Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-7094.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= 7096. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76903441 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99942 -24.80371 -24.79113 -19.22394 -14.51201 Alpha occ. eigenvalues -- -14.44952 -14.41718 -14.41167 -14.40955 -10.36647 Alpha occ. eigenvalues -- -10.36256 -10.34943 -10.34117 -10.34060 -10.32168 Alpha occ. eigenvalues -- -10.32090 -10.31310 -10.31018 -10.30759 -10.30427 Alpha occ. eigenvalues -- -10.29562 -10.29257 -10.28954 -10.28775 -10.28558 Alpha occ. eigenvalues -- -10.28370 -10.28343 -10.28264 -10.27716 -10.27636 Alpha occ. eigenvalues -- -10.25337 -8.06189 -6.02673 -6.02290 -6.01998 Alpha occ. eigenvalues -- -1.31995 -1.31270 -1.18376 -1.12051 -1.06572 Alpha occ. eigenvalues -- -1.00214 -0.99370 -0.96780 -0.96430 -0.94066 Alpha occ. eigenvalues -- -0.91197 -0.89463 -0.88274 -0.85695 -0.84980 Alpha occ. eigenvalues -- -0.84848 -0.82972 -0.81189 -0.75425 -0.73560 Alpha occ. eigenvalues -- -0.71927 -0.71846 -0.71723 -0.70452 -0.68561 Alpha occ. eigenvalues -- -0.67900 -0.66560 -0.64235 -0.63531 -0.62426 Alpha occ. eigenvalues -- -0.61739 -0.61293 -0.59591 -0.59196 -0.57357 Alpha occ. eigenvalues -- -0.56850 -0.56163 -0.55246 -0.54752 -0.54239 Alpha occ. eigenvalues -- -0.53772 -0.53074 -0.52360 -0.51941 -0.51388 Alpha occ. eigenvalues -- -0.50986 -0.50628 -0.50423 -0.50014 -0.49569 Alpha occ. eigenvalues -- -0.48490 -0.47317 -0.47050 -0.46213 -0.45735 Alpha occ. eigenvalues -- -0.44612 -0.44096 -0.43881 -0.43289 -0.43187 Alpha occ. eigenvalues -- -0.42975 -0.42806 -0.42405 -0.41760 -0.41373 Alpha occ. eigenvalues -- -0.39785 -0.39126 -0.36750 -0.35909 -0.35741 Alpha occ. eigenvalues -- -0.35535 -0.34351 -0.33812 -0.33448 -0.32706 Alpha occ. eigenvalues -- -0.32289 -0.30691 -0.28244 Alpha virt. eigenvalues -- -0.02067 0.01599 0.02825 0.03286 0.03977 Alpha virt. eigenvalues -- 0.04630 0.05728 0.09115 0.09220 0.09699 Alpha virt. eigenvalues -- 0.12672 0.13146 0.14301 0.15188 0.16328 Alpha virt. eigenvalues -- 0.16520 0.16866 0.17579 0.18333 0.19100 Alpha virt. eigenvalues -- 0.19443 0.19510 0.19594 0.20272 0.21340 Alpha virt. eigenvalues -- 0.21633 0.21730 0.22263 0.23145 0.23539 Alpha virt. eigenvalues -- 0.24288 0.24492 0.25092 0.25684 0.26011 Alpha virt. eigenvalues -- 0.26335 0.27009 0.27634 0.28634 0.29720 Alpha virt. eigenvalues -- 0.30161 0.30727 0.31146 0.32160 0.32920 Alpha virt. eigenvalues -- 0.34182 0.34996 0.35508 0.35644 0.37306 Alpha virt. eigenvalues -- 0.38122 0.38404 0.39617 0.40523 0.41677 Alpha virt. eigenvalues -- 0.42499 0.43304 0.43849 0.45823 0.45979 Alpha virt. eigenvalues -- 0.48430 0.49141 0.49850 0.50342 0.53399 Alpha virt. eigenvalues -- 0.53999 0.54935 0.55219 0.55950 0.56913 Alpha virt. eigenvalues -- 0.57153 0.57301 0.57703 0.58227 0.59352 Alpha virt. eigenvalues -- 0.59470 0.59739 0.60061 0.60434 0.61677 Alpha virt. eigenvalues -- 0.61794 0.62341 0.62434 0.63384 0.63743 Alpha virt. eigenvalues -- 0.63760 0.63871 0.64504 0.65062 0.65697 Alpha virt. eigenvalues -- 0.65929 0.66119 0.66888 0.67597 0.67717 Alpha virt. eigenvalues -- 0.68691 0.70144 0.70428 0.70638 0.70762 Alpha virt. eigenvalues -- 0.71514 0.71764 0.72024 0.72092 0.73080 Alpha virt. eigenvalues -- 0.73772 0.75178 0.76207 0.76501 0.77661 Alpha virt. eigenvalues -- 0.78392 0.78862 0.79748 0.79880 0.80849 Alpha virt. eigenvalues -- 0.81967 0.82742 0.83424 0.83704 0.84091 Alpha virt. eigenvalues -- 0.84281 0.85032 0.85054 0.85794 0.86240 Alpha virt. eigenvalues -- 0.86906 0.87572 0.87654 0.87973 0.88410 Alpha virt. eigenvalues -- 0.88845 0.89533 0.89981 0.90822 0.91361 Alpha virt. eigenvalues -- 0.91998 0.92644 0.93011 0.93449 0.93603 Alpha virt. eigenvalues -- 0.94274 0.94754 0.95427 0.95811 0.96848 Alpha virt. eigenvalues -- 0.97981 0.99050 0.99565 1.00206 1.00877 Alpha virt. eigenvalues -- 1.01022 1.01559 1.02974 1.03782 1.04097 Alpha virt. eigenvalues -- 1.04852 1.05439 1.06036 1.07297 1.08291 Alpha virt. eigenvalues -- 1.09159 1.10692 1.10902 1.12762 1.14476 Alpha virt. eigenvalues -- 1.16149 1.17583 1.18439 1.19216 1.19809 Alpha virt. eigenvalues -- 1.20901 1.21331 1.22387 1.22877 1.23636 Alpha virt. eigenvalues -- 1.24586 1.25329 1.27048 1.27607 1.28431 Alpha virt. eigenvalues -- 1.28908 1.29567 1.31551 1.32199 1.33454 Alpha virt. eigenvalues -- 1.34181 1.34358 1.36193 1.36847 1.38513 Alpha virt. eigenvalues -- 1.38824 1.39935 1.40863 1.41682 1.42334 Alpha virt. eigenvalues -- 1.42546 1.43602 1.43803 1.44248 1.44710 Alpha virt. eigenvalues -- 1.45225 1.45368 1.45923 1.46998 1.47539 Alpha virt. eigenvalues -- 1.48783 1.49728 1.50179 1.50761 1.51562 Alpha virt. eigenvalues -- 1.52570 1.54052 1.54539 1.55527 1.56651 Alpha virt. eigenvalues -- 1.57787 1.58225 1.59616 1.59742 1.61633 Alpha virt. eigenvalues -- 1.62970 1.64684 1.66264 1.68894 1.69792 Alpha virt. eigenvalues -- 1.71170 1.72357 1.74242 1.74937 1.76794 Alpha virt. eigenvalues -- 1.78567 1.79651 1.81178 1.82294 1.82374 Alpha virt. eigenvalues -- 1.83061 1.83527 1.84666 1.84910 1.86410 Alpha virt. eigenvalues -- 1.87076 1.87284 1.87745 1.88394 1.88551 Alpha virt. eigenvalues -- 1.88839 1.89795 1.91711 1.92249 1.92808 Alpha virt. eigenvalues -- 1.93911 1.94850 1.95606 1.96548 1.98000 Alpha virt. eigenvalues -- 1.98406 1.98991 1.99150 2.00227 2.00580 Alpha virt. eigenvalues -- 2.00969 2.01329 2.01831 2.02609 2.03418 Alpha virt. eigenvalues -- 2.04273 2.04608 2.04861 2.05086 2.06722 Alpha virt. eigenvalues -- 2.07446 2.07868 2.09232 2.10439 2.11972 Alpha virt. eigenvalues -- 2.12361 2.13089 2.13500 2.14160 2.15150 Alpha virt. eigenvalues -- 2.15649 2.16677 2.17451 2.18073 2.18864 Alpha virt. eigenvalues -- 2.19273 2.19867 2.21393 2.22312 2.23052 Alpha virt. eigenvalues -- 2.24044 2.25003 2.26864 2.28153 2.29272 Alpha virt. eigenvalues -- 2.29943 2.30889 2.31524 2.32281 2.32882 Alpha virt. eigenvalues -- 2.34067 2.34396 2.34691 2.35196 2.37004 Alpha virt. eigenvalues -- 2.37085 2.37999 2.38032 2.39263 2.39996 Alpha virt. eigenvalues -- 2.41734 2.42264 2.42655 2.44029 2.44691 Alpha virt. eigenvalues -- 2.45507 2.46874 2.47129 2.47976 2.48337 Alpha virt. eigenvalues -- 2.49042 2.51049 2.52201 2.52656 2.53602 Alpha virt. eigenvalues -- 2.54703 2.55718 2.55885 2.56775 2.57024 Alpha virt. eigenvalues -- 2.57831 2.59430 2.60555 2.60845 2.62607 Alpha virt. eigenvalues -- 2.63653 2.64072 2.64807 2.65306 2.65615 Alpha virt. eigenvalues -- 2.65923 2.66759 2.67292 2.68202 2.68748 Alpha virt. eigenvalues -- 2.68934 2.71015 2.72600 2.73172 2.73483 Alpha virt. eigenvalues -- 2.74546 2.75472 2.75806 2.76741 2.76827 Alpha virt. eigenvalues -- 2.78998 2.79769 2.82067 2.82701 2.83444 Alpha virt. eigenvalues -- 2.84096 2.85437 2.86488 2.87361 2.89619 Alpha virt. eigenvalues -- 2.90318 2.91544 2.91725 2.93750 2.96044 Alpha virt. eigenvalues -- 2.96790 2.98650 2.98665 3.00695 3.01836 Alpha virt. eigenvalues -- 3.03506 3.05308 3.08539 3.11471 3.12026 Alpha virt. eigenvalues -- 3.13383 3.13859 3.15805 3.17388 3.19305 Alpha virt. eigenvalues -- 3.20779 3.25481 3.26152 3.26983 3.27206 Alpha virt. eigenvalues -- 3.30937 3.32378 3.33769 3.37414 3.38717 Alpha virt. eigenvalues -- 3.43118 3.43385 3.45966 3.47747 3.52492 Alpha virt. eigenvalues -- 3.53791 3.54507 3.55037 3.56771 3.59274 Alpha virt. eigenvalues -- 3.61010 3.62737 3.63954 3.85119 3.86014 Alpha virt. eigenvalues -- 3.91590 4.02141 4.08730 4.11848 4.13325 Alpha virt. eigenvalues -- 4.14459 4.15589 4.19968 4.20326 4.21216 Alpha virt. eigenvalues -- 4.23206 4.25127 4.28164 4.34177 4.37828 Alpha virt. eigenvalues -- 4.41693 4.42888 4.47170 4.48753 4.49060 Alpha virt. eigenvalues -- 4.49940 4.54180 4.58828 4.65001 4.69891 Alpha virt. eigenvalues -- 4.70330 4.82103 4.92483 4.97788 5.37092 Alpha virt. eigenvalues -- 5.75124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.388639 -0.000074 -0.000000 -0.000002 0.000031 -0.086988 2 F -0.000074 9.098299 -0.000001 0.000016 -0.000607 -0.000001 3 F -0.000000 -0.000001 9.067369 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000016 0.000000 8.214329 -0.005449 0.003467 5 N 0.000031 -0.000607 -0.000000 -0.005449 6.698009 0.000017 6 N -0.086988 -0.000001 -0.000000 0.003467 0.000017 6.852952 7 N -0.000001 -0.000004 -0.000000 -0.018137 0.272282 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000015 -0.076138 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002087 0.001450 0.000000 0.229729 -0.036849 -0.002909 11 C -0.060394 -0.006840 -0.000000 -0.061857 0.003546 -0.061714 12 C 0.002588 -0.004299 -0.000000 -0.042205 0.242336 -0.004213 13 C -0.000166 -0.060907 0.000021 -0.054876 -0.008248 0.000071 14 C 0.002885 0.000101 -0.000000 -0.004137 -0.000077 -0.006749 15 C 0.303538 -0.000025 0.000000 -0.003754 0.000336 0.462718 16 C -0.000077 0.279713 0.003403 0.003195 -0.000299 -0.000001 17 C 0.000004 0.002903 0.003158 -0.007173 0.000888 0.000001 18 C -0.076539 -0.000000 -0.000000 0.000319 -0.000005 0.429822 19 C -0.000001 -0.039103 -0.039808 -0.000052 -0.000029 0.000000 20 C -0.000000 -0.000011 -0.043201 0.001000 0.000001 0.000000 21 C -0.000002 0.000102 0.000000 -0.000213 0.396371 -0.000000 22 C 0.312339 0.000000 0.000000 -0.000011 -0.000000 -0.111568 23 C -0.000000 0.002472 0.302231 -0.000014 0.000013 0.000000 24 C 0.004031 -0.000000 -0.000000 0.000018 -0.000000 -0.065301 25 C 0.000000 -0.000000 0.000000 0.000233 -0.108898 -0.000000 26 C 0.000258 0.000000 0.000000 0.000000 0.000000 0.005116 27 C 0.000149 -0.000000 0.000000 -0.000089 0.000000 -0.009739 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000859 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001451 0.014217 0.000000 0.003317 -0.000008 0.004029 33 H -0.001532 0.000175 0.000000 -0.000736 -0.036647 0.002699 34 H 0.001632 0.013658 0.000000 0.003572 -0.033598 0.000186 35 H 0.000247 -0.000002 -0.000000 0.008043 -0.000002 0.007346 36 H -0.000186 0.000006 0.000000 -0.000435 -0.000001 0.000297 37 H 0.001190 -0.000000 0.000000 0.000247 0.000001 -0.000423 38 H 0.000011 0.000001 0.000000 0.289879 -0.008221 0.000024 39 H 0.000000 -0.000019 -0.000020 0.021358 0.000055 -0.000000 40 H 0.000000 -0.000572 -0.001856 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001187 0.000003 -0.000001 0.000000 42 H -0.000000 0.000465 0.000000 0.000001 -0.044202 -0.000000 43 H -0.030467 0.000000 -0.000000 -0.000000 0.000000 0.004387 44 H 0.000000 -0.000000 0.000000 0.000004 0.005068 -0.000000 45 H -0.000008 0.000000 0.000000 0.000000 -0.000000 -0.000004 46 H 0.000138 -0.000000 -0.000000 0.000394 -0.000000 0.018016 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 -0.000002 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002087 -0.060394 0.002588 2 F -0.000004 0.000003 0.000000 0.001450 -0.006840 -0.004299 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018137 -0.000015 -0.000000 0.229729 -0.061857 -0.042205 5 N 0.272282 -0.076138 0.000000 -0.036849 0.003546 0.242336 6 N 0.000003 0.000000 -0.000000 -0.002909 -0.061714 -0.004213 7 N 6.795194 -0.062587 -0.000000 0.000008 0.000008 -0.055301 8 N -0.062587 6.689777 0.000000 -0.000155 0.000001 0.005058 9 N -0.000000 0.000000 6.641777 -0.000000 0.000000 0.000000 10 C 0.000008 -0.000155 -0.000000 4.899594 0.355453 0.340408 11 C 0.000008 0.000001 0.000000 0.355453 5.081016 -0.049464 12 C -0.055301 0.005058 0.000000 0.340408 -0.049464 5.006224 13 C -0.001097 -0.000389 -0.000000 0.275636 -0.063223 -0.063196 14 C -0.000001 -0.000000 -0.000000 -0.039454 0.363959 0.005013 15 C -0.000017 -0.000000 0.000000 -0.035307 0.320160 -0.008412 16 C -0.000011 -0.000066 0.000000 -0.052462 -0.000259 -0.005406 17 C 0.000688 -0.000078 -0.000000 -0.040917 -0.003424 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-0.000000 0.000000 0.000175 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 -0.000035 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000122 -0.000000 -0.000000 0.000000 0.000000 43 H 0.512375 -0.000000 0.001897 -0.000011 -0.000001 0.000000 44 H -0.000000 0.537287 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001897 -0.000000 0.591562 -0.000141 -0.004938 0.000015 46 H -0.000011 -0.000000 -0.000141 0.554611 0.000014 -0.004718 47 H -0.000001 0.000000 -0.004938 0.000014 0.566973 -0.000145 48 H 0.000000 0.000000 0.000015 -0.004718 -0.000145 0.566373 Mulliken charges: 1 1 S 0.242279 2 F -0.301117 3 F -0.290107 4 O -0.579968 5 N -0.259674 6 N -0.442273 7 N -0.315378 8 N -0.473554 9 N -0.476486 10 C 0.248533 11 C -0.099618 12 C -0.074596 13 C 0.020500 14 C -0.310274 15 C 0.058662 16 C 0.311058 17 C -0.124983 18 C 0.250825 19 C -0.195522 20 C -0.146045 21 C 0.274241 22 C -0.342582 23 C 0.351592 24 C 0.090583 25 C 0.223117 26 C -0.133957 27 C -0.125394 28 C -0.094698 29 C -0.089088 30 C 0.086174 31 C 0.224427 32 H 0.119393 33 H 0.166201 34 H 0.147254 35 H 0.145201 36 H 0.114245 37 H 0.112619 38 H 0.336300 39 H 0.128954 40 H 0.135942 41 H 0.124310 42 H 0.158149 43 H 0.158018 44 H 0.138761 45 H 0.110671 46 H 0.136688 47 H 0.130032 48 H 0.130584 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.242279 2 F -0.301117 3 F -0.290107 4 O -0.243669 5 N -0.259674 6 N -0.442273 7 N -0.315378 8 N -0.473554 9 N -0.476486 10 C 0.248533 11 C 0.019775 12 C 0.238859 13 C 0.020500 14 C 0.061791 15 C 0.058662 16 C 0.311058 17 C 0.003971 18 C 0.250825 19 C -0.059579 20 C -0.021735 21 C 0.432391 22 C -0.184565 23 C 0.351592 24 C 0.090583 25 C 0.361879 26 C -0.023285 27 C 0.011294 28 C 0.035334 29 C 0.041496 30 C 0.086174 31 C 0.224427 Electronic spatial extent (au): = 17301.1337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6499 Y= -2.9386 Z= 4.4456 Tot= 7.0724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.0329 YY= -190.2616 ZZ= -168.6200 XY= -5.5401 XZ= 23.7016 YZ= -5.2268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7280 YY= 11.0432 ZZ= 32.6848 XY= -5.5401 XZ= 23.7016 YZ= -5.2268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -553.1501 YYY= 12.8926 ZZZ= -44.2539 XYY= 11.8026 XXY= -136.2892 XXZ= 200.0611 XZZ= -27.2437 YZZ= 16.1452 YYZ= -37.2940 XYZ= 22.4667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24819.5574 YYYY= -3021.2609 ZZZZ= -1952.9683 XXXY= -735.7673 XXXZ= 1477.5656 YYYX= 334.3744 YYYZ= 63.3638 ZZZX= 14.1217 ZZZY= 167.8755 XXYY= -3859.7815 XXZZ= -3361.3597 YYZZ= -817.7783 XXYZ= 100.7019 YYXZ= 53.5219 ZZXY= -44.7079 N-N= 3.098060435601D+03 E-N=-1.039660946086D+04 KE= 1.781634845426D+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 0.000586277 0.000281247 -0.000707377 2 9 -0.000165677 -0.000065299 -0.000722639 3 9 -0.001359991 -0.000181560 -0.000345995 4 8 0.000829262 0.000704996 -0.001052425 5 7 -0.001121169 0.000664881 0.000615380 6 7 0.000401457 0.000197556 -0.000871583 7 7 -0.000411130 0.000749857 0.000134246 8 7 -0.000167628 0.000737847 -0.000623162 9 7 0.000595982 0.000210980 -0.000277598 10 6 -0.000800665 -0.000438884 0.001232007 11 6 -0.000253285 0.000002970 0.000240099 12 6 0.000097628 -0.000645059 0.000368806 13 6 0.000138185 0.000055610 -0.000291874 14 6 -0.000116105 -0.000034250 0.000239346 15 6 -0.000994373 -0.000445239 0.001149397 16 6 0.000142322 -0.000137288 0.000851837 17 6 0.000322484 -0.000007872 0.000152486 18 6 0.000108514 -0.000051097 0.000431019 19 6 -0.000366272 -0.000050739 -0.000009037 20 6 -0.000569485 0.000022404 -0.000434767 21 6 0.000908923 -0.002502764 0.001451784 22 6 0.000088758 -0.000082043 0.000013770 23 6 0.002037219 0.000240648 0.000584065 24 6 -0.000255929 0.000000297 0.000058838 25 6 0.000696140 0.000676010 -0.001651594 26 6 0.000250206 -0.000250211 0.000667948 27 6 0.000174052 0.000039824 -0.000070526 28 6 0.000714585 -0.000021442 0.000379942 29 6 -0.000061132 0.000393400 -0.001155453 30 6 -0.000305191 -0.000110376 0.000152865 31 6 -0.001044999 -0.000330820 0.000397749 32 1 0.000210835 0.000022163 -0.000271823 33 1 -0.000193468 0.000204099 0.000241355 34 1 0.000166677 0.000182067 -0.000137132 35 1 -0.000044597 -0.000298199 -0.000204548 36 1 0.000065964 -0.000017191 -0.000016113 37 1 -0.000054732 0.000064906 -0.000013020 38 1 -0.000444343 -0.000021425 -0.000167074 39 1 -0.000356887 0.000079827 -0.000201487 40 1 0.000034892 -0.000010632 0.000130659 41 1 0.000167976 0.000038499 -0.000123595 42 1 0.000166996 -0.000030760 -0.000004400 43 1 0.000004223 -0.000058597 0.000163960 44 1 0.000049761 0.000039629 -0.000157834 45 1 0.000102690 0.000129132 -0.000160832 46 1 0.000466594 0.000201479 -0.000220022 47 1 -0.000203783 -0.000114520 0.000237460 48 1 -0.000237762 -0.000034061 -0.000003107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502764 RMS 0.000538570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061566 RMS 0.000345873 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=-2.19691587D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04974345 RMS(Int)= 0.00071897 Iteration 2 RMS(Cart)= 0.00133400 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30651 -0.00047 0.00000 -0.00150 -0.00150 3.30501 R2 3.24742 -0.00043 0.00000 -0.00151 -0.00151 3.24591 R3 2.56372 -0.00072 0.00000 -0.00135 -0.00135 2.56238 R4 2.53007 0.00141 0.00000 0.00246 0.00246 2.53253 R5 2.65541 0.00140 0.00000 0.00313 0.00313 2.65854 R6 1.84391 0.00006 0.00000 0.00012 0.00012 1.84403 R7 2.55574 0.00099 0.00000 0.00162 0.00162 2.55737 R8 2.74082 0.00028 0.00000 0.00073 0.00073 2.74155 R9 2.53707 -0.00127 0.00000 -0.00231 -0.00231 2.53476 R10 2.44148 0.00128 0.00000 0.00195 0.00195 2.44343 R11 2.60640 0.00087 0.00000 0.00186 0.00186 2.60827 R12 2.49500 -0.00052 0.00000 -0.00087 -0.00087 2.49413 R13 2.49068 0.00206 0.00000 0.00343 0.00343 2.49411 R14 2.55610 0.00083 0.00000 0.00168 0.00168 2.55778 R15 2.18616 0.00069 0.00000 0.00053 0.00053 2.18669 R16 2.94820 0.00039 0.00000 0.00147 0.00147 2.94967 R17 2.92079 0.00024 0.00000 0.00086 0.00086 2.92164 R18 2.90039 0.00006 0.00000 0.00022 0.00022 2.90061 R19 2.89413 0.00016 0.00000 0.00055 0.00055 2.89468 R20 2.84817 0.00043 0.00000 0.00135 0.00135 2.84952 R21 2.06669 -0.00032 0.00000 -0.00094 -0.00094 2.06575 R22 2.06192 -0.00012 0.00000 -0.00035 -0.00035 2.06157 R23 2.05737 -0.00024 0.00000 -0.00070 -0.00070 2.05668 R24 2.62844 0.00019 0.00000 0.00041 0.00041 2.62885 R25 2.63365 0.00031 0.00000 0.00069 0.00069 2.63433 R26 2.05870 -0.00000 0.00000 -0.00001 -0.00001 2.05869 R27 2.06303 -0.00005 0.00000 -0.00015 -0.00015 2.06289 R28 2.06400 -0.00008 0.00000 -0.00023 -0.00023 2.06377 R29 2.61071 -0.00000 0.00000 -0.00002 -0.00002 2.61069 R30 2.62493 0.00009 0.00000 0.00021 0.00021 2.62514 R31 2.04602 -0.00007 0.00000 -0.00019 -0.00019 2.04583 R32 2.57953 -0.00012 0.00000 -0.00031 -0.00032 2.57922 R33 2.78608 0.00020 0.00000 0.00056 0.00056 2.78664 R34 2.61603 -0.00001 0.00000 -0.00005 -0.00005 2.61598 R35 2.04514 0.00008 0.00000 0.00021 0.00021 2.04535 R36 2.61407 0.00001 0.00000 0.00002 0.00002 2.61409 R37 2.04672 0.00006 0.00000 0.00017 0.00017 2.04689 R38 2.04240 -0.00006 0.00000 -0.00016 -0.00016 2.04224 R39 2.03919 0.00013 0.00000 0.00036 0.00036 2.03956 R40 2.64219 0.00054 0.00000 0.00117 0.00117 2.64336 R41 2.64170 0.00071 0.00000 0.00153 0.00153 2.64323 R42 2.04172 0.00014 0.00000 0.00039 0.00039 2.04211 R43 2.61431 -0.00013 0.00000 -0.00027 -0.00027 2.61404 R44 2.04913 -0.00020 0.00000 -0.00055 -0.00055 2.04857 R45 2.61608 -0.00023 0.00000 -0.00048 -0.00048 2.61559 R46 2.04675 -0.00027 0.00000 -0.00077 -0.00077 2.04598 R47 2.64129 0.00051 0.00000 0.00112 0.00112 2.64241 R48 2.04833 -0.00004 0.00000 -0.00011 -0.00011 2.04822 R49 2.63981 0.00032 0.00000 0.00070 0.00070 2.64051 R50 2.04852 -0.00002 0.00000 -0.00004 -0.00004 2.04848 R51 2.71133 -0.00047 0.00000 -0.00117 -0.00117 2.71016 A1 1.55794 0.00062 0.00000 0.00192 0.00192 1.55987 A2 1.88320 -0.00021 0.00000 -0.00130 -0.00130 1.88190 A3 2.09959 -0.00017 0.00000 -0.00046 -0.00046 2.09913 A4 1.90552 0.00036 0.00000 0.00113 0.00113 1.90665 A5 2.27729 -0.00019 0.00000 -0.00056 -0.00056 2.27672 A6 1.96006 -0.00030 0.00000 -0.00047 -0.00046 1.95959 A7 1.79368 0.00082 0.00000 0.00276 0.00276 1.79643 A8 1.79198 0.00068 0.00000 0.00387 0.00387 1.79585 A9 1.87211 0.00039 0.00000 0.00367 0.00367 1.87579 A10 1.90330 -0.00010 0.00000 -0.00040 -0.00040 1.90290 A11 1.93003 -0.00024 0.00000 -0.00254 -0.00254 1.92749 A12 1.92196 -0.00013 0.00000 -0.00001 -0.00001 1.92196 A13 1.90718 -0.00014 0.00000 -0.00102 -0.00102 1.90615 A14 1.92849 0.00023 0.00000 0.00037 0.00037 1.92886 A15 1.93936 0.00018 0.00000 0.00254 0.00253 1.94189 A16 1.96875 0.00018 0.00000 0.00344 0.00343 1.97219 A17 1.85560 -0.00010 0.00000 -0.00206 -0.00206 1.85354 A18 1.91554 -0.00006 0.00000 0.00157 0.00155 1.91709 A19 1.90749 -0.00019 0.00000 -0.00447 -0.00447 1.90302 A20 1.87430 -0.00002 0.00000 -0.00159 -0.00159 1.87271 A21 1.94802 -0.00024 0.00000 -0.00098 -0.00098 1.94705 A22 1.89406 -0.00022 0.00000 -0.00316 -0.00316 1.89090 A23 1.87712 0.00015 0.00000 0.00130 0.00130 1.87843 A24 1.89199 0.00033 0.00000 0.00215 0.00215 1.89414 A25 1.94192 0.00011 0.00000 0.00168 0.00168 1.94360 A26 1.91003 -0.00014 0.00000 -0.00117 -0.00117 1.90885 A27 2.14396 -0.00028 0.00000 -0.00117 -0.00117 2.14279 A28 2.10898 0.00028 0.00000 0.00106 0.00106 2.11004 A29 2.03021 0.00001 0.00000 0.00011 0.00011 2.03032 A30 1.91615 0.00054 0.00000 0.00381 0.00381 1.91996 A31 1.93378 -0.00002 0.00000 -0.00030 -0.00030 1.93349 A32 1.92208 -0.00012 0.00000 -0.00099 -0.00099 1.92109 A33 1.90116 -0.00022 0.00000 -0.00085 -0.00085 1.90031 A34 1.89825 -0.00018 0.00000 -0.00083 -0.00083 1.89742 A35 1.89181 -0.00002 0.00000 -0.00093 -0.00093 1.89088 A36 1.98331 -0.00036 0.00000 -0.00114 -0.00114 1.98217 A37 2.11247 -0.00007 0.00000 -0.00047 -0.00048 2.11198 A38 2.18722 0.00043 0.00000 0.00150 0.00149 2.18871 A39 2.07777 -0.00003 0.00000 -0.00013 -0.00013 2.07764 A40 2.04369 0.00003 0.00000 0.00010 0.00010 2.04379 A41 2.16173 0.00000 0.00000 0.00003 0.00003 2.16176 A42 2.13040 0.00002 0.00000 0.00019 0.00018 2.13058 A43 2.05280 0.00040 0.00000 0.00246 0.00246 2.05525 A44 2.09996 -0.00041 0.00000 -0.00262 -0.00262 2.09734 A45 1.99889 0.00009 0.00000 0.00042 0.00042 1.99931 A46 2.07043 0.00079 0.00000 0.00313 0.00313 2.07356 A47 2.21384 -0.00088 0.00000 -0.00354 -0.00354 2.21031 A48 2.04624 -0.00016 0.00000 -0.00078 -0.00078 2.04546 A49 2.11365 -0.00003 0.00000 -0.00033 -0.00033 2.11332 A50 2.12329 0.00020 0.00000 0.00111 0.00111 2.12440 A51 2.06987 -0.00025 0.00000 -0.00111 -0.00111 2.06876 A52 2.12445 -0.00008 0.00000 -0.00073 -0.00073 2.12372 A53 2.08887 0.00033 0.00000 0.00184 0.00184 2.09071 A54 1.93061 -0.00078 0.00000 -0.00321 -0.00321 1.92740 A55 2.14278 0.00026 0.00000 0.00078 0.00078 2.14356 A56 2.20978 0.00052 0.00000 0.00243 0.00243 2.21221 A57 1.92455 -0.00005 0.00000 -0.00073 -0.00073 1.92382 A58 2.11170 -0.00009 0.00000 -0.00035 -0.00035 2.11135 A59 2.24692 0.00014 0.00000 0.00108 0.00108 2.24800 A60 2.06981 -0.00014 0.00000 -0.00053 -0.00053 2.06928 A61 2.08544 -0.00026 0.00000 -0.00103 -0.00103 2.08442 A62 2.12793 0.00039 0.00000 0.00156 0.00156 2.12949 A63 2.12595 -0.00076 0.00000 -0.00306 -0.00306 2.12288 A64 2.08228 0.00071 0.00000 0.00280 0.00280 2.08507 A65 2.07496 0.00005 0.00000 0.00027 0.00027 2.07523 A66 2.00294 -0.00108 0.00000 -0.00453 -0.00453 1.99841 A67 2.12486 0.00044 0.00000 0.00164 0.00165 2.12650 A68 2.15538 0.00064 0.00000 0.00288 0.00288 2.15826 A69 2.10874 -0.00008 0.00000 -0.00028 -0.00028 2.10846 A70 2.09871 0.00015 0.00000 0.00085 0.00085 2.09956 A71 2.07569 -0.00007 0.00000 -0.00056 -0.00056 2.07513 A72 2.10611 0.00020 0.00000 0.00097 0.00097 2.10708 A73 2.07015 0.00039 0.00000 0.00259 0.00259 2.07273 A74 2.10693 -0.00059 0.00000 -0.00355 -0.00355 2.10338 A75 2.09225 -0.00030 0.00000 -0.00126 -0.00126 2.09098 A76 2.10212 -0.00019 0.00000 -0.00148 -0.00148 2.10063 A77 2.08881 0.00049 0.00000 0.00275 0.00275 2.09156 A78 2.09453 -0.00054 0.00000 -0.00240 -0.00239 2.09213 A79 2.10055 0.00002 0.00000 -0.00033 -0.00033 2.10022 A80 2.08811 0.00051 0.00000 0.00273 0.00273 2.09084 A81 2.08978 0.00066 0.00000 0.00271 0.00271 2.09248 A82 2.09480 -0.00022 0.00000 -0.00089 -0.00089 2.09390 A83 2.09861 -0.00045 0.00000 -0.00181 -0.00181 2.09680 A84 3.14009 0.00001 0.00000 0.00058 0.00058 3.14067 A85 3.14109 -0.00000 0.00000 -0.00027 -0.00027 3.14082 D1 0.00629 -0.00001 0.00000 0.00003 0.00003 0.00632 D2 3.12818 -0.00008 0.00000 -0.00602 -0.00601 3.12216 D3 -0.00516 0.00003 0.00000 0.00121 0.00121 -0.00395 D4 3.13090 0.00002 0.00000 0.00077 0.00077 3.13167 D5 -2.78602 -0.00030 0.00000 -0.01704 -0.01704 -2.80306 D6 -0.70495 -0.00028 0.00000 -0.01517 -0.01517 -0.72012 D7 1.41895 -0.00022 0.00000 -0.01659 -0.01658 1.40237 D8 3.10657 -0.00002 0.00000 -0.00051 -0.00052 3.10605 D9 0.00332 -0.00006 0.00000 -0.00319 -0.00320 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-3.02711 0.00006 0.00000 -0.02996 -0.02996 -3.05707 D47 1.15498 -0.00004 0.00000 -0.03093 -0.03093 1.12405 D48 -3.07236 -0.00004 0.00000 -0.05081 -0.05081 -3.12317 D49 0.07881 -0.00004 0.00000 -0.05035 -0.05035 0.02846 D50 1.15397 -0.00029 0.00000 -0.05318 -0.05318 1.10079 D51 -1.97805 -0.00028 0.00000 -0.05271 -0.05271 -2.03076 D52 -0.96337 -0.00019 0.00000 -0.05274 -0.05274 -1.01611 D53 2.18780 -0.00018 0.00000 -0.05227 -0.05227 2.13553 D54 1.11924 0.00017 0.00000 0.00681 0.00682 1.12605 D55 -0.98142 0.00010 0.00000 0.00558 0.00558 -0.97584 D56 -3.07428 0.00021 0.00000 0.00757 0.00757 -3.06671 D57 -1.07039 -0.00014 0.00000 -0.00059 -0.00059 -1.07098 D58 3.11213 -0.00021 0.00000 -0.00183 -0.00183 3.11031 D59 1.01928 -0.00010 0.00000 0.00016 0.00016 1.01944 D60 -3.12157 0.00003 0.00000 0.00305 0.00305 -3.11852 D61 1.06095 -0.00004 0.00000 0.00181 0.00181 1.06276 D62 -1.03191 0.00007 0.00000 0.00381 0.00381 -1.02810 D63 1.94734 -0.00007 0.00000 0.00175 0.00175 1.94909 D64 -1.21638 -0.00016 0.00000 -0.00508 -0.00508 -1.22146 D65 -2.16316 0.00025 0.00000 0.00875 0.00875 -2.15441 D66 0.95631 0.00016 0.00000 0.00193 0.00193 0.95823 D67 -0.09138 -0.00003 0.00000 0.00333 0.00334 -0.08805 D68 3.02808 -0.00011 0.00000 -0.00349 -0.00349 3.02459 D69 0.00547 -0.00011 0.00000 -0.00453 -0.00453 0.00094 D70 -3.13648 -0.00001 0.00000 -0.00055 -0.00055 -3.13703 D71 3.13789 -0.00011 0.00000 -0.00497 -0.00497 3.13292 D72 -0.00406 -0.00002 0.00000 -0.00099 -0.00099 -0.00506 D73 3.13577 0.00002 0.00000 0.00087 0.00087 3.13664 D74 0.00338 -0.00005 0.00000 -0.00217 -0.00217 0.00121 D75 0.00316 0.00003 0.00000 0.00131 0.00132 0.00447 D76 -3.12924 -0.00004 0.00000 -0.00172 -0.00172 -3.13096 D77 -3.14014 0.00009 0.00000 0.00412 0.00412 -3.13602 D78 0.00180 0.00008 0.00000 0.00340 0.00340 0.00520 D79 0.00181 0.00000 0.00000 0.00021 0.00021 0.00202 D80 -3.13944 -0.00001 0.00000 -0.00051 -0.00051 -3.13995 D81 -0.00013 -0.00002 0.00000 -0.00087 -0.00087 -0.00100 D82 -3.14130 -0.00002 0.00000 -0.00086 -0.00086 3.14103 D83 3.13202 0.00005 0.00000 0.00227 0.00227 3.13428 D84 -0.00915 0.00005 0.00000 0.00228 0.00228 -0.00687 D85 0.00333 -0.00004 0.00000 -0.00220 -0.00221 0.00112 D86 -3.13218 -0.00003 0.00000 -0.00172 -0.00172 -3.13390 D87 3.13715 0.00001 0.00000 0.00046 0.00046 3.13760 D88 0.00164 0.00002 0.00000 0.00095 0.00095 0.00258 D89 -3.01871 0.00001 0.00000 0.00067 0.00067 -3.01804 D90 0.12414 0.00001 0.00000 0.00063 0.00063 0.12477 D91 0.13094 -0.00003 0.00000 -0.00208 -0.00208 0.12886 D92 -3.00939 -0.00003 0.00000 -0.00212 -0.00212 -3.01152 D93 3.14113 0.00001 0.00000 0.00044 0.00044 3.14158 D94 0.00153 0.00001 0.00000 0.00030 0.00030 0.00183 D95 -0.00081 0.00003 0.00000 0.00117 0.00117 0.00036 D96 -3.14042 0.00002 0.00000 0.00103 0.00103 -3.13938 D97 3.14127 -0.00000 0.00000 -0.00012 -0.00012 3.14115 D98 -0.00233 0.00000 0.00000 0.00002 0.00002 -0.00231 D99 -0.00075 -0.00000 0.00000 -0.00013 -0.00013 -0.00088 D100 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D101 -3.13413 -0.00001 0.00000 -0.00040 -0.00040 -3.13453 D102 0.01692 -0.00003 0.00000 -0.00129 -0.00129 0.01564 D103 0.00621 -0.00001 0.00000 -0.00035 -0.00035 0.00586 D104 -3.12593 -0.00003 0.00000 -0.00124 -0.00124 -3.12716 D105 3.13494 0.00001 0.00000 0.00062 0.00062 3.13556 D106 -0.00552 0.00002 0.00000 0.00097 0.00097 -0.00454 D107 -0.00543 0.00001 0.00000 0.00058 0.00058 -0.00485 D108 3.13730 0.00002 0.00000 0.00093 0.00093 3.13823 D109 -0.00280 -0.00000 0.00000 -0.00012 -0.00012 -0.00292 D110 -3.14010 -0.00001 0.00000 -0.00040 -0.00040 -3.14050 D111 3.12946 0.00002 0.00000 0.00077 0.00077 3.13022 D112 -0.00784 0.00001 0.00000 0.00048 0.00048 -0.00736 D113 0.00126 -0.00001 0.00000 -0.00035 -0.00035 0.00092 D114 -3.13953 0.00000 0.00000 0.00008 0.00008 -3.13945 D115 -3.14149 -0.00002 0.00000 -0.00070 -0.00070 3.14100 D116 0.00091 -0.00001 0.00000 -0.00027 -0.00027 0.00063 D117 -0.00146 0.00001 0.00000 0.00036 0.00036 -0.00111 D118 -3.14104 -0.00000 0.00000 -0.00014 -0.00014 -3.14118 D119 3.13586 0.00001 0.00000 0.00063 0.00063 3.13649 D120 -0.00371 0.00000 0.00000 0.00013 0.00013 -0.00358 D121 0.00223 -0.00000 0.00000 -0.00013 -0.00013 0.00210 D122 -3.14138 0.00001 0.00000 0.00037 0.00037 -3.14101 D123 -3.14016 -0.00001 0.00000 -0.00055 -0.00055 -3.14072 D124 -0.00059 -0.00000 0.00000 -0.00005 -0.00005 -0.00064 Item Value Threshold Converged? Maximum Force 0.002062 0.000002 NO RMS Force 0.000346 0.000001 NO Maximum Displacement 0.296358 0.000006 NO RMS Displacement 0.049798 0.000004 NO Predicted change in Energy=-1.138031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750823 -1.742780 2.585227 2 9 0 -3.545586 -1.164564 1.730339 3 9 0 -6.998428 -1.121012 -1.424422 4 8 0 -0.864631 0.261923 -1.255637 5 7 0 -2.100330 2.050735 0.700312 6 7 0 1.533759 -1.029752 0.257618 7 7 0 -1.759903 2.744944 -0.410365 8 7 0 -3.444631 3.773768 0.666141 9 7 0 8.604678 1.002625 -1.677446 10 6 0 -1.556921 -0.220542 -0.129957 11 6 0 -0.896915 -1.573802 0.281727 12 6 0 -1.427659 0.805549 1.019283 13 6 0 -3.033667 -0.462116 -0.471850 14 6 0 -0.816684 -2.536931 -0.906696 15 6 0 0.470493 -1.400403 0.893193 16 6 0 -3.957684 -0.919834 0.461921 17 6 0 -3.515742 -0.239238 -1.760744 18 6 0 2.643826 -0.984547 1.076616 19 6 0 -5.289937 -1.149759 0.177614 20 6 0 -4.845791 -0.455331 -2.098465 21 6 0 -3.107747 2.679987 1.323479 22 6 0 2.406675 -1.338284 2.373336 23 6 0 -5.711323 -0.907036 -1.118477 24 6 0 3.935626 -0.568002 0.500190 25 6 0 -2.595877 3.766034 -0.388166 26 6 0 5.123969 -0.639914 1.234581 27 6 0 3.980185 -0.086840 -0.812425 28 6 0 6.325209 -0.236734 0.679640 29 6 0 5.177346 0.317879 -1.377025 30 6 0 6.357445 0.246041 -0.632282 31 6 0 7.600955 0.664541 -1.211365 32 1 0 -1.543498 -2.007479 1.049076 33 1 0 -0.369262 1.017781 1.177070 34 1 0 -1.860752 0.423976 1.941958 35 1 0 -0.156597 -2.130318 -1.672055 36 1 0 -1.804757 -2.698320 -1.341814 37 1 0 -0.422833 -3.502065 -0.581004 38 1 0 -1.046705 1.217614 -1.331323 39 1 0 -2.813976 0.107643 -2.508565 40 1 0 -5.970844 -1.505092 0.940237 41 1 0 -5.213680 -0.279560 -3.101967 42 1 0 -3.551980 2.312172 2.237424 43 1 0 3.098310 -1.377523 3.200961 44 1 0 -2.586563 4.527211 -1.155171 45 1 0 5.117599 -1.021778 2.249137 46 1 0 3.059526 -0.035129 -1.379806 47 1 0 7.241852 -0.296541 1.254936 48 1 0 5.204226 0.691623 -2.394210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418631 0.000000 3 F 8.747273 4.677236 0.000000 4 O 4.623934 4.258925 6.290029 0.000000 5 N 5.106147 3.672583 6.210140 2.924472 0.000000 6 N 2.557179 5.290259 8.696885 3.116190 4.784557 7 N 5.951217 4.801618 6.589087 2.771533 1.353300 8 N 7.191455 5.052705 6.399906 4.762634 2.185670 9 N 9.348297 12.803852 15.748992 9.507595 11.015873 10 C 3.874934 2.882129 5.665376 1.406838 2.478576 11 C 2.837200 3.046541 6.351727 2.394664 3.841965 12 C 3.700262 2.978685 6.380972 2.405782 1.450765 13 C 5.030724 2.367516 4.130480 2.417286 2.925663 14 C 3.909129 4.035376 6.362926 2.820930 5.027615 15 C 1.748938 4.109176 7.825228 3.027104 4.307748 16 C 5.230269 1.355951 3.583977 3.730085 3.511535 17 C 6.273092 3.611756 3.608288 2.744938 3.647488 18 C 2.536589 6.226442 9.962273 4.393445 5.644605 19 C 6.529859 2.335366 2.342283 4.861110 4.548623 20 C 7.410572 4.105275 2.351874 4.132124 4.653072 21 C 6.003452 3.890734 6.093928 4.186937 1.341336 22 C 1.717661 5.989410 10.145252 5.141162 5.881969 23 C 7.495014 3.587826 1.340159 4.987555 5.009559 24 C 3.983773 7.605109 11.115911 5.178240 6.582598 25 C 7.098486 5.449845 6.658792 4.003563 2.091077 26 C 4.707968 8.699553 12.419914 6.548116 7.727583 27 C 4.971414 8.016506 11.044184 4.877532 6.620444 28 C 6.080561 9.969827 13.517704 7.462423 8.730559 29 C 6.288073 9.377787 12.260592 6.043455 7.764193 30 C 6.763282 10.278220 13.449002 7.248944 8.750239 31 C 8.193510 11.672388 14.709711 8.475270 9.984538 32 H 2.773759 2.276617 6.054773 3.304958 4.111059 33 H 3.295177 3.893298 7.435593 2.595144 2.071447 34 H 3.453832 2.325276 6.333658 3.353078 2.060443 35 H 4.370131 4.898389 6.920309 2.529335 5.185310 36 H 4.781810 3.849808 5.428531 3.107138 5.177951 37 H 3.807568 4.534072 7.044091 3.849406 5.940485 38 H 5.228231 4.614428 6.395376 0.975820 2.435520 39 H 6.486800 4.485763 4.493839 2.322408 3.818611 40 H 6.924110 2.573344 2.606734 5.832463 5.261402 41 H 8.370214 5.188155 2.589889 4.755667 5.438800 42 H 5.922644 3.513527 6.088832 4.860745 2.130340 43 H 2.454228 6.808042 11.108739 6.184977 6.710593 44 H 8.027547 6.453077 7.172132 4.600851 3.132439 45 H 4.438640 8.679880 12.661082 7.051127 7.996105 46 H 4.895679 7.387566 10.116500 3.937342 5.941535 47 H 6.781942 10.832742 14.513590 8.504700 9.648507 48 H 7.110128 9.849698 12.374607 6.189670 8.048590 6 7 8 9 10 6 N 0.000000 7 N 5.053983 0.000000 8 N 6.930012 2.248477 0.000000 9 N 7.607424 10.586109 12.584017 0.000000 10 C 3.218282 2.985622 4.489068 10.351278 0.000000 11 C 2.490933 4.458173 5.935919 10.037758 1.560899 12 C 3.566295 2.432187 3.605997 10.390330 1.546067 13 C 4.660013 3.451303 4.405295 11.791946 1.534936 14 C 3.025194 5.388341 7.014617 10.093788 2.552829 15 C 1.293010 4.884449 6.492442 8.862713 2.559164 16 C 5.496342 4.361390 4.725973 12.887423 2.569629 17 C 5.495103 3.716428 4.690314 12.184159 2.548881 18 C 1.380235 5.959283 7.738176 6.860427 4.436868 19 C 6.825221 5.289194 5.280618 14.182183 3.859204 20 C 6.824935 4.755434 5.243241 13.535804 3.840158 21 C 6.036705 2.197069 1.319826 12.206555 3.595915 22 C 2.309424 6.463909 7.955210 7.765560 4.819327 23 C 7.375630 5.426980 5.498425 14.453620 4.325217 24 C 2.457848 6.651599 8.564269 5.386002 5.539484 25 C 6.361643 1.319837 1.353517 11.608234 4.127819 26 C 3.741128 7.845433 9.655290 4.826300 6.831700 27 C 2.831797 6.413211 8.498138 4.829195 5.580608 28 C 4.874933 8.686056 10.560970 3.505401 7.923616 29 C 4.214723 7.412860 9.510845 3.507953 6.869893 30 C 5.068284 8.496182 10.498164 2.591301 7.944005 31 C 6.468338 9.622648 11.627438 1.157148 9.263882 32 H 3.324436 4.976176 6.097849 10.930696 2.140898 33 H 2.942664 2.727073 4.161059 9.417010 2.156918 34 H 4.058699 3.306128 3.918863 11.088740 2.191016 35 H 2.791449 5.284945 7.150983 9.304584 2.825990 36 H 4.060541 5.522567 6.972015 11.052872 2.769370 37 H 3.262495 6.390775 7.976489 10.148417 3.501142 38 H 3.772821 1.920821 4.034084 9.659980 1.942136 39 H 5.277143 3.531129 4.890496 11.483789 2.710290 40 H 7.550562 6.133430 5.858604 15.019545 4.719968 41 H 7.574796 5.321740 5.810132 13.950636 4.712559 42 H 6.399440 3.226393 2.148654 12.838436 3.999924 43 H 3.351423 7.323841 8.704665 7.732014 5.839931 44 H 7.060656 2.101090 2.149683 11.744758 4.965117 45 H 4.100014 8.280168 9.940569 5.628142 7.131008 46 H 2.449162 5.647612 7.810099 5.649268 4.786239 47 H 5.840767 9.646526 11.450546 3.484823 8.907419 48 H 4.844342 7.526677 9.678228 3.489061 7.188324 11 12 13 14 15 11 C 0.000000 12 C 2.546956 0.000000 13 C 2.523774 2.531741 0.000000 14 C 1.531799 3.905747 3.067404 0.000000 15 C 1.507900 2.912920 3.875934 2.487594 0.000000 16 C 3.135036 3.112656 1.391130 3.788668 4.475008 17 C 3.579246 3.630458 1.394030 3.646053 4.927652 18 C 3.676399 4.448002 5.908012 4.280018 2.220350 19 C 4.414668 4.410083 2.446510 4.807283 5.810115 20 C 4.744461 4.795185 2.435101 4.689038 6.173010 21 C 4.905889 2.535498 3.619600 6.118733 5.444128 22 C 3.917142 4.596911 6.201618 4.752411 2.437925 23 C 5.058031 5.084560 2.790327 5.163226 6.519593 24 C 4.940932 5.560658 7.037550 5.332959 3.585315 25 C 5.643499 3.479960 4.251579 6.569763 6.143011 26 C 6.166937 6.712640 8.336099 6.593565 4.727550 27 C 5.214818 5.778952 7.032137 5.387187 4.117344 28 C 7.355621 7.829985 9.432141 7.669029 5.973059 29 C 6.574690 7.043166 8.297497 6.655790 5.500986 30 C 7.534784 7.978004 9.419140 7.699893 6.300321 31 C 8.913658 9.301158 10.719675 9.011043 7.715999 32 H 1.093147 2.815570 2.630963 2.152585 2.109266 33 H 2.792195 1.090936 3.465268 4.144665 2.575536 34 H 2.770644 1.088346 2.826192 4.239326 3.140537 35 H 2.162185 4.180695 3.535665 1.089414 2.739802 36 H 2.173616 4.241943 2.695861 1.091633 3.443343 37 H 2.165008 4.703842 4.008698 1.092098 2.718138 38 H 3.227440 2.416665 2.740110 3.785476 3.755579 39 H 3.779962 3.854174 2.126287 3.680888 4.963255 40 H 5.116944 5.097631 3.421812 5.571465 6.442360 41 H 5.635504 5.700536 3.421008 5.408190 7.037572 42 H 5.096559 2.875156 3.912223 6.393836 5.636529 43 H 4.951997 5.478130 7.206154 5.791740 3.497390 44 H 6.491683 4.463416 5.055712 7.286723 6.976962 45 H 6.352149 6.905944 8.611627 6.889897 4.855670 46 H 4.558687 5.157246 6.175249 4.637656 3.705886 47 H 8.295665 8.742457 10.420916 8.638982 6.870274 48 H 7.036811 7.459679 8.537533 6.991968 6.131217 16 17 18 19 20 16 C 0.000000 17 C 2.366171 0.000000 18 C 6.630382 6.822490 0.000000 19 C 1.381519 2.781016 7.986244 0.000000 20 C 2.749559 1.389166 8.152028 2.420751 0.000000 21 C 3.797814 4.266236 6.824247 4.554330 4.955877 22 C 6.658353 7.305719 1.364864 8.005908 8.565913 23 C 2.360736 2.383074 8.639037 1.384317 1.383315 24 C 7.901240 7.793766 1.474626 9.249514 9.158547 25 C 4.953234 4.332705 7.222749 5.634101 5.080075 26 C 9.118760 9.152984 2.508951 10.479817 10.513771 27 C 8.082550 7.557212 2.481977 9.383237 8.926788 28 C 10.307857 10.139023 3.777486 11.661787 11.513335 29 C 9.400129 8.719368 3.759706 10.683392 10.078769 30 C 10.438315 9.949308 4.269150 11.758643 11.320516 31 C 11.786105 11.166897 5.703287 13.091832 12.528469 32 H 2.712198 3.861542 4.310549 3.940930 4.818849 33 H 4.140357 4.484549 3.619131 5.469020 5.739207 34 H 2.897147 4.109605 4.798331 4.165196 5.099868 35 H 4.524090 3.855892 4.087829 5.543821 4.997594 36 H 3.324390 3.024906 5.345626 4.105263 3.853752 37 H 4.500087 4.648001 4.300000 5.458713 5.581024 38 H 4.032146 2.898786 4.926226 5.087864 4.221410 39 H 3.344782 1.082607 6.620726 3.863548 2.147881 40 H 2.150378 3.863317 8.631460 1.082354 3.406091 41 H 3.832594 2.164139 8.927371 3.393923 1.083168 42 H 3.709834 4.743033 7.113638 4.387286 5.304051 43 H 7.582801 8.346250 2.207675 8.919371 9.593909 44 H 5.845106 4.893785 7.919427 6.427484 5.551544 45 H 9.250151 9.551235 2.737836 10.612464 10.885386 46 H 7.308618 6.589455 2.666123 8.566300 7.949030 47 H 11.244864 11.172441 4.652633 12.606916 12.545183 48 H 9.731129 8.792361 4.627292 10.960494 10.119575 21 22 23 24 25 21 C 0.000000 22 C 6.903444 0.000000 23 C 5.060484 8.847634 0.000000 24 C 7.799765 2.537656 9.787679 0.000000 25 C 2.090750 7.661950 5.663652 7.888826 0.000000 26 C 8.876418 3.027899 11.091068 1.398807 9.035580 27 C 7.902923 3.767110 9.730968 1.398735 7.633429 28 C 9.894567 4.408734 12.188546 2.419101 9.836063 29 C 9.028567 4.948202 10.960400 2.418800 8.560993 30 C 9.966892 5.210797 12.133471 2.794703 9.623508 31 C 11.187661 6.621324 13.405045 4.228856 10.689822 32 H 4.949193 4.219639 4.824938 5.691588 6.042071 33 H 3.206815 3.832482 6.124710 4.637341 3.867903 34 H 2.650867 4.637088 5.095562 6.054809 4.139956 35 H 6.389174 4.854159 5.714705 4.889352 6.508873 36 H 6.142293 5.778252 4.303468 6.393999 6.582036 37 H 7.003827 4.627763 5.915334 5.364128 7.588450 38 H 3.665296 5.673001 5.130117 5.600579 3.127927 39 H 4.624696 7.292384 3.369946 7.420662 4.234087 40 H 5.085183 8.500848 2.159474 9.960418 6.398424 41 H 5.725246 9.442968 2.139067 9.837099 5.530320 42 H 1.080707 6.989268 5.127196 8.208387 3.149853 43 H 7.648756 1.079288 9.822858 2.941187 8.471232 44 H 3.134896 8.472710 6.268694 8.440401 1.080636 45 H 9.067316 2.732162 11.341056 2.159117 9.453899 46 H 7.260499 4.026226 8.817954 2.141469 6.885911 47 H 10.769337 5.070995 13.182964 3.402127 10.769643 48 H 9.320069 5.888660 11.105513 3.401993 8.620778 26 27 28 29 30 26 C 0.000000 27 C 2.409225 0.000000 28 C 1.383290 2.783498 0.000000 29 C 2.782213 1.384111 2.419723 0.000000 30 C 2.406566 2.407202 1.398302 1.397296 0.000000 31 C 3.717488 3.719368 2.452697 2.453875 1.434154 32 H 6.808801 6.137191 8.073945 7.514187 8.386311 33 H 5.738192 4.908765 6.829143 6.146391 7.008418 34 H 7.100604 6.477971 8.309028 7.782142 8.613776 35 H 6.209204 4.693371 7.150520 5.876364 7.011486 36 H 7.673467 6.369116 8.731669 7.605817 8.705988 37 H 6.500406 5.577086 7.601822 6.825513 7.747458 38 H 6.936245 5.219242 7.778446 6.288913 7.500270 39 H 8.808006 7.005380 9.685451 8.073773 9.362401 40 H 11.132387 10.203247 12.364044 11.531481 12.550936 41 H 11.216171 9.476619 12.142831 10.550155 11.843417 42 H 9.219143 8.472919 10.319035 9.656219 10.521445 43 H 2.917878 4.307067 4.251040 5.306104 5.286934 44 H 9.584488 8.033003 10.270413 8.834363 9.929607 45 H 1.084059 3.397201 2.130244 3.866175 3.383365 46 H 3.385662 1.082686 3.866089 2.147040 3.393245 47 H 2.145635 3.867354 1.083871 3.401017 2.153640 48 H 3.866208 2.146235 3.401030 1.084007 2.152405 31 32 33 34 35 31 C 0.000000 32 H 9.791339 0.000000 33 H 8.327891 3.247678 0.000000 34 H 9.976233 2.609572 1.778258 0.000000 35 H 8.258516 3.056654 4.251266 4.742326 0.000000 36 H 9.989658 2.502373 4.713261 4.531560 1.774294 37 H 9.063065 2.479282 4.850021 4.883314 1.772841 38 H 8.666159 4.039099 2.605935 3.465098 3.480954 39 H 10.510170 4.329511 4.515405 4.562440 3.573498 40 H 13.911522 4.457088 6.148065 4.649474 6.404721 41 H 12.987709 5.804058 6.592544 6.097398 5.571718 42 H 11.789690 4.909741 3.595760 2.552025 6.822637 43 H 6.626647 5.154982 4.675219 5.424277 5.908248 44 H 10.895362 6.974874 4.761499 5.191873 7.105956 45 H 4.581026 6.839735 5.951031 7.133158 6.664964 46 H 4.598096 5.565740 4.404863 5.954329 3.849503 47 H 2.671193 8.952769 7.724154 9.156885 8.164990 48 H 2.672858 8.041962 6.627533 8.293848 6.101089 36 37 38 39 40 36 H 0.000000 37 H 1.770467 0.000000 38 H 3.988645 4.819498 0.000000 39 H 3.202071 4.739520 2.396076 0.000000 40 H 4.897738 6.089540 6.067969 4.945803 0.000000 41 H 4.535338 6.300159 4.768688 2.502125 4.291228 42 H 6.400685 7.179168 4.495599 5.284791 4.701607 43 H 6.813324 5.587073 6.667644 8.352217 9.347551 44 H 7.270101 8.335507 3.654535 4.627740 7.227225 45 H 7.976512 6.697605 7.472163 9.317790 11.175884 46 H 5.545745 4.978410 4.293350 5.982684 9.438802 47 H 9.713537 8.508435 8.813716 10.744626 13.271585 48 H 7.856532 7.248347 6.362432 8.040254 11.867025 41 42 43 44 45 41 H 0.000000 42 H 6.163393 0.000000 43 H 10.489118 7.666068 0.000000 44 H 5.813502 4.165109 9.282217 0.000000 45 H 11.658495 9.288539 2.260542 10.086362 0.000000 46 H 8.454083 7.893426 4.773568 7.262488 4.287000 47 H 13.195574 11.147980 4.703666 11.210484 2.454966 48 H 10.486986 10.037398 6.326309 8.771736 4.950144 46 47 48 46 H 0.000000 47 H 4.949955 0.000000 48 H 2.481315 4.294724 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2722619 0.0630313 0.0597293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5113557341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.007026 -0.007696 -0.006984 Rot= 1.000000 0.000558 0.000105 -0.000500 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3404 474. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3154 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76896694 A.U. after 11 cycles NFock= 11 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 0.000005324 -0.000010374 -0.000093643 2 9 -0.000262522 0.000711913 -0.000005900 3 9 -0.000454372 -0.000083250 -0.000105215 4 8 0.000249385 -0.001558488 0.000148296 5 7 -0.000336497 0.000309345 0.000045004 6 7 0.000473728 0.000277899 -0.000226145 7 7 -0.000308499 0.000131288 -0.000273434 8 7 -0.000529292 0.000904367 0.000041880 9 7 0.000059550 0.000009607 -0.000021873 10 6 0.000062102 -0.000627413 -0.000297301 11 6 -0.000098782 0.000259703 0.000217303 12 6 0.000468209 -0.000465105 -0.000482609 13 6 -0.000070767 0.000131503 -0.000091327 14 6 0.000100176 0.000273606 0.000066743 15 6 -0.000138699 0.000027264 0.000094158 16 6 0.000122289 -0.000112145 0.000462483 17 6 0.000131425 0.000373604 0.000407660 18 6 -0.000189128 -0.000173754 -0.000302218 19 6 -0.000279513 -0.000022952 -0.000131148 20 6 -0.000319685 0.000021031 -0.000065886 21 6 0.000477519 -0.000010231 -0.000837245 22 6 -0.000111164 0.000014545 0.000139278 23 6 0.000721468 0.000145321 0.000194480 24 6 -0.000188354 0.000068587 -0.000184890 25 6 -0.000328570 -0.000567964 0.001130207 26 6 -0.000058099 -0.000021998 0.000024629 27 6 -0.000112778 -0.000216895 0.000483854 28 6 0.000138242 0.000081966 -0.000157386 29 6 0.000181210 0.000082650 -0.000125702 30 6 -0.000058725 -0.000063663 0.000156438 31 6 -0.000001285 0.000020346 -0.000031552 32 1 0.000423481 -0.000002942 -0.000376763 33 1 -0.000001301 0.000033068 0.000217935 34 1 -0.000390810 -0.000292954 0.000251606 35 1 0.000056969 -0.000031733 -0.000197600 36 1 0.000069528 -0.000017958 -0.000010923 37 1 0.000064722 -0.000000175 -0.000027374 38 1 0.000732847 0.000674391 0.000164235 39 1 -0.000195749 -0.000340559 -0.000199394 40 1 0.000034562 -0.000028997 -0.000012033 41 1 0.000066970 0.000000837 0.000026590 42 1 0.000003506 0.000136256 -0.000042665 43 1 -0.000110649 0.000013457 0.000020142 44 1 -0.000026531 -0.000071133 0.000078130 45 1 0.000027104 0.000022127 -0.000052229 46 1 -0.000051271 0.000023917 -0.000060785 47 1 -0.000031615 -0.000001084 -0.000018490 48 1 -0.000015660 -0.000026836 0.000060678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558488 RMS 0.000303879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601731 RMS 0.000349915 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= 6.75D-05 DEPred=-1.14D-04 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.89D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00220 0.00253 0.00349 0.00648 0.00673 Eigenvalues --- 0.01032 0.01105 0.01233 0.01405 0.01629 Eigenvalues --- 0.01629 0.01658 0.01692 0.01763 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02243 0.02265 0.02270 0.02279 Eigenvalues --- 0.02302 0.02304 0.02316 0.02397 0.02451 Eigenvalues --- 0.02506 0.02559 0.02585 0.03703 0.04581 Eigenvalues --- 0.04810 0.04988 0.05422 0.05591 0.05680 Eigenvalues --- 0.05764 0.06438 0.06932 0.09269 0.12690 Eigenvalues --- 0.14830 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 0.16019 0.16894 Eigenvalues --- 0.16952 0.18134 0.18391 0.21563 0.22047 Eigenvalues --- 0.22370 0.22691 0.23279 0.23600 0.23716 Eigenvalues --- 0.23923 0.24099 0.24529 0.24639 0.24992 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26449 0.27419 0.28012 0.29015 Eigenvalues --- 0.29278 0.29901 0.31648 0.32873 0.34363 Eigenvalues --- 0.34557 0.34615 0.34683 0.34882 0.35052 Eigenvalues --- 0.35237 0.35457 0.35512 0.35523 0.35612 Eigenvalues --- 0.35626 0.35670 0.35724 0.35898 0.35946 Eigenvalues --- 0.36102 0.38342 0.40271 0.42111 0.42751 Eigenvalues --- 0.43164 0.43433 0.44219 0.45863 0.46030 Eigenvalues --- 0.47072 0.47104 0.47395 0.47698 0.47758 Eigenvalues --- 0.48091 0.48413 0.48599 0.49711 0.51748 Eigenvalues --- 0.52261 0.53346 0.55033 0.56202 0.58233 Eigenvalues --- 0.61571 0.66091 1.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.13792659D-04. DidBck=T Rises=T En-DIIS coefs: 0.44302 0.55698 Iteration 1 RMS(Cart)= 0.04251132 RMS(Int)= 0.00048270 Iteration 2 RMS(Cart)= 0.00087694 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30501 -0.00015 0.00084 -0.00162 -0.00078 3.30423 R2 3.24591 -0.00018 0.00084 -0.00166 -0.00082 3.24509 R3 2.56238 -0.00021 0.00075 -0.00144 -0.00069 2.56169 R4 2.53253 0.00047 -0.00137 0.00267 0.00130 2.53383 R5 2.65854 -0.00007 -0.00174 0.00294 0.00120 2.65974 R6 1.84403 0.00051 -0.00007 0.00048 0.00041 1.84444 R7 2.55737 -0.00026 -0.00090 0.00140 0.00049 2.55786 R8 2.74155 0.00118 -0.00041 0.00185 0.00144 2.74299 R9 2.53476 0.00014 0.00129 -0.00212 -0.00083 2.53393 R10 2.44343 0.00027 -0.00109 0.00202 0.00094 2.44437 R11 2.60827 -0.00028 -0.00104 0.00157 0.00054 2.60880 R12 2.49413 0.00027 0.00048 -0.00067 -0.00019 2.49394 R13 2.49411 -0.00005 -0.00191 0.00324 0.00133 2.49544 R14 2.55778 -0.00055 -0.00094 0.00122 0.00028 2.55806 R15 2.18669 0.00006 -0.00030 0.00053 0.00023 2.18692 R16 2.94967 -0.00050 -0.00082 0.00071 -0.00011 2.94956 R17 2.92164 0.00007 -0.00048 0.00092 0.00044 2.92208 R18 2.90061 0.00025 -0.00012 0.00054 0.00042 2.90102 R19 2.89468 0.00000 -0.00030 0.00053 0.00022 2.89490 R20 2.84952 -0.00026 -0.00075 0.00098 0.00023 2.84975 R21 2.06575 -0.00051 0.00052 -0.00146 -0.00093 2.06481 R22 2.06157 0.00004 0.00019 -0.00029 -0.00010 2.06147 R23 2.05668 0.00047 0.00039 -0.00017 0.00022 2.05690 R24 2.62885 0.00030 -0.00023 0.00065 0.00042 2.62927 R25 2.63433 -0.00002 -0.00038 0.00065 0.00027 2.63460 R26 2.05869 0.00016 0.00000 0.00016 0.00017 2.05886 R27 2.06289 -0.00006 0.00008 -0.00020 -0.00012 2.06277 R28 2.06377 0.00002 0.00013 -0.00021 -0.00008 2.06369 R29 2.61069 0.00012 0.00001 0.00008 0.00009 2.61078 R30 2.62514 0.00012 -0.00012 0.00029 0.00017 2.62532 R31 2.04583 -0.00010 0.00011 -0.00029 -0.00018 2.04565 R32 2.57922 0.00018 0.00018 -0.00017 0.00000 2.57922 R33 2.78664 -0.00014 -0.00031 0.00040 0.00008 2.78672 R34 2.61598 -0.00018 0.00003 -0.00019 -0.00016 2.61582 R35 2.04535 -0.00002 -0.00012 0.00018 0.00006 2.04541 R36 2.61409 -0.00015 -0.00001 -0.00011 -0.00012 2.61397 R37 2.04689 -0.00005 -0.00010 0.00012 0.00002 2.04691 R38 2.04224 -0.00009 0.00009 -0.00024 -0.00015 2.04209 R39 2.03956 -0.00006 -0.00020 0.00029 0.00009 2.03965 R40 2.64336 0.00006 -0.00065 0.00117 0.00051 2.64388 R41 2.64323 -0.00035 -0.00085 0.00118 0.00033 2.64355 R42 2.04211 -0.00010 -0.00022 0.00026 0.00005 2.04215 R43 2.61404 0.00014 0.00015 -0.00015 0.00000 2.61404 R44 2.04857 -0.00006 0.00031 -0.00059 -0.00028 2.04829 R45 2.61559 0.00018 0.00027 -0.00033 -0.00006 2.61553 R46 2.04598 0.00008 0.00043 -0.00065 -0.00023 2.04575 R47 2.64241 -0.00015 -0.00063 0.00096 0.00033 2.64274 R48 2.04822 -0.00004 0.00006 -0.00015 -0.00008 2.04814 R49 2.64051 -0.00004 -0.00039 0.00063 0.00025 2.64075 R50 2.04848 -0.00007 0.00002 -0.00011 -0.00009 2.04839 R51 2.71016 0.00008 0.00065 -0.00105 -0.00040 2.70976 A1 1.55987 -0.00008 -0.00107 0.00172 0.00064 1.56051 A2 1.88190 0.00059 0.00072 0.00014 0.00086 1.88276 A3 2.09913 0.00131 0.00025 0.00151 0.00177 2.10090 A4 1.90665 -0.00051 -0.00063 0.00031 -0.00031 1.90634 A5 2.27672 -0.00080 0.00031 -0.00174 -0.00142 2.27530 A6 1.95959 -0.00025 0.00026 -0.00080 -0.00054 1.95905 A7 1.79643 -0.00022 -0.00154 0.00230 0.00077 1.79720 A8 1.79585 -0.00091 -0.00215 0.00218 0.00003 1.79587 A9 1.87579 -0.00151 -0.00205 -0.00036 -0.00240 1.87339 A10 1.90290 0.00097 0.00022 0.00183 0.00206 1.90496 A11 1.92749 0.00070 0.00141 0.00047 0.00189 1.92938 A12 1.92196 0.00028 0.00000 -0.00039 -0.00038 1.92157 A13 1.90615 0.00117 0.00057 0.00153 0.00209 1.90825 A14 1.92886 -0.00160 -0.00021 -0.00301 -0.00322 1.92564 A15 1.94189 -0.00005 -0.00141 0.00197 0.00057 1.94246 A16 1.97219 -0.00018 -0.00191 0.00231 0.00040 1.97259 A17 1.85354 0.00022 0.00115 -0.00049 0.00066 1.85419 A18 1.91709 0.00003 -0.00086 0.00085 -0.00000 1.91709 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2.14343 A56 2.21221 -0.00054 -0.00135 0.00138 0.00002 2.21224 A57 1.92382 0.00003 0.00041 -0.00068 -0.00027 1.92355 A58 2.11135 -0.00011 0.00020 -0.00056 -0.00037 2.11098 A59 2.24800 0.00008 -0.00060 0.00124 0.00064 2.24864 A60 2.06928 -0.00006 0.00030 -0.00057 -0.00028 2.06900 A61 2.08442 -0.00004 0.00057 -0.00103 -0.00046 2.08396 A62 2.12949 0.00010 -0.00087 0.00160 0.00074 2.13022 A63 2.12288 0.00022 0.00171 -0.00261 -0.00090 2.12198 A64 2.08507 -0.00016 -0.00156 0.00245 0.00089 2.08596 A65 2.07523 -0.00006 -0.00015 0.00016 0.00001 2.07524 A66 1.99841 0.00078 0.00252 -0.00311 -0.00059 1.99783 A67 2.12650 -0.00037 -0.00092 0.00101 0.00009 2.12660 A68 2.15826 -0.00041 -0.00160 0.00210 0.00050 2.15875 A69 2.10846 0.00003 0.00016 -0.00022 -0.00006 2.10840 A70 2.09956 0.00001 -0.00047 0.00085 0.00038 2.09994 A71 2.07513 -0.00004 0.00031 -0.00063 -0.00031 2.07482 A72 2.10708 0.00006 -0.00054 0.00101 0.00047 2.10755 A73 2.07273 -0.00000 -0.00144 0.00250 0.00106 2.07380 A74 2.10338 -0.00006 0.00198 -0.00352 -0.00154 2.10184 A75 2.09098 -0.00000 0.00070 -0.00120 -0.00050 2.09048 A76 2.10063 -0.00000 0.00083 -0.00143 -0.00060 2.10003 A77 2.09156 0.00000 -0.00153 0.00264 0.00111 2.09267 A78 2.09213 0.00001 0.00133 -0.00228 -0.00095 2.09118 A79 2.10022 -0.00002 0.00019 -0.00036 -0.00017 2.10004 A80 2.09084 0.00001 -0.00152 0.00264 0.00112 2.09196 A81 2.09248 -0.00005 -0.00151 0.00253 0.00102 2.09351 A82 2.09390 0.00005 0.00050 -0.00079 -0.00029 2.09361 A83 2.09680 0.00000 0.00101 -0.00174 -0.00073 2.09607 A84 3.14067 -0.00002 -0.00032 0.00014 -0.00018 3.14049 A85 3.14082 0.00002 0.00015 0.00010 0.00025 3.14108 D1 0.00632 0.00002 -0.00002 0.00036 0.00034 0.00666 D2 3.12216 0.00003 0.00335 -0.00499 -0.00164 3.12052 D3 -0.00395 -0.00004 -0.00067 0.00031 -0.00037 -0.00432 D4 3.13167 -0.00003 -0.00043 0.00017 -0.00026 3.13141 D5 -2.80306 0.00077 0.00949 -0.00423 0.00526 -2.79780 D6 -0.72012 0.00078 0.00845 -0.00388 0.00457 -0.71555 D7 1.40237 -0.00013 0.00924 -0.00613 0.00311 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0.00228 0.00016 -1.02794 D63 1.94909 0.00009 -0.00097 0.00181 0.00083 1.94992 D64 -1.22146 0.00011 0.00283 -0.00425 -0.00142 -1.22288 D65 -2.15441 -0.00009 -0.00488 0.00675 0.00187 -2.15254 D66 0.95823 -0.00008 -0.00107 0.00070 -0.00038 0.95786 D67 -0.08805 -0.00006 -0.00186 0.00204 0.00018 -0.08787 D68 3.02459 -0.00005 0.00194 -0.00402 -0.00207 3.02252 D69 0.00094 0.00030 0.00252 -0.00086 0.00167 0.00261 D70 -3.13703 -0.00012 0.00031 -0.00369 -0.00338 -3.14041 D71 3.13292 0.00055 0.00277 0.00519 0.00796 3.14087 D72 -0.00506 0.00013 0.00055 0.00236 0.00291 -0.00214 D73 3.13664 0.00009 -0.00048 0.00353 0.00305 3.13969 D74 0.00121 0.00029 0.00121 0.00421 0.00543 0.00664 D75 0.00447 -0.00015 -0.00073 -0.00238 -0.00311 0.00136 D76 -3.13096 0.00005 0.00096 -0.00169 -0.00073 -3.13169 D77 -3.13602 -0.00044 -0.00229 -0.00352 -0.00582 3.14135 D78 0.00520 -0.00035 -0.00189 -0.00266 -0.00455 0.00064 D79 0.00202 -0.00003 -0.00012 -0.00074 -0.00086 0.00116 D80 -3.13995 0.00005 0.00029 0.00012 0.00040 -3.13955 D81 -0.00100 0.00007 0.00048 0.00083 0.00132 0.00031 D82 3.14103 0.00010 0.00048 0.00112 0.00160 -3.14056 D83 3.13428 -0.00014 -0.00126 0.00015 -0.00110 3.13318 D84 -0.00687 -0.00011 -0.00127 0.00044 -0.00083 -0.00769 D85 0.00112 0.00006 0.00123 -0.00089 0.00033 0.00146 D86 -3.13390 0.00005 0.00096 -0.00073 0.00022 -3.13368 D87 3.13760 0.00001 -0.00025 0.00053 0.00028 3.13789 D88 0.00258 -0.00000 -0.00053 0.00069 0.00017 0.00275 D89 -3.01804 -0.00003 -0.00037 0.00000 -0.00037 -3.01841 D90 0.12477 -0.00003 -0.00035 -0.00019 -0.00054 0.12423 D91 0.12886 0.00003 0.00116 -0.00147 -0.00031 0.12855 D92 -3.01152 0.00002 0.00118 -0.00166 -0.00048 -3.01200 D93 3.14158 0.00000 -0.00025 0.00049 0.00024 -3.14136 D94 0.00183 -0.00006 -0.00017 -0.00097 -0.00114 0.00069 D95 0.00036 -0.00009 -0.00065 -0.00038 -0.00103 -0.00067 D96 -3.13938 -0.00015 -0.00057 -0.00184 -0.00241 3.14139 D97 3.14115 -0.00002 0.00007 -0.00055 -0.00048 3.14066 D98 -0.00231 0.00004 -0.00001 0.00092 0.00091 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-0.00018 0.00045 D117 -0.00111 0.00000 -0.00020 0.00036 0.00016 -0.00095 D118 -3.14118 0.00001 0.00008 -0.00002 0.00006 -3.14112 D119 3.13649 -0.00000 -0.00035 0.00056 0.00021 3.13670 D120 -0.00358 0.00000 -0.00007 0.00018 0.00011 -0.00347 D121 0.00210 -0.00000 0.00007 -0.00014 -0.00007 0.00203 D122 -3.14101 -0.00001 -0.00021 0.00024 0.00003 -3.14098 D123 -3.14072 0.00000 0.00031 -0.00049 -0.00018 -3.14089 D124 -0.00064 -0.00000 0.00003 -0.00011 -0.00008 -0.00072 Item Value Threshold Converged? Maximum Force 0.001602 0.000002 NO RMS Force 0.000350 0.000001 NO Maximum Displacement 0.267395 0.000006 NO RMS Displacement 0.042590 0.000004 NO Predicted change in Energy=-1.604085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755159 -1.739220 2.574624 2 9 0 -3.555633 -1.041594 1.748699 3 9 0 -6.999168 -1.088558 -1.416177 4 8 0 -0.853111 0.261417 -1.272088 5 7 0 -2.128660 2.041176 0.706442 6 7 0 1.544089 -1.028162 0.248553 7 7 0 -1.836898 2.748364 -0.410199 8 7 0 -3.516053 3.730395 0.716736 9 7 0 8.629595 0.981809 -1.661665 10 6 0 -1.547164 -0.215544 -0.144358 11 6 0 -0.888423 -1.568775 0.269221 12 6 0 -1.416225 0.811957 1.003746 13 6 0 -3.025851 -0.452355 -0.482157 14 6 0 -0.807600 -2.533883 -0.917708 15 6 0 0.478379 -1.396188 0.882566 16 6 0 -3.959445 -0.853081 0.468460 17 6 0 -3.502164 -0.276223 -1.780547 18 6 0 2.652644 -0.985855 1.070226 19 6 0 -5.294616 -1.074211 0.190706 20 6 0 -4.834761 -0.486145 -2.112443 21 6 0 -3.133729 2.642143 1.359648 22 6 0 2.412025 -1.338765 2.366533 23 6 0 -5.708791 -0.881905 -1.116034 24 6 0 3.947493 -0.572926 0.497948 25 6 0 -2.697051 3.748072 -0.360916 26 6 0 5.132813 -0.648416 1.237369 27 6 0 3.998931 -0.092098 -0.814722 28 6 0 6.337557 -0.249208 0.687169 29 6 0 5.199350 0.308685 -1.375122 30 6 0 6.375947 0.232957 -0.624999 31 6 0 7.622796 0.647279 -1.199368 32 1 0 -1.535498 -2.001891 1.035768 33 1 0 -0.360418 1.049951 1.140340 34 1 0 -1.819986 0.417448 1.934388 35 1 0 -0.147273 -2.130242 -1.684559 36 1 0 -1.795465 -2.696237 -1.352782 37 1 0 -0.414299 -3.498429 -0.589753 38 1 0 -1.028285 1.218522 -1.348986 39 1 0 -2.794733 0.026309 -2.542024 40 1 0 -5.982870 -1.383795 0.966609 41 1 0 -5.197255 -0.348152 -3.123796 42 1 0 -3.542079 2.260447 2.284478 43 1 0 3.101415 -1.379715 3.196009 44 1 0 -2.728062 4.511764 -1.124881 45 1 0 5.121428 -1.029573 2.251987 46 1 0 3.081399 -0.036877 -1.386591 47 1 0 7.251282 -0.311877 1.266704 48 1 0 5.230864 0.682027 -2.392272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444296 0.000000 3 F 8.745253 4.677241 0.000000 4 O 4.624530 4.257536 6.294220 0.000000 5 N 5.108611 3.553311 6.166247 2.951127 0.000000 6 N 2.557073 5.315805 8.704150 3.118001 4.808283 7 N 5.980497 4.688142 6.510223 2.809910 1.353561 8 N 7.184128 4.882458 6.316939 4.804216 2.185962 9 N 9.346491 12.814232 15.767211 9.518007 11.066627 10 C 3.874939 2.880967 5.666042 1.407471 2.480883 11 C 2.836424 3.095284 6.357074 2.393007 3.842016 12 C 3.700145 2.927059 6.374734 2.408239 1.451527 13 C 5.029511 2.367402 4.130908 2.419557 2.904378 14 C 3.907697 4.109542 6.377535 2.818041 5.031324 15 C 1.748525 4.141157 7.828958 3.027054 4.317770 16 C 5.239147 1.355585 3.584303 3.731075 3.432948 17 C 6.263600 3.611680 3.608558 2.750467 3.666328 18 C 2.535985 6.245489 9.967458 4.396868 5.670637 19 C 6.536443 2.335052 2.342601 4.863191 4.471565 20 C 7.401757 4.105254 2.352094 4.137461 4.653649 21 C 5.982972 3.728174 6.046897 4.218425 1.340897 22 C 1.717228 6.006911 10.146037 5.144052 5.898960 23 C 7.492570 3.587240 1.340845 4.990908 4.968215 24 C 3.982942 7.621085 11.124709 5.184107 6.617902 25 C 7.116567 5.303635 6.558566 4.048100 2.091845 26 C 4.705524 8.712355 12.426584 6.554117 7.761750 27 C 4.972197 8.033935 11.059515 4.886356 6.664246 28 C 6.078305 9.981479 13.527632 7.470284 8.770579 29 C 6.288501 9.393148 12.278348 6.053523 7.812436 30 C 6.761681 10.290540 13.463509 7.258018 8.796063 31 C 8.191632 11.683350 14.726235 8.484998 10.033242 32 H 2.772037 2.347634 6.057880 3.303697 4.099596 33 H 3.328838 3.867048 7.428459 2.585410 2.073034 34 H 3.419429 2.275028 6.349667 3.352712 2.059034 35 H 4.371261 4.958763 6.935820 2.527522 5.200336 36 H 4.779758 3.931313 5.446759 3.105198 5.176341 37 H 3.804699 4.623026 7.060521 3.846372 5.941916 38 H 5.227201 4.592523 6.401451 0.976038 2.472320 39 H 6.472938 4.486612 4.493076 2.331932 3.880190 40 H 6.936359 2.572983 2.607240 5.833773 5.162659 41 H 8.356931 5.188158 2.590570 4.761510 5.458561 42 H 5.877736 3.345253 6.071421 4.886290 2.129796 43 H 2.453625 6.820947 11.107602 6.188334 6.727118 44 H 8.055680 6.307307 7.049171 4.647856 3.133183 45 H 4.435312 8.691653 12.663639 7.055557 8.023838 46 H 4.899040 7.408758 10.135322 3.947463 5.986969 47 H 6.778464 10.842243 14.521585 8.512070 9.686798 48 H 7.110867 9.865142 12.396024 6.200522 8.100117 6 7 8 9 10 6 N 0.000000 7 N 5.111475 0.000000 8 N 6.961904 2.248095 0.000000 9 N 7.608766 10.688047 12.677867 0.000000 10 C 3.220338 2.989877 4.493155 10.358683 0.000000 11 C 2.491948 4.472013 5.931771 10.041239 1.560840 12 C 3.566485 2.434313 3.606790 10.394796 1.546300 13 C 4.663673 3.415170 4.378703 11.802436 1.535156 14 C 3.026186 5.405473 7.017713 10.098229 2.553375 15 C 1.293504 4.920270 6.501142 8.863990 2.559555 16 C 5.510708 4.271727 4.611561 12.899155 2.569261 17 C 5.490658 3.714712 4.721187 12.197392 2.550063 18 C 1.380518 6.024287 7.773082 6.859948 4.439255 19 C 6.839104 5.189314 5.150168 14.196554 3.859141 20 C 6.823329 4.727247 5.246185 13.551642 3.841208 21 C 6.048773 2.196683 1.320531 12.258093 3.597998 22 C 2.309898 6.516764 7.972474 7.763352 4.820932 23 C 7.381583 5.354308 5.425906 14.469294 4.325198 24 C 2.458819 6.731632 8.618061 5.385463 5.543604 25 C 6.416474 1.319738 1.353666 11.731883 4.132721 26 C 3.741778 7.926503 9.708137 4.825922 6.835103 27 C 2.834259 6.502981 8.569236 4.828420 5.587826 28 C 4.876114 8.775612 10.626935 3.505120 7.928518 29 C 4.217157 7.509453 9.593864 3.507390 6.877866 30 C 5.069553 8.592103 10.577523 2.591214 7.950337 31 C 6.469487 9.722302 11.715419 1.157270 9.270689 32 H 3.324412 4.974594 6.073178 10.931960 2.140998 33 H 2.956516 2.732905 4.162001 9.416806 2.158771 34 H 4.030984 3.306137 3.915985 11.065435 2.190044 35 H 2.795032 5.317858 7.173699 9.312293 2.828070 36 H 4.061941 5.525745 6.967419 11.059173 2.770520 37 H 3.261940 6.409247 7.973938 10.149559 3.501299 38 H 3.770521 1.968652 4.094595 9.665840 1.943427 39 H 5.265416 3.587716 4.985987 11.497969 2.713618 40 H 7.569491 6.013271 5.683534 15.034229 4.719591 41 H 7.568413 5.314510 5.848989 13.967406 4.713576 42 H 6.389761 3.225987 2.149242 12.859106 4.001182 43 H 3.352067 7.377852 8.720717 7.728815 5.841458 44 H 7.129403 2.101077 2.150121 11.905675 4.970250 45 H 4.100135 8.353343 9.981001 5.627573 7.132688 46 H 2.453500 5.735900 7.883064 5.647643 4.795692 47 H 5.841383 9.735096 11.514250 3.485501 8.911399 48 H 4.846752 7.625720 9.770724 3.489274 7.197250 11 12 13 14 15 11 C 0.000000 12 C 2.546759 0.000000 13 C 2.525780 2.529286 0.000000 14 C 1.531916 3.906027 3.072963 0.000000 15 C 1.508021 2.912063 3.877231 2.487786 0.000000 16 C 3.159603 3.086559 1.391349 3.831538 4.490071 17 C 3.564251 3.645211 1.394171 3.619695 4.918457 18 C 3.677031 4.448847 5.910992 4.280369 2.220589 19 C 4.434557 4.388687 2.446782 4.846910 5.823213 20 C 4.734765 4.804383 2.435391 4.673184 6.166662 21 C 4.895126 2.534969 3.602749 6.114611 5.439030 22 C 3.917216 4.597640 6.202521 4.751898 2.438123 23 C 5.062280 5.078264 2.790068 5.175909 6.522267 24 C 4.942683 5.562662 7.042917 5.334824 3.586146 25 C 5.651289 3.481895 4.215020 6.583540 6.171954 26 C 6.167629 6.713953 8.340204 6.594531 4.727451 27 C 5.219362 5.783430 7.041872 5.392186 4.120161 28 C 7.357358 7.832460 9.438326 7.671287 5.973584 29 C 6.579491 7.048271 8.308459 6.661296 5.503755 30 C 7.537701 7.981604 9.427824 7.703533 6.301442 31 C 8.916754 9.305092 10.729272 9.015026 7.717053 32 H 1.092653 2.816557 2.631789 2.151492 2.108566 33 H 2.809868 1.090884 3.463229 4.156849 2.598774 34 H 2.754209 1.088464 2.837315 4.227260 3.110962 35 H 2.163748 4.182553 3.542215 1.089503 2.742336 36 H 2.173659 4.243168 2.703118 1.091570 3.443440 37 H 2.164762 4.703458 4.013770 1.092058 2.717354 38 H 3.226016 2.418913 2.744721 3.783549 3.753209 39 H 3.752521 3.884586 2.127342 3.625146 4.946169 40 H 5.145285 5.067243 3.422056 5.626435 6.461807 41 H 5.618587 5.716524 3.421127 5.377110 7.025820 42 H 5.076030 2.873613 3.908971 6.380984 5.612523 43 H 4.951831 5.478915 7.206406 5.790956 3.497514 44 H 6.503902 4.465484 5.014404 7.305630 7.015341 45 H 6.351410 6.905812 8.613181 6.889360 4.854649 46 H 4.565951 5.163608 6.187821 4.645342 3.711134 47 H 8.296358 8.744017 10.425820 8.640286 6.869898 48 H 7.042395 7.465495 8.550363 6.998532 6.134301 16 17 18 19 20 16 C 0.000000 17 C 2.366412 0.000000 18 C 6.640743 6.819981 0.000000 19 C 1.381567 2.781278 7.996268 0.000000 20 C 2.749888 1.389258 8.151094 2.421112 0.000000 21 C 3.700353 4.302723 6.835806 4.455013 4.973441 22 C 6.665899 7.301021 1.364864 8.012274 8.561782 23 C 2.360438 2.382778 8.643156 1.384230 1.383252 24 C 7.911955 7.795958 1.474669 9.260792 9.162405 25 C 4.842738 4.342638 7.285428 5.505092 5.056308 26 C 9.127007 9.154735 2.508593 10.488473 10.516658 27 C 8.097000 7.565260 2.482806 9.399226 8.937196 28 C 10.317013 10.144480 3.777296 11.671956 11.520185 29 C 9.414458 8.730569 3.760489 10.699885 10.092511 30 C 10.449663 9.958495 4.268756 11.771835 11.331795 31 C 11.797502 11.178344 5.702684 13.105547 12.542292 32 H 2.741737 3.844130 4.309762 3.963040 4.805607 33 H 4.126251 4.490087 3.637027 5.455288 5.741074 34 H 2.887987 4.136622 4.766598 4.163955 5.126616 35 H 4.560623 3.834305 4.091210 5.579154 4.985848 36 H 3.375938 2.992035 5.346218 4.154201 3.833916 37 H 4.548158 4.619038 4.298220 5.504856 5.561738 38 H 4.023226 2.922428 4.925556 5.082210 4.240049 39 H 3.345579 1.082511 6.614132 3.863725 2.146826 40 H 2.150362 3.863610 8.645298 1.082387 3.406537 41 H 3.832940 2.163983 8.922858 3.394490 1.083179 42 H 3.628522 4.791734 7.098413 4.309896 5.343006 43 H 7.587662 8.342126 2.208047 8.922920 9.589631 44 H 5.730323 4.894277 7.999645 6.286579 5.512945 45 H 9.256045 9.549618 2.737401 10.618137 10.884359 46 H 7.326724 6.599681 2.668397 8.586125 7.962053 47 H 11.252133 11.176923 4.651916 12.615010 12.550755 48 H 9.746903 8.806715 4.627952 10.979156 10.137048 21 22 23 24 25 21 C 0.000000 22 C 6.900495 0.000000 23 C 5.017855 8.847862 0.000000 24 C 7.824507 2.536885 9.795113 0.000000 25 C 2.091437 7.708278 5.574717 7.972367 0.000000 26 C 8.898226 3.025604 11.096549 1.399080 9.120876 27 C 7.942216 3.767338 9.744458 1.398908 7.732336 28 C 9.925593 4.406495 12.196982 2.419298 9.934831 29 C 9.075472 4.948056 10.975982 2.419250 8.672435 30 C 10.008843 5.208863 12.145984 2.794252 9.733707 31 C 11.235252 6.619075 13.419261 4.228195 10.808199 32 H 4.922021 4.218248 4.827111 5.691607 6.030092 33 H 3.205374 3.859528 6.117874 4.648064 3.872141 34 H 2.646793 4.602277 5.110401 6.025614 4.138927 35 H 6.400138 4.856727 5.728180 4.894454 6.542780 36 H 6.135677 5.777457 4.319951 6.396501 6.582232 37 H 6.993002 4.625136 5.929150 5.363478 7.600993 38 H 3.714336 5.672789 5.135484 5.601680 3.187426 39 H 4.709623 7.284758 3.368981 7.420117 4.314892 40 H 4.947753 8.510939 2.159726 9.974431 6.236585 41 H 5.770726 9.435369 2.139548 9.838393 5.537471 42 H 1.080625 6.957903 5.111996 8.204473 3.150430 43 H 7.643597 1.079335 9.821470 2.940458 8.518692 44 H 3.135751 8.534587 6.162507 8.546969 1.080661 45 H 9.078842 2.729392 11.342796 2.159468 9.527947 46 H 7.303888 4.028513 8.834858 2.142184 6.983432 47 H 10.797376 5.067793 13.189613 3.402081 10.867459 48 H 9.374720 5.888606 11.124330 3.402251 8.739500 26 27 28 29 30 26 C 0.000000 27 C 2.409617 0.000000 28 C 1.383292 2.783798 0.000000 29 C 2.783088 1.384081 2.420703 0.000000 30 C 2.406370 2.406628 1.398479 1.397426 0.000000 31 C 3.717059 3.718471 2.452458 2.453289 1.433944 32 H 6.807269 6.140158 8.073315 7.517269 8.387113 33 H 5.750604 4.912278 6.837840 6.147198 7.011599 34 H 7.068473 6.455776 8.279221 7.761170 8.588237 35 H 6.213918 4.701240 7.156564 5.884768 7.018531 36 H 7.674860 6.375428 8.734724 7.612981 8.711017 37 H 6.498569 5.579454 7.601021 6.828175 7.748027 38 H 6.937854 5.222649 7.781760 6.293800 7.504542 39 H 8.808237 7.010811 9.690321 8.083734 9.371183 40 H 11.143271 10.221447 12.375714 11.549469 12.565327 41 H 11.216961 9.485106 12.148462 10.563082 11.854142 42 H 9.209324 8.485655 10.317798 9.675465 10.532949 43 H 2.915072 4.306908 4.247933 5.305399 5.284257 44 H 9.695413 8.157462 10.398838 8.976210 10.071795 45 H 1.083910 3.397582 2.129929 3.866902 3.383024 46 H 3.386361 1.082566 3.866281 2.145987 3.392179 47 H 2.145235 3.867612 1.083827 3.402171 2.154437 48 H 3.867038 2.146063 3.402194 1.083961 2.153168 31 32 33 34 35 31 C 0.000000 32 H 9.792257 0.000000 33 H 8.328751 3.271924 0.000000 34 H 9.951853 2.596469 1.777895 0.000000 35 H 8.265834 3.056766 4.259003 4.731328 0.000000 36 H 9.995312 2.500974 4.723234 4.527816 1.773968 37 H 9.063852 2.477707 4.866609 4.866347 1.772523 38 H 8.671212 4.039230 2.582868 3.471175 3.478938 39 H 10.522037 4.301147 4.531395 4.597976 3.520654 40 H 13.925906 4.490650 6.129051 4.637960 6.452911 41 H 13.001847 5.783190 6.597919 6.130033 5.545229 42 H 11.806520 4.873722 3.591283 2.546529 6.823203 43 H 6.623513 5.153126 4.702482 5.389032 5.910770 44 H 11.048985 6.965509 4.766667 5.191064 7.147724 45 H 4.580451 6.836611 5.967480 7.097744 6.668364 46 H 4.596456 5.571790 4.405982 5.937919 3.859441 47 H 2.671987 8.950809 7.733597 9.125000 8.170375 48 H 2.673120 8.046026 6.623983 8.276743 6.110161 36 37 38 39 40 36 H 0.000000 37 H 1.770126 0.000000 38 H 3.989225 4.816953 0.000000 39 H 3.134500 4.679915 2.442345 0.000000 40 H 4.963511 6.156534 6.056562 4.946020 0.000000 41 H 4.496907 6.262770 4.794239 2.500158 4.291987 42 H 6.391325 7.156036 4.539474 5.370755 4.579819 43 H 6.812060 5.584011 6.668001 8.346645 9.353848 44 H 7.271654 8.354822 3.712803 4.704471 7.051647 45 H 7.975935 6.694401 7.472611 9.314668 11.184055 46 H 5.554920 4.983693 4.297318 5.988986 9.461115 47 H 9.715478 8.506567 8.816756 10.749103 13.280882 48 H 7.865271 7.252113 6.368141 8.053732 11.886863 41 42 43 44 45 41 H 0.000000 42 H 6.228469 0.000000 43 H 10.481983 7.630051 0.000000 44 H 5.806149 4.165907 9.346786 0.000000 45 H 11.654982 9.267234 2.257040 10.184506 0.000000 46 H 8.464685 7.913589 4.775336 7.382985 4.287938 47 H 13.200147 11.142233 4.699350 11.339070 2.454007 48 H 10.504383 10.066177 6.325679 8.922874 4.950827 46 47 48 46 H 0.000000 47 H 4.950103 0.000000 48 H 2.479600 4.296282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2751958 0.0626382 0.0596180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7065593533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.003253 0.007489 0.002430 Rot= 1.000000 -0.000343 -0.000009 0.000428 Ang= -0.06 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 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2031 140. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76906744 A.U. after 11 cycles NFock= 11 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 -0.000225911 -0.000033736 0.000089994 2 9 -0.000017522 -0.000192582 0.000054193 3 9 0.000030299 -0.000028264 0.000029668 4 8 0.000003369 0.000274818 0.000193815 5 7 0.000366904 0.000556747 -0.000685063 6 7 0.000291577 0.000192872 0.000079953 7 7 0.000774983 -0.001096555 -0.000620632 8 7 -0.000639753 0.000310945 0.000471510 9 7 -0.000200858 -0.000063895 0.000087675 10 6 -0.000078868 -0.000078422 0.000228806 11 6 -0.000053045 0.000443129 -0.000365928 12 6 0.000188815 0.000004887 -0.000143482 13 6 -0.000054522 0.000223276 -0.000197410 14 6 0.000057627 0.000141762 0.000062096 15 6 0.000324760 0.000164541 -0.000009807 16 6 0.000095096 0.000029571 -0.000060274 17 6 0.000220184 -0.000121342 0.000266031 18 6 -0.000248103 -0.000064828 -0.000468154 19 6 -0.000136702 -0.000021074 -0.000150502 20 6 -0.000131386 -0.000070336 0.000097865 21 6 0.000014640 0.000818423 -0.000910036 22 6 -0.000153881 -0.000013957 0.000121718 23 6 0.000004900 0.000061385 -0.000012204 24 6 -0.000073699 0.000071008 -0.000228372 25 6 -0.000057236 -0.001102308 0.001500437 26 6 -0.000161301 0.000076061 -0.000243019 27 6 -0.000185351 -0.000240984 0.000545426 28 6 -0.000143141 0.000094375 -0.000315739 29 6 0.000228848 -0.000060774 0.000317664 30 6 0.000030917 -0.000017375 0.000092652 31 6 0.000454507 0.000133356 -0.000184415 32 1 -0.000296852 -0.000061919 0.000178647 33 1 0.000165598 -0.000114931 -0.000031453 34 1 0.000033492 0.000007889 -0.000022231 35 1 0.000064185 0.000082451 -0.000019317 36 1 0.000001011 0.000000170 0.000014696 37 1 0.000080711 -0.000030095 -0.000010087 38 1 -0.000311649 -0.000327103 0.000202884 39 1 0.000091633 0.000020451 0.000005154 40 1 0.000021851 0.000018864 -0.000057029 41 1 0.000011939 -0.000001615 0.000078464 42 1 -0.000140971 0.000098256 -0.000052526 43 1 -0.000113607 0.000025119 -0.000046579 44 1 -0.000023808 -0.000054234 0.000133445 45 1 -0.000013206 -0.000029146 0.000017691 46 1 -0.000217467 -0.000053097 0.000012561 47 1 0.000045280 0.000042569 -0.000110663 48 1 0.000075715 -0.000014353 0.000061875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500437 RMS 0.000290413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275701 RMS 0.000261287 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= -1.01D-04 DEPred=-1.60D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5227D-01 4.5391D-01 Trust test= 6.27D-01 RLast= 1.51D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00250 0.00294 0.00351 0.00672 0.00701 Eigenvalues --- 0.00997 0.01105 0.01247 0.01409 0.01629 Eigenvalues --- 0.01629 0.01666 0.01701 0.01755 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02211 0.02211 0.02218 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02296 Eigenvalues --- 0.02304 0.02306 0.02316 0.02395 0.02467 Eigenvalues --- 0.02519 0.02560 0.02585 0.03798 0.04658 Eigenvalues --- 0.04807 0.05187 0.05472 0.05586 0.05679 Eigenvalues --- 0.05843 0.06434 0.06879 0.09291 0.12665 Eigenvalues --- 0.14054 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16152 0.16891 Eigenvalues --- 0.16982 0.18232 0.18895 0.21784 0.22208 Eigenvalues --- 0.22470 0.22900 0.23308 0.23628 0.23851 Eigenvalues --- 0.24066 0.24419 0.24625 0.24798 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26075 0.27221 0.27840 0.28988 0.29258 Eigenvalues --- 0.29782 0.31005 0.32149 0.32784 0.34549 Eigenvalues --- 0.34578 0.34614 0.34735 0.34891 0.35075 Eigenvalues --- 0.35287 0.35447 0.35513 0.35522 0.35623 Eigenvalues --- 0.35667 0.35695 0.35743 0.35893 0.35983 Eigenvalues --- 0.36139 0.38938 0.40365 0.42133 0.42712 Eigenvalues --- 0.43168 0.43325 0.44262 0.45934 0.46265 Eigenvalues --- 0.47071 0.47111 0.47486 0.47713 0.48006 Eigenvalues --- 0.48114 0.48571 0.48668 0.50086 0.51967 Eigenvalues --- 0.52469 0.53081 0.55312 0.55769 0.59705 Eigenvalues --- 0.61952 0.65855 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.24411044D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15161 0.24443 0.60396 Iteration 1 RMS(Cart)= 0.03013602 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00025963 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30423 -0.00008 0.00157 -0.00193 -0.00036 3.30387 R2 3.24509 -0.00003 0.00161 -0.00185 -0.00024 3.24485 R3 2.56169 0.00007 0.00140 -0.00153 -0.00013 2.56155 R4 2.53383 -0.00003 -0.00258 0.00293 0.00035 2.53418 R5 2.65974 -0.00049 -0.00290 0.00270 -0.00020 2.65954 R6 1.84444 -0.00028 -0.00042 0.00029 -0.00013 1.84432 R7 2.55786 -0.00100 -0.00140 0.00066 -0.00074 2.55712 R8 2.74299 -0.00050 -0.00166 0.00148 -0.00018 2.74281 R9 2.53393 0.00039 0.00210 -0.00199 0.00011 2.53404 R10 2.44437 -0.00020 -0.00197 0.00208 0.00011 2.44448 R11 2.60880 -0.00062 -0.00158 0.00109 -0.00049 2.60831 R12 2.49394 0.00023 0.00068 -0.00054 0.00014 2.49408 R13 2.49544 -0.00097 -0.00320 0.00280 -0.00040 2.49505 R14 2.55806 -0.00018 -0.00125 0.00114 -0.00011 2.55794 R15 2.18692 -0.00023 -0.00052 0.00050 -0.00002 2.18690 R16 2.94956 -0.00094 -0.00079 -0.00097 -0.00176 2.94780 R17 2.92208 -0.00060 -0.00089 -0.00001 -0.00091 2.92118 R18 2.90102 -0.00013 -0.00049 0.00040 -0.00008 2.90094 R19 2.89490 -0.00015 -0.00052 0.00033 -0.00019 2.89471 R20 2.84975 -0.00030 -0.00101 0.00059 -0.00042 2.84933 R21 2.06481 0.00033 0.00136 -0.00119 0.00017 2.06499 R22 2.06147 0.00013 0.00029 -0.00014 0.00016 2.06163 R23 2.05690 -0.00004 0.00023 -0.00019 0.00004 2.05694 R24 2.62927 0.00005 -0.00060 0.00079 0.00018 2.62945 R25 2.63460 -0.00036 -0.00064 0.00034 -0.00030 2.63430 R26 2.05886 0.00008 -0.00014 0.00031 0.00017 2.05903 R27 2.06277 -0.00001 0.00019 -0.00024 -0.00005 2.06272 R28 2.06369 0.00005 0.00020 -0.00015 0.00005 2.06374 R29 2.61078 0.00012 -0.00007 0.00022 0.00015 2.61093 R30 2.62532 0.00008 -0.00027 0.00041 0.00013 2.62545 R31 2.04565 0.00006 0.00027 -0.00024 0.00003 2.04568 R32 2.57922 0.00024 0.00019 0.00005 0.00024 2.57946 R33 2.78672 -0.00018 -0.00041 0.00017 -0.00023 2.78649 R34 2.61582 -0.00017 0.00017 -0.00039 -0.00022 2.61560 R35 2.04541 -0.00006 -0.00018 0.00012 -0.00007 2.04535 R36 2.61397 -0.00015 0.00009 -0.00028 -0.00019 2.61378 R37 2.04691 -0.00008 -0.00012 0.00002 -0.00010 2.04681 R38 2.04209 -0.00003 0.00023 -0.00031 -0.00009 2.04200 R39 2.03965 -0.00011 -0.00030 0.00017 -0.00012 2.03952 R40 2.64388 -0.00016 -0.00114 0.00112 -0.00003 2.64385 R41 2.64355 -0.00063 -0.00120 0.00061 -0.00059 2.64297 R42 2.04215 -0.00013 -0.00028 0.00011 -0.00017 2.04199 R43 2.61404 0.00019 0.00016 0.00004 0.00020 2.61424 R44 2.04829 0.00003 0.00057 -0.00062 -0.00004 2.04825 R45 2.61553 0.00029 0.00034 -0.00006 0.00028 2.61581 R46 2.04575 0.00017 0.00065 -0.00048 0.00018 2.04593 R47 2.64274 -0.00036 -0.00096 0.00067 -0.00029 2.64245 R48 2.04814 -0.00002 0.00014 -0.00019 -0.00006 2.04808 R49 2.64075 -0.00019 -0.00063 0.00050 -0.00013 2.64062 R50 2.04839 -0.00006 0.00010 -0.00021 -0.00011 2.04828 R51 2.70976 0.00028 0.00105 -0.00082 0.00023 2.70999 A1 1.56051 -0.00032 -0.00171 0.00134 -0.00037 1.56014 A2 1.88276 -0.00066 0.00006 -0.00174 -0.00168 1.88108 A3 2.10090 -0.00083 -0.00123 0.00019 -0.00103 2.09986 A4 1.90634 0.00043 -0.00042 0.00108 0.00067 1.90701 A5 2.27530 0.00040 0.00155 -0.00125 0.00030 2.27560 A6 1.95905 -0.00014 0.00074 -0.00130 -0.00056 1.95849 A7 1.79720 -0.00112 -0.00232 0.00032 -0.00200 1.79520 A8 1.79587 -0.00102 -0.00236 0.00012 -0.00223 1.79364 A9 1.87339 0.00026 -0.00018 -0.00060 -0.00078 1.87260 A10 1.90496 -0.00039 -0.00151 -0.00007 -0.00158 1.90338 A11 1.92938 -0.00015 -0.00007 0.00012 0.00005 1.92943 A12 1.92157 -0.00022 0.00033 -0.00083 -0.00050 1.92107 A13 1.90825 -0.00004 -0.00116 0.00276 0.00160 1.90985 A14 1.92564 0.00053 0.00251 -0.00136 0.00114 1.92678 A15 1.94246 0.00019 -0.00201 0.00227 0.00027 1.94273 A16 1.97259 -0.00038 -0.00242 0.00070 -0.00171 1.97088 A17 1.85419 0.00001 0.00069 -0.00020 0.00048 1.85468 A18 1.91709 0.00006 -0.00094 0.00067 -0.00026 1.91683 A19 1.90189 0.00002 0.00366 -0.00269 0.00097 1.90286 A20 1.87211 0.00011 0.00146 -0.00109 0.00038 1.87249 A21 1.94882 -0.00091 -0.00091 -0.00061 -0.00152 1.94730 A22 1.89223 0.00020 0.00078 -0.00107 -0.00029 1.89194 A23 1.87548 0.00046 0.00171 -0.00046 0.00126 1.87674 A24 1.89642 0.00004 -0.00323 0.00273 -0.00050 1.89592 A25 1.94183 0.00033 0.00049 0.00048 0.00097 1.94280 A26 1.90819 -0.00011 0.00127 -0.00119 0.00008 1.90827 A27 2.14171 0.00033 0.00162 -0.00133 0.00030 2.14201 A28 2.11124 -0.00033 -0.00166 0.00138 -0.00027 2.11097 A29 2.03023 0.00000 0.00001 -0.00004 -0.00003 2.03020 A30 1.92188 -0.00011 -0.00393 0.00408 0.00014 1.92203 A31 1.93347 0.00001 0.00020 -0.00011 0.00009 1.93356 A32 1.92065 0.00004 0.00097 -0.00097 -0.00000 1.92065 A33 1.89976 0.00005 0.00098 -0.00103 -0.00006 1.89971 A34 1.89686 0.00001 0.00098 -0.00124 -0.00027 1.89659 A35 1.89047 0.00001 0.00090 -0.00083 0.00008 1.89055 A36 1.98201 0.00036 0.00082 -0.00018 0.00064 1.98265 A37 2.11134 -0.00019 0.00083 -0.00136 -0.00051 2.11083 A38 2.18946 -0.00017 -0.00153 0.00145 -0.00008 2.18938 A39 2.07765 0.00013 0.00007 0.00018 0.00025 2.07790 A40 2.04372 -0.00007 -0.00001 -0.00016 -0.00017 2.04355 A41 2.16181 -0.00006 -0.00006 -0.00002 -0.00008 2.16173 A42 2.13071 0.00002 -0.00022 0.00029 0.00007 2.13077 A43 2.05686 -0.00008 -0.00285 0.00309 0.00024 2.05710 A44 2.09559 0.00006 0.00307 -0.00338 -0.00031 2.09528 A45 1.99963 0.00004 -0.00052 0.00067 0.00015 1.99978 A46 2.07451 -0.00045 -0.00270 0.00208 -0.00063 2.07389 A47 2.20903 0.00042 0.00322 -0.00275 0.00047 2.20950 A48 2.04509 0.00003 0.00078 -0.00079 -0.00001 2.04508 A49 2.11318 0.00000 0.00032 -0.00035 -0.00002 2.11315 A50 2.12491 -0.00004 -0.00110 0.00114 0.00003 2.12495 A51 2.06831 0.00005 0.00105 -0.00109 -0.00004 2.06827 A52 2.12330 -0.00001 0.00080 -0.00093 -0.00013 2.12317 A53 2.09158 -0.00004 -0.00185 0.00202 0.00017 2.09175 A54 1.92750 0.00043 0.00185 -0.00090 0.00095 1.92846 A55 2.14343 -0.00005 -0.00036 0.00038 0.00002 2.14345 A56 2.21224 -0.00039 -0.00149 0.00051 -0.00098 2.21126 A57 1.92355 0.00006 0.00067 -0.00054 0.00013 1.92369 A58 2.11098 -0.00008 0.00053 -0.00089 -0.00037 2.11061 A59 2.24864 0.00002 -0.00119 0.00143 0.00023 2.24887 A60 2.06900 -0.00001 0.00056 -0.00065 -0.00009 2.06891 A61 2.08396 0.00006 0.00101 -0.00101 0.00000 2.08396 A62 2.13022 -0.00005 -0.00156 0.00166 0.00009 2.13032 A63 2.12198 0.00048 0.00262 -0.00192 0.00070 2.12268 A64 2.08596 -0.00038 -0.00245 0.00195 -0.00050 2.08547 A65 2.07524 -0.00009 -0.00017 -0.00003 -0.00020 2.07503 A66 1.99783 0.00128 0.00323 -0.00062 0.00261 2.00044 A67 2.12660 -0.00058 -0.00107 -0.00011 -0.00118 2.12541 A68 2.15875 -0.00069 -0.00216 0.00074 -0.00142 2.15733 A69 2.10840 0.00007 0.00022 -0.00010 0.00012 2.10851 A70 2.09994 -0.00005 -0.00083 0.00082 -0.00001 2.09993 A71 2.07482 -0.00002 0.00061 -0.00071 -0.00011 2.07471 A72 2.10755 -0.00001 -0.00099 0.00108 0.00009 2.10764 A73 2.07380 -0.00014 -0.00246 0.00235 -0.00011 2.07368 A74 2.10184 0.00015 0.00345 -0.00342 0.00003 2.10186 A75 2.09048 0.00012 0.00119 -0.00107 0.00012 2.09060 A76 2.10003 0.00007 0.00141 -0.00132 0.00009 2.10012 A77 2.09267 -0.00019 -0.00260 0.00239 -0.00021 2.09246 A78 2.09118 0.00022 0.00225 -0.00205 0.00020 2.09138 A79 2.10004 -0.00003 0.00035 -0.00039 -0.00004 2.10000 A80 2.09196 -0.00019 -0.00260 0.00244 -0.00016 2.09180 A81 2.09351 -0.00031 -0.00250 0.00218 -0.00032 2.09318 A82 2.09361 0.00013 0.00079 -0.00062 0.00017 2.09378 A83 2.09607 0.00018 0.00171 -0.00157 0.00015 2.09622 A84 3.14049 0.00001 -0.00020 0.00038 0.00018 3.14067 A85 3.14108 0.00000 -0.00005 0.00015 0.00009 3.14117 D1 0.00666 -0.00000 -0.00031 0.00011 -0.00019 0.00647 D2 3.12052 0.00006 0.00502 -0.00332 0.00170 3.12222 D3 -0.00432 -0.00002 -0.00042 -0.00020 -0.00062 -0.00494 D4 3.13141 -0.00002 -0.00025 -0.00032 -0.00057 3.13084 D5 -2.79780 0.00000 0.00583 -0.00636 -0.00053 -2.79833 D6 -0.71555 -0.00033 0.00529 -0.00774 -0.00245 -0.71801 D7 1.40548 -0.00002 0.00738 -0.00940 -0.00203 1.40345 D8 3.10706 0.00006 -0.00054 0.00168 0.00114 3.10819 D9 0.00026 0.00012 0.00182 0.00096 0.00278 0.00304 D10 -0.99929 0.00026 -0.00032 0.00587 0.00556 -0.99374 D11 1.08935 -0.00011 -0.00436 0.00819 0.00383 1.09318 D12 -3.13322 0.00011 -0.00150 0.00596 0.00445 -3.12877 D13 2.09918 0.00018 -0.00331 0.00682 0.00351 2.10269 D14 -2.09536 -0.00019 -0.00735 0.00914 0.00179 -2.09358 D15 -0.03475 0.00003 -0.00449 0.00690 0.00241 -0.03234 D16 -0.00522 -0.00010 -0.00156 -0.00087 -0.00243 -0.00765 D17 -3.14082 -0.00009 -0.00348 0.00195 -0.00153 3.14083 D18 -3.10742 -0.00000 0.00120 -0.00173 -0.00053 -3.10795 D19 0.04017 0.00000 -0.00072 0.00109 0.00037 0.04054 D20 -0.00701 0.00003 0.00094 0.00002 0.00095 -0.00605 D21 -3.11942 -0.00004 -0.00471 0.00368 -0.00103 -3.12044 D22 0.00362 -0.00005 -0.00130 -0.00018 -0.00148 0.00214 D23 -3.13323 -0.00001 0.00010 -0.00030 -0.00019 -3.13343 D24 0.00481 -0.00010 -0.00156 -0.00077 -0.00233 0.00248 D25 -3.14115 -0.00005 -0.00139 0.00056 -0.00083 3.14121 D26 0.00760 0.00003 0.00054 0.00037 0.00092 0.00851 D27 -3.14029 0.00002 0.00257 -0.00259 -0.00002 -3.14031 D28 -0.00785 0.00005 0.00068 0.00027 0.00095 -0.00690 D29 3.13820 -0.00001 0.00050 -0.00109 -0.00058 3.13761 D30 -0.91612 0.00004 0.01850 0.00186 0.02036 -0.89576 D31 1.25078 -0.00003 0.01389 0.00505 0.01894 1.26972 D32 -2.98406 -0.00010 0.01478 0.00398 0.01876 -2.96530 D33 -2.98768 0.00047 0.02023 0.00276 0.02300 -2.96468 D34 -0.82078 0.00040 0.01563 0.00595 0.02157 -0.79921 D35 1.22757 0.00033 0.01651 0.00488 0.02140 1.24897 D36 1.17730 -0.00002 0.01766 0.00321 0.02087 1.19817 D37 -2.93898 -0.00008 0.01306 0.00639 0.01944 -2.91954 D38 -0.89064 -0.00016 0.01394 0.00533 0.01927 -0.87137 D39 1.18534 -0.00033 -0.01099 -0.00667 -0.01767 1.16768 D40 -0.90083 -0.00004 -0.00932 -0.00674 -0.01606 -0.91689 D41 -3.00247 -0.00013 -0.00910 -0.00733 -0.01643 -3.01890 D42 -3.04575 -0.00037 -0.01192 -0.00793 -0.01985 -3.06559 D43 1.15126 -0.00008 -0.01024 -0.00800 -0.01824 1.13303 D44 -0.95037 -0.00017 -0.01002 -0.00859 -0.01861 -0.96899 D45 -0.93796 -0.00023 -0.01152 -0.00591 -0.01743 -0.95539 D46 -3.02413 0.00006 -0.00985 -0.00598 -0.01583 -3.03996 D47 1.15742 -0.00003 -0.00963 -0.00657 -0.01620 1.14121 D48 -3.07748 0.00001 -0.00808 0.00936 0.00129 -3.07619 D49 0.06759 0.00010 -0.00279 0.00485 0.00206 0.06966 D50 1.14703 -0.00019 -0.00711 0.00834 0.00124 1.14826 D51 -1.99109 -0.00011 -0.00182 0.00383 0.00201 -1.98907 D52 -0.96871 -0.00023 -0.00836 0.00846 0.00010 -0.96861 D53 2.17636 -0.00014 -0.00307 0.00395 0.00087 2.17723 D54 1.12553 -0.00016 -0.00367 0.00018 -0.00349 1.12204 D55 -0.97693 -0.00015 -0.00245 -0.00113 -0.00357 -0.98051 D56 -3.06700 -0.00019 -0.00433 0.00060 -0.00373 -3.07073 D57 -1.07244 0.00016 0.00160 -0.00287 -0.00128 -1.07372 D58 3.10828 0.00017 0.00282 -0.00418 -0.00136 3.10692 D59 1.01822 0.00012 0.00094 -0.00246 -0.00152 1.01670 D60 -3.11860 -0.00002 -0.00178 -0.00038 -0.00215 -3.12075 D61 1.06212 -0.00001 -0.00055 -0.00169 -0.00224 1.05989 D62 -1.02794 -0.00005 -0.00243 0.00004 -0.00239 -1.03033 D63 1.94992 -0.00010 -0.00176 -0.00044 -0.00220 1.94772 D64 -1.22288 -0.00003 0.00427 -0.00433 -0.00006 -1.22294 D65 -2.15254 -0.00009 -0.00688 0.00358 -0.00330 -2.15584 D66 0.95786 -0.00002 -0.00084 -0.00032 -0.00116 0.95669 D67 -0.08787 0.00003 -0.00216 0.00010 -0.00207 -0.08994 D68 3.02252 0.00010 0.00387 -0.00380 0.00007 3.02259 D69 0.00261 -0.00006 0.00132 -0.00131 0.00001 0.00261 D70 -3.14041 0.00004 0.00320 -0.00292 0.00027 -3.14014 D71 3.14087 -0.00014 -0.00375 0.00301 -0.00074 3.14014 D72 -0.00214 -0.00005 -0.00187 0.00140 -0.00048 -0.00262 D73 3.13969 -0.00002 -0.00311 0.00303 -0.00009 3.13960 D74 0.00664 -0.00004 -0.00329 0.00355 0.00025 0.00689 D75 0.00136 0.00006 0.00185 -0.00121 0.00064 0.00200 D76 -3.13169 0.00004 0.00166 -0.00068 0.00098 -3.13071 D77 3.14135 0.00010 0.00245 -0.00219 0.00026 -3.14158 D78 0.00064 0.00008 0.00181 -0.00165 0.00016 0.00081 D79 0.00116 0.00000 0.00060 -0.00061 -0.00000 0.00116 D80 -3.13955 -0.00002 -0.00003 -0.00006 -0.00009 -3.13964 D81 0.00031 -0.00003 -0.00059 0.00027 -0.00033 -0.00001 D82 -3.14056 -0.00002 -0.00084 0.00080 -0.00004 -3.14059 D83 3.13318 -0.00001 -0.00043 -0.00024 -0.00067 3.13251 D84 -0.00769 -0.00000 -0.00068 0.00029 -0.00038 -0.00807 D85 0.00146 0.00005 0.00105 0.00025 0.00130 0.00276 D86 -3.13368 0.00004 0.00085 0.00040 0.00125 -3.13243 D87 3.13789 -0.00000 -0.00051 0.00040 -0.00011 3.13778 D88 0.00275 -0.00000 -0.00071 0.00055 -0.00017 0.00259 D89 -3.01841 -0.00003 -0.00009 -0.00098 -0.00107 -3.01948 D90 0.12423 -0.00004 0.00008 -0.00140 -0.00133 0.12290 D91 0.12855 0.00002 0.00152 -0.00113 0.00039 0.12894 D92 -3.01200 0.00001 0.00169 -0.00155 0.00014 -3.01186 D93 -3.14136 -0.00002 -0.00047 0.00017 -0.00030 3.14152 D94 0.00069 0.00003 0.00078 -0.00044 0.00035 0.00104 D95 -0.00067 0.00000 0.00016 -0.00038 -0.00021 -0.00088 D96 3.14139 0.00005 0.00142 -0.00098 0.00044 -3.14135 D97 3.14066 0.00003 0.00048 -0.00002 0.00047 3.14113 D98 -0.00140 -0.00002 -0.00079 0.00060 -0.00019 -0.00159 D99 -0.00164 0.00002 0.00072 -0.00054 0.00018 -0.00145 D100 3.13949 -0.00002 -0.00055 0.00007 -0.00048 3.13901 D101 -3.13482 -0.00000 0.00049 -0.00067 -0.00018 -3.13500 D102 0.01503 0.00001 0.00129 -0.00137 -0.00008 0.01495 D103 0.00573 0.00000 0.00032 -0.00024 0.00008 0.00581 D104 -3.12760 0.00001 0.00112 -0.00094 0.00018 -3.12742 D105 3.13595 0.00000 -0.00070 0.00086 0.00016 3.13610 D106 -0.00399 -0.00000 -0.00105 0.00116 0.00011 -0.00388 D107 -0.00463 -0.00001 -0.00054 0.00044 -0.00009 -0.00472 D108 3.13862 -0.00001 -0.00089 0.00075 -0.00014 3.13848 D109 -0.00298 -0.00000 0.00012 -0.00015 -0.00003 -0.00301 D110 -3.14061 0.00001 0.00034 -0.00026 0.00008 -3.14053 D111 3.13047 -0.00001 -0.00067 0.00055 -0.00013 3.13034 D112 -0.00716 -0.00000 -0.00046 0.00044 -0.00002 -0.00718 D113 0.00080 0.00000 0.00031 -0.00025 0.00006 0.00086 D114 -3.13946 -0.00000 -0.00004 -0.00005 -0.00009 -3.13955 D115 3.14071 0.00001 0.00067 -0.00056 0.00011 3.14082 D116 0.00045 0.00000 0.00032 -0.00036 -0.00005 0.00041 D117 -0.00095 -0.00000 -0.00035 0.00035 -0.00001 -0.00095 D118 -3.14112 0.00001 0.00003 0.00017 0.00020 -3.14092 D119 3.13670 -0.00001 -0.00056 0.00044 -0.00012 3.13659 D120 -0.00347 0.00000 -0.00017 0.00026 0.00009 -0.00338 D121 0.00203 0.00000 0.00014 -0.00015 -0.00001 0.00202 D122 -3.14098 -0.00001 -0.00025 0.00003 -0.00022 -3.14120 D123 -3.14089 0.00001 0.00048 -0.00034 0.00014 -3.14075 D124 -0.00072 -0.00000 0.00010 -0.00016 -0.00006 -0.00078 Item Value Threshold Converged? Maximum Force 0.001276 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.135097 0.000006 NO RMS Displacement 0.030155 0.000004 NO Predicted change in Energy=-3.625542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740184 -1.762427 2.558984 2 9 0 -3.542934 -1.047238 1.760732 3 9 0 -7.023500 -1.082612 -1.363351 4 8 0 -0.871429 0.245051 -1.292773 5 7 0 -2.094110 2.037026 0.687847 6 7 0 1.537147 -1.032776 0.240988 7 7 0 -1.794997 2.731039 -0.434623 8 7 0 -3.451321 3.751367 0.695858 9 7 0 8.619214 1.023003 -1.628271 10 6 0 -1.553297 -0.230092 -0.157002 11 6 0 -0.892829 -1.584115 0.247617 12 6 0 -1.402535 0.796870 0.988504 13 6 0 -3.036887 -0.461074 -0.476645 14 6 0 -0.802226 -2.538324 -0.947263 15 6 0 0.470474 -1.410357 0.867839 16 6 0 -3.960818 -0.857565 0.485264 17 6 0 -3.527668 -0.284480 -1.769400 18 6 0 2.641274 -0.990960 1.068194 19 6 0 -5.300094 -1.073606 0.223319 20 6 0 -4.864998 -0.489188 -2.085427 21 6 0 -3.085805 2.659310 1.341658 22 6 0 2.395842 -1.352311 2.361404 23 6 0 -5.728761 -0.880471 -1.078493 24 6 0 3.936447 -0.568059 0.504311 25 6 0 -2.636065 3.746921 -0.384691 26 6 0 5.119237 -0.641298 1.247969 27 6 0 3.990731 -0.079897 -0.805203 28 6 0 6.324137 -0.232651 0.704823 29 6 0 5.191370 0.330388 -1.358575 30 6 0 6.365408 0.256893 -0.604360 31 6 0 7.612446 0.680802 -1.171579 32 1 0 -1.541527 -2.025934 1.007931 33 1 0 -0.342394 1.017298 1.121625 34 1 0 -1.810487 0.411823 1.921302 35 1 0 -0.141736 -2.124194 -1.708486 36 1 0 -1.787580 -2.702926 -1.387098 37 1 0 -0.403999 -3.503256 -0.626367 38 1 0 -1.046341 1.202382 -1.366536 39 1 0 -2.828125 0.013884 -2.539778 40 1 0 -5.980355 -1.380075 1.007416 41 1 0 -5.238600 -0.350778 -3.092614 42 1 0 -3.497225 2.289953 2.270077 43 1 0 3.080972 -1.394438 3.194258 44 1 0 -2.656572 4.506978 -1.152499 45 1 0 5.105927 -1.028175 2.260372 46 1 0 3.075152 -0.026503 -1.380543 47 1 0 7.235879 -0.293719 1.287587 48 1 0 5.224968 0.709332 -2.373521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415178 0.000000 3 F 8.724773 4.677124 0.000000 4 O 4.632850 4.258032 6.294097 0.000000 5 N 5.096098 3.572514 6.183725 2.937512 0.000000 6 N 2.557469 5.302551 8.709826 3.128339 4.775918 7 N 5.964903 4.706404 6.537868 2.787388 1.353167 8 N 7.172300 4.916194 6.353594 4.785890 2.186562 9 N 9.347237 12.794103 15.786017 9.528383 11.007632 10 C 3.871006 2.881681 5.666145 1.407366 2.479127 11 C 2.835656 3.098517 6.358605 2.391465 3.840512 12 C 3.688856 2.928887 6.376436 2.406408 1.451432 13 C 5.017453 2.367599 4.131058 2.419481 2.912967 14 C 3.908301 4.131350 6.402849 2.805591 5.027561 15 C 1.748333 4.127537 7.825937 3.034686 4.300458 16 C 5.217136 1.355515 3.584417 3.731153 3.450260 17 C 6.255701 3.611629 3.608703 2.750124 3.671859 18 C 2.536091 6.223118 9.966377 4.409191 5.633580 19 C 6.512662 2.334940 2.342591 4.863174 4.491119 20 C 7.389842 4.105145 2.352165 4.137149 4.663757 21 C 5.972590 3.758069 6.068319 4.203847 1.340957 22 C 1.717101 5.976867 10.132648 5.155544 5.869247 23 C 7.473710 3.587039 1.341028 4.990630 4.984219 24 C 3.983001 7.599299 11.129842 5.196761 6.571740 25 C 7.100506 5.330029 6.597860 4.025126 2.089927 26 C 4.706570 8.686824 12.428187 6.567272 7.714890 27 C 4.971390 8.017224 11.073855 4.897338 6.613309 28 C 6.079363 9.956786 13.533632 7.482964 8.718864 29 C 6.288100 9.376352 12.296327 6.063756 7.757491 30 C 6.762214 10.269842 13.477137 7.269516 8.740830 31 C 8.192342 11.663065 14.743044 8.495923 9.975672 32 H 2.771535 2.351634 6.046889 3.301460 4.112838 33 H 3.311322 3.861894 7.431145 2.589509 2.072804 34 H 3.411734 2.270686 6.340173 3.352598 2.059887 35 H 4.372638 4.976289 6.968694 2.513681 5.183621 36 H 4.779717 3.966283 5.480952 3.088494 5.183290 37 H 3.806062 4.645770 7.086639 3.835674 5.939558 38 H 5.233687 4.590596 6.399035 0.975970 2.452538 39 H 6.471899 4.486793 4.493046 2.331763 3.879361 40 H 6.907909 2.572798 2.607139 5.833783 5.184747 41 H 8.347405 5.187996 2.590715 4.760948 5.466380 42 H 5.870339 3.376147 6.083635 4.875482 2.129825 43 H 2.453217 6.786138 11.089157 6.200229 6.696156 44 H 8.038564 6.334182 7.096340 4.622817 3.131119 45 H 4.437117 8.663302 12.659279 7.069281 7.981780 46 H 4.897488 7.396524 10.153740 3.956886 5.937816 47 H 6.779941 10.815473 14.525141 8.525079 9.635390 48 H 7.110027 9.851583 12.420004 6.208835 8.043858 6 7 8 9 10 6 N 0.000000 7 N 5.072074 0.000000 8 N 6.926742 2.249992 0.000000 9 N 7.607630 10.620640 12.591401 0.000000 10 C 3.217692 2.983921 4.492425 10.354461 0.000000 11 C 2.491747 4.460931 5.934153 10.039671 1.559908 12 C 3.542331 2.433172 3.607246 10.360217 1.545821 13 C 4.665151 3.425440 4.392173 11.806499 1.535111 14 C 3.025109 5.386518 7.019812 10.095066 2.552754 15 C 1.293561 4.896930 6.484864 8.863056 2.557142 16 C 5.506177 4.291276 4.641788 12.894215 2.569511 17 C 5.500360 3.725202 4.729840 12.217863 2.549692 18 C 1.380259 5.982661 7.729684 6.860229 4.435589 19 C 6.837385 5.214778 5.188605 14.197580 3.859358 20 C 6.833386 4.745516 5.264630 13.576439 3.841005 21 C 6.017861 2.196930 1.320322 12.186281 3.597666 22 C 2.309897 6.484956 7.937941 7.764662 4.816373 23 C 7.386315 5.378854 5.457928 14.484124 4.325117 24 C 2.458036 6.679453 8.559980 5.385879 5.539751 25 C 6.375945 1.319812 1.353606 11.646782 4.128057 26 C 3.741475 7.874669 9.646492 4.826229 6.831233 27 C 2.832414 6.443085 8.503876 4.828735 5.583813 28 C 4.875512 8.717920 10.556139 3.505335 7.924438 29 C 4.215467 7.444873 9.519448 3.507502 6.873750 30 C 5.068527 8.528917 10.500956 2.591324 7.946268 31 C 6.468459 9.656426 11.632826 1.157259 9.266604 32 H 3.324575 4.977348 6.092775 10.930976 2.140620 33 H 2.917362 2.732923 4.161952 9.374026 2.158044 34 H 4.014595 3.305961 3.917474 11.034114 2.190330 35 H 2.794690 5.284817 7.159361 9.309432 2.826169 36 H 4.061265 5.516814 6.983168 11.056314 2.771810 37 H 3.259391 6.390467 7.978973 10.144418 3.500685 38 H 3.775510 1.940552 4.066291 9.670762 1.942153 39 H 5.280507 3.589145 4.982619 11.527824 2.713361 40 H 7.564447 6.041353 5.729291 15.028940 4.719870 41 H 7.582135 5.331127 5.862975 14.002521 4.713156 42 H 6.364168 3.226071 2.148489 12.791027 4.002524 43 H 3.352014 7.345979 8.682866 7.731296 5.836359 44 H 7.086463 2.100385 2.149185 11.811342 4.964682 45 H 4.100503 8.307674 9.925635 5.627794 7.129228 46 H 2.451002 5.676016 7.821675 5.647961 4.791768 47 H 5.840986 9.678424 11.442426 3.485628 8.907328 48 H 4.844649 7.558210 9.692939 3.489225 7.193076 11 12 13 14 15 11 C 0.000000 12 C 2.545152 0.000000 13 C 2.526413 2.529860 0.000000 14 C 1.531816 3.902701 3.087095 0.000000 15 C 1.507801 2.897339 3.874321 2.487302 0.000000 16 C 3.161788 3.087915 1.391446 3.854060 4.481997 17 C 3.563676 3.645757 1.394011 3.630944 4.920139 18 C 3.676284 4.422112 5.908369 4.279497 2.220001 19 C 4.436799 4.390348 2.446885 4.873035 5.816207 20 C 4.734986 4.805377 2.435356 4.690468 6.167463 21 C 4.900277 2.535113 3.611844 6.121216 5.425294 22 C 3.916272 4.575096 6.193818 4.752005 2.437447 23 C 5.063588 5.079585 2.790036 5.199658 6.519164 24 C 4.941677 5.531925 7.042806 5.333295 3.585329 25 C 5.644344 3.479951 4.228041 6.571434 6.149547 26 C 6.167216 6.683499 8.338413 6.594049 4.727256 27 C 5.217304 5.750950 7.045613 5.388551 4.118422 28 C 7.356636 7.800118 9.438051 7.670109 5.973184 29 C 6.577435 7.014696 8.313148 6.657468 5.502178 30 C 7.536390 7.947938 9.430532 7.701026 6.300582 31 C 8.915362 9.270885 10.732899 9.012203 7.716213 32 H 1.092744 2.826290 2.624662 2.152183 2.108722 33 H 2.798967 1.090967 3.464152 4.139346 2.572678 34 H 2.761718 1.088485 2.831282 4.236581 3.103693 35 H 2.163831 4.170849 3.558834 1.089592 2.742593 36 H 2.173617 4.247389 2.723158 1.091545 3.443005 37 H 2.164695 4.700634 4.026088 1.092087 2.716170 38 H 3.223914 2.416097 2.742493 3.772037 3.757601 39 H 3.750805 3.885118 2.127365 3.626862 4.951875 40 H 5.147994 5.069111 3.422134 5.654673 6.452410 41 H 5.618184 5.717343 3.420964 5.391595 7.028614 42 H 5.087399 2.873927 3.914658 6.397386 5.603678 43 H 4.950734 5.456099 7.195478 5.791364 3.496738 44 H 6.494038 4.463340 5.028217 7.288141 6.991069 45 H 6.351797 6.878118 8.609198 6.890265 4.855166 46 H 4.563106 5.132251 6.193780 4.640155 3.708722 47 H 8.295936 8.712119 10.424502 8.639672 6.869772 48 H 7.039723 7.432003 8.557233 6.993465 6.132267 16 17 18 19 20 16 C 0.000000 17 C 2.366338 0.000000 18 C 6.629119 6.826925 0.000000 19 C 1.381647 2.781212 7.986611 0.000000 20 C 2.749854 1.389327 8.157280 2.420983 0.000000 21 C 3.723905 4.305790 6.796962 4.482010 4.982316 22 C 6.646187 7.300122 1.364992 7.992279 8.557984 23 C 2.360399 2.382723 8.641641 1.384114 1.383150 24 C 7.902593 7.807893 1.474545 9.254632 9.174879 25 C 4.869608 4.354833 7.239385 5.541138 5.079888 26 C 9.114598 9.165195 2.508961 10.478514 10.527090 27 C 8.093034 7.582734 2.482073 9.400252 8.957145 28 C 10.306261 10.157880 3.777638 11.664553 11.534646 29 C 9.411350 8.750340 3.760074 10.702541 10.115857 30 C 10.443191 9.976139 4.268928 11.770268 11.352190 31 C 11.792038 11.197826 5.702976 13.105624 12.565454 32 H 2.737012 3.832882 4.309365 3.955928 4.793320 33 H 4.124689 4.494288 3.596975 5.455055 5.745314 34 H 2.880534 4.129749 4.744868 4.155358 5.118177 35 H 4.582824 3.853932 4.091371 5.607518 5.012438 36 H 3.410873 3.003821 5.345469 4.193551 3.854712 37 H 4.570160 4.628644 4.296144 5.531447 5.577990 38 H 4.020786 2.920624 4.933271 5.079584 4.237966 39 H 3.345638 1.082526 6.628838 3.863673 2.146711 40 H 2.150393 3.863510 8.630619 1.082352 3.406373 41 H 3.832854 2.163927 8.933900 3.394359 1.083125 42 H 3.647924 4.790200 7.063291 4.330484 5.344609 43 H 7.563973 8.339306 2.208229 8.897846 9.582953 44 H 5.758615 4.908915 7.951477 6.326453 5.541586 45 H 9.240454 9.556731 2.738100 10.603628 10.890171 46 H 7.326443 6.619289 2.667347 8.591480 7.984793 47 H 11.239558 11.189245 4.652384 12.605217 12.563704 48 H 9.747127 8.829568 4.627296 10.986326 10.164983 21 22 23 24 25 21 C 0.000000 22 C 6.868875 0.000000 23 C 5.037102 8.835423 0.000000 24 C 7.773614 2.537185 9.798935 0.000000 25 C 2.089364 7.672241 5.608822 7.912476 0.000000 26 C 8.844518 3.026906 11.097238 1.399065 9.059070 27 C 7.886040 3.766977 9.756236 1.398598 7.663928 28 C 9.864887 4.407879 12.201321 2.419456 9.864545 29 C 9.012588 4.948201 10.990627 2.419170 8.595922 30 C 9.944044 5.209870 12.156781 2.794557 9.656866 31 C 11.166174 6.620308 13.432574 4.228621 10.726241 32 H 4.944459 4.217646 4.816449 5.690978 6.038481 33 H 3.204828 3.827537 6.120049 4.604662 3.870498 34 H 2.648323 4.582474 5.101143 5.999607 4.137880 35 H 6.391622 4.857892 5.758349 4.893834 6.514913 36 H 6.155084 5.777236 4.353100 6.395278 6.582193 37 H 7.003029 4.625198 5.952857 5.360345 7.589834 38 H 3.690036 5.680900 5.132865 5.609163 3.156884 39 H 4.704277 7.292318 3.368815 7.440737 4.314725 40 H 4.980639 8.484971 2.159611 9.962703 6.277605 41 H 5.775632 9.435788 2.139513 9.857310 5.558522 42 H 1.080580 6.928396 5.122916 8.157551 3.148356 43 H 7.608820 1.079269 9.804690 2.941183 8.480976 44 H 3.133519 8.497393 6.202293 8.483450 1.080573 45 H 9.030285 2.731269 11.338444 2.159431 9.472926 46 H 7.251301 4.027580 8.850389 2.141912 6.917257 47 H 10.735942 5.069483 13.191835 3.402210 10.797155 48 H 9.309883 5.888450 11.144001 3.402048 8.658997 26 27 28 29 30 26 C 0.000000 27 C 2.409193 0.000000 28 C 1.383396 2.783576 0.000000 29 C 2.782705 1.384228 2.420286 0.000000 30 C 2.406410 2.406835 1.398326 1.397358 0.000000 31 C 3.717291 3.718832 2.452554 2.453440 1.434065 32 H 6.807394 6.138436 8.073191 7.515617 8.386322 33 H 5.709318 4.867492 6.795493 6.102931 6.967915 34 H 7.041557 6.428822 8.250290 7.732414 8.558518 35 H 6.214294 4.698123 7.156082 5.881278 7.016523 36 H 7.674504 6.372422 8.733747 7.609701 8.708871 37 H 6.496929 5.573601 7.598470 6.822105 7.743648 38 H 6.946160 5.227947 7.789338 6.298370 7.510585 39 H 8.828185 7.036643 9.713501 8.112195 9.398188 40 H 11.126752 10.217564 12.361580 11.546905 12.557681 41 H 11.234316 9.512422 12.170923 10.595053 11.883336 42 H 9.158622 8.434632 10.260248 9.617623 10.472213 43 H 2.917154 4.307130 4.250313 5.306326 5.286200 44 H 9.629652 8.083729 10.323123 8.892500 9.987983 45 H 1.083887 3.397153 2.129936 3.866494 3.382955 46 H 3.386050 1.082660 3.866155 2.146213 3.392427 47 H 2.145356 3.867360 1.083798 3.401720 2.154148 48 H 3.866596 2.146123 3.401720 1.083901 2.152960 31 32 33 34 35 31 C 0.000000 32 H 9.791420 0.000000 33 H 8.285620 3.272936 0.000000 34 H 9.921186 2.617106 1.778027 0.000000 35 H 8.263390 3.057448 4.233056 4.731963 0.000000 36 H 9.992826 2.501005 4.714056 4.543973 1.773985 37 H 9.059084 2.479391 4.847131 4.878183 1.772449 38 H 8.676673 4.037985 2.592440 3.466811 3.464296 39 H 10.550937 4.289805 4.537793 4.592948 3.532578 40 H 13.919751 4.485569 6.127565 4.629674 6.482230 41 H 13.034720 5.769659 6.603353 6.121509 5.571251 42 H 11.741344 4.903534 3.590481 2.548352 6.824439 43 H 6.625815 5.152311 4.672442 5.367436 5.912300 44 H 10.958683 6.970633 4.764969 5.189837 7.113787 45 H 4.580561 6.837600 5.930000 7.072860 6.670162 46 H 4.596845 5.569224 4.362337 5.913018 3.854377 47 H 2.671890 8.951069 7.692628 9.095940 8.170453 48 H 2.673112 8.043715 6.580760 8.248130 6.105133 36 37 38 39 40 36 H 0.000000 37 H 1.770180 0.000000 38 H 3.975083 4.806608 0.000000 39 H 3.129290 4.680576 2.442085 0.000000 40 H 5.006295 6.186508 6.053861 4.945933 0.000000 41 H 4.511199 6.276452 4.792357 2.499799 4.291841 42 H 6.420799 7.177653 4.518252 5.363105 4.607532 43 H 6.812031 5.584740 6.676753 8.353440 9.321487 44 H 7.265872 8.337551 3.682257 4.705515 7.097194 45 H 7.976796 6.694668 7.481995 9.331479 11.162409 46 H 5.550626 4.976051 4.300820 6.016156 9.462384 47 H 9.714990 8.504827 8.824843 10.771606 13.263766 48 H 7.860812 7.244565 6.370748 8.084775 11.889307 41 42 43 44 45 41 H 0.000000 42 H 6.226099 0.000000 43 H 10.479946 7.596151 0.000000 44 H 5.833413 4.163644 9.308084 0.000000 45 H 11.667158 9.220862 2.259809 10.126303 0.000000 46 H 8.494399 7.866965 4.774944 7.311437 4.287617 47 H 13.221272 11.083328 4.702152 11.263272 2.454064 48 H 10.541688 10.006898 6.326352 8.833555 4.950360 46 47 48 46 H 0.000000 47 H 4.949947 0.000000 48 H 2.479751 4.295763 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2754902 0.0628949 0.0596767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8785759375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.001183 -0.000702 0.003288 Rot= 1.000000 -0.000070 -0.000100 -0.000005 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= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3484 3060. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3484 3060. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76909032 A.U. after 10 cycles NFock= 10 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 -0.000166737 -0.000036024 -0.000000420 2 9 0.000051869 -0.000264721 0.000015614 3 9 0.000149534 0.000015777 0.000056061 4 8 -0.000018793 -0.000491400 0.000168694 5 7 -0.000078855 -0.000282696 -0.000120025 6 7 0.000031602 -0.000023977 0.000148632 7 7 -0.000037680 0.000137425 0.000180021 8 7 0.000069647 -0.000039173 -0.000034023 9 7 -0.000184601 -0.000058193 0.000089242 10 6 0.000088054 0.000117585 -0.000130915 11 6 0.000026366 0.000142894 -0.000201738 12 6 0.000206857 0.000155850 -0.000005914 13 6 0.000055461 0.000118736 -0.000107021 14 6 0.000007955 0.000065313 0.000016256 15 6 0.000286586 -0.000153767 -0.000001452 16 6 -0.000003020 0.000040044 -0.000055189 17 6 0.000104384 -0.000124373 0.000090668 18 6 -0.000085340 0.000105661 -0.000193209 19 6 -0.000011649 0.000014805 -0.000054539 20 6 -0.000048271 -0.000054391 0.000085944 21 6 0.000197865 0.000437506 -0.000301306 22 6 -0.000007409 -0.000033436 0.000041967 23 6 -0.000192705 -0.000008317 -0.000109451 24 6 0.000038492 0.000019457 -0.000095504 25 6 -0.000348320 -0.000090642 0.000307796 26 6 -0.000082881 0.000077906 -0.000205161 27 6 -0.000100625 -0.000102539 0.000219549 28 6 -0.000188900 0.000029906 -0.000170187 29 6 0.000120416 -0.000075367 0.000289640 30 6 0.000040656 0.000008600 0.000008663 31 6 0.000354031 0.000109542 -0.000153038 32 1 -0.000143987 -0.000093829 0.000197868 33 1 -0.000021092 0.000006171 -0.000070964 34 1 0.000016983 0.000026217 -0.000060422 35 1 -0.000028750 0.000074419 0.000105079 36 1 -0.000107067 0.000038452 -0.000020641 37 1 -0.000002243 -0.000039745 0.000027552 38 1 0.000070989 0.000171034 -0.000034118 39 1 0.000113332 0.000046983 0.000041189 40 1 0.000007689 0.000011867 -0.000036532 41 1 -0.000012386 -0.000002851 0.000048917 42 1 -0.000069004 0.000031012 0.000012427 43 1 -0.000026909 0.000008115 -0.000048989 44 1 -0.000021339 0.000011073 0.000036424 45 1 -0.000022432 -0.000036743 0.000049045 46 1 -0.000134170 -0.000044670 0.000025557 47 1 0.000047438 0.000032193 -0.000071172 48 1 0.000058960 0.000002314 0.000019125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491400 RMS 0.000127116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479377 RMS 0.000120300 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= -2.29D-05 DEPred=-3.63D-05 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 4.2426D-01 2.4703D-01 Trust test= 6.31D-01 RLast= 8.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00223 0.00347 0.00616 0.00680 0.00724 Eigenvalues --- 0.00917 0.01105 0.01247 0.01480 0.01629 Eigenvalues --- 0.01629 0.01671 0.01702 0.01790 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02184 0.02211 0.02211 0.02218 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02269 0.02297 Eigenvalues --- 0.02303 0.02306 0.02316 0.02390 0.02507 Eigenvalues --- 0.02546 0.02585 0.02721 0.03814 0.04639 Eigenvalues --- 0.04824 0.05120 0.05491 0.05595 0.05678 Eigenvalues --- 0.05844 0.06428 0.07397 0.09254 0.12782 Eigenvalues --- 0.14269 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.16136 0.16946 Eigenvalues --- 0.17294 0.18531 0.19334 0.21576 0.22122 Eigenvalues --- 0.22484 0.22904 0.23256 0.23629 0.23850 Eigenvalues --- 0.24188 0.24276 0.24639 0.24805 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25391 Eigenvalues --- 0.26102 0.27297 0.27682 0.29062 0.29377 Eigenvalues --- 0.29640 0.31060 0.31808 0.32816 0.34551 Eigenvalues --- 0.34590 0.34663 0.34716 0.34883 0.35117 Eigenvalues --- 0.35247 0.35449 0.35507 0.35522 0.35623 Eigenvalues --- 0.35656 0.35692 0.35734 0.35890 0.35956 Eigenvalues --- 0.36117 0.39396 0.40398 0.42144 0.42695 Eigenvalues --- 0.43203 0.43272 0.44314 0.45952 0.46361 Eigenvalues --- 0.46914 0.47074 0.47669 0.47822 0.47947 Eigenvalues --- 0.48154 0.48561 0.48587 0.50001 0.51765 Eigenvalues --- 0.52616 0.53051 0.55060 0.56077 0.59596 Eigenvalues --- 0.61951 0.65799 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.48123175D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26397 0.15504 0.13272 0.44827 Iteration 1 RMS(Cart)= 0.01277328 RMS(Int)= 0.00005185 Iteration 2 RMS(Cart)= 0.00010295 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30387 -0.00006 0.00139 -0.00190 -0.00050 3.30337 R2 3.24485 0.00010 0.00133 -0.00155 -0.00022 3.24463 R3 2.56155 0.00007 0.00110 -0.00132 -0.00022 2.56134 R4 2.53418 -0.00016 -0.00211 0.00255 0.00044 2.53462 R5 2.65954 -0.00019 -0.00195 0.00205 0.00010 2.65964 R6 1.84432 0.00016 -0.00020 0.00032 0.00012 1.84443 R7 2.55712 -0.00010 -0.00047 0.00017 -0.00029 2.55682 R8 2.74281 0.00030 -0.00103 0.00150 0.00047 2.74328 R9 2.53404 0.00014 0.00144 -0.00155 -0.00011 2.53393 R10 2.44448 -0.00021 -0.00150 0.00170 0.00020 2.44468 R11 2.60831 -0.00029 -0.00078 0.00047 -0.00031 2.60800 R12 2.49408 0.00015 0.00039 -0.00030 0.00010 2.49418 R13 2.49505 -0.00026 -0.00202 0.00205 0.00003 2.49507 R14 2.55794 -0.00038 -0.00083 0.00063 -0.00020 2.55774 R15 2.18690 -0.00021 -0.00036 0.00035 -0.00001 2.18690 R16 2.94780 -0.00010 0.00070 -0.00176 -0.00106 2.94674 R17 2.92118 0.00020 0.00003 -0.00013 -0.00010 2.92108 R18 2.90094 -0.00017 -0.00028 0.00008 -0.00020 2.90074 R19 2.89471 -0.00020 -0.00024 -0.00006 -0.00030 2.89442 R20 2.84933 -0.00006 -0.00043 0.00025 -0.00018 2.84915 R21 2.06499 0.00026 0.00084 -0.00065 0.00019 2.06518 R22 2.06163 -0.00003 0.00010 -0.00008 0.00002 2.06165 R23 2.05694 -0.00007 0.00015 -0.00022 -0.00006 2.05687 R24 2.62945 0.00000 -0.00056 0.00076 0.00020 2.62965 R25 2.63430 -0.00021 -0.00024 -0.00002 -0.00027 2.63403 R26 2.05903 -0.00006 -0.00022 0.00027 0.00005 2.05908 R27 2.06272 0.00010 0.00017 -0.00011 0.00006 2.06278 R28 2.06374 0.00004 0.00011 -0.00005 0.00005 2.06380 R29 2.61093 0.00004 -0.00016 0.00029 0.00014 2.61107 R30 2.62545 0.00006 -0.00029 0.00046 0.00016 2.62561 R31 2.04568 0.00006 0.00017 -0.00013 0.00004 2.04572 R32 2.57946 0.00008 -0.00004 0.00022 0.00019 2.57965 R33 2.78649 -0.00006 -0.00013 -0.00003 -0.00015 2.78633 R34 2.61560 -0.00004 0.00028 -0.00047 -0.00018 2.61541 R35 2.04535 -0.00003 -0.00008 0.00003 -0.00005 2.04530 R36 2.61378 -0.00008 0.00020 -0.00039 -0.00019 2.61359 R37 2.04681 -0.00004 -0.00002 -0.00007 -0.00009 2.04672 R38 2.04200 0.00002 0.00022 -0.00028 -0.00006 2.04195 R39 2.03952 -0.00005 -0.00012 0.00003 -0.00009 2.03943 R40 2.64385 -0.00015 -0.00080 0.00082 0.00001 2.64386 R41 2.64297 -0.00032 -0.00044 -0.00001 -0.00045 2.64251 R42 2.04199 -0.00002 -0.00008 -0.00000 -0.00008 2.04191 R43 2.61424 0.00007 -0.00003 0.00017 0.00015 2.61439 R44 2.04825 0.00006 0.00044 -0.00048 -0.00004 2.04821 R45 2.61581 0.00016 0.00005 0.00020 0.00024 2.61605 R46 2.04593 0.00010 0.00034 -0.00022 0.00012 2.04605 R47 2.64245 -0.00020 -0.00048 0.00027 -0.00021 2.64224 R48 2.04808 0.00000 0.00014 -0.00019 -0.00005 2.04803 R49 2.64062 -0.00013 -0.00036 0.00026 -0.00010 2.64052 R50 2.04828 -0.00002 0.00015 -0.00025 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0.00007 3.14088 D116 0.00041 0.00000 0.00026 -0.00030 -0.00004 0.00037 D117 -0.00095 -0.00000 -0.00025 0.00024 -0.00001 -0.00096 D118 -3.14092 0.00000 -0.00012 0.00024 0.00012 -3.14081 D119 3.13659 -0.00000 -0.00032 0.00026 -0.00006 3.13653 D120 -0.00338 -0.00000 -0.00019 0.00025 0.00006 -0.00332 D121 0.00202 0.00000 0.00010 -0.00011 -0.00001 0.00202 D122 -3.14120 -0.00000 -0.00003 -0.00010 -0.00013 -3.14132 D123 -3.14075 0.00000 0.00025 -0.00015 0.00010 -3.14065 D124 -0.00078 0.00000 0.00012 -0.00014 -0.00002 -0.00081 Item Value Threshold Converged? Maximum Force 0.000479 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.095735 0.000006 NO RMS Displacement 0.012759 0.000004 NO Predicted change in Energy=-1.741655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738521 -1.754922 2.561380 2 9 0 -3.533452 -1.069336 1.753409 3 9 0 -7.021423 -1.074348 -1.362474 4 8 0 -0.866726 0.240412 -1.298668 5 7 0 -2.099484 2.037274 0.684143 6 7 0 1.538950 -1.032947 0.241952 7 7 0 -1.821773 2.728855 -0.445120 8 7 0 -3.469776 3.741833 0.705688 9 7 0 8.623528 1.011187 -1.628395 10 6 0 -1.549272 -0.227985 -0.160438 11 6 0 -0.891609 -1.581486 0.248314 12 6 0 -1.394337 0.803432 0.980426 13 6 0 -3.033446 -0.456820 -0.478406 14 6 0 -0.801280 -2.538596 -0.944061 15 6 0 0.471390 -1.407982 0.869040 16 6 0 -3.954713 -0.864515 0.481521 17 6 0 -3.527089 -0.268884 -1.768317 18 6 0 2.641959 -0.989763 1.070301 19 6 0 -5.294398 -1.079367 0.220310 20 6 0 -4.865031 -0.471608 -2.083414 21 6 0 -3.086270 2.654842 1.349630 22 6 0 2.394590 -1.346617 2.364495 23 6 0 -5.726081 -0.873382 -1.078428 24 6 0 3.937926 -0.569576 0.506424 25 6 0 -2.669938 3.738401 -0.386194 26 6 0 5.120136 -0.640475 1.251241 27 6 0 3.993646 -0.086554 -0.804679 28 6 0 6.325742 -0.234413 0.707526 29 6 0 5.195019 0.321148 -1.358686 30 6 0 6.368431 0.250089 -0.603366 31 6 0 7.616199 0.671193 -1.171303 32 1 0 -1.541685 -2.020582 1.009171 33 1 0 -0.334603 1.032447 1.101866 34 1 0 -1.789460 0.418033 1.918548 35 1 0 -0.139893 -2.127179 -1.706014 36 1 0 -1.786602 -2.703120 -1.384071 37 1 0 -0.404284 -3.503193 -0.620548 38 1 0 -1.039594 1.197882 -1.376174 39 1 0 -2.829682 0.037300 -2.537591 40 1 0 -5.972435 -1.395070 1.002630 41 1 0 -5.240763 -0.323853 -3.088428 42 1 0 -3.481517 2.286242 2.285313 43 1 0 3.078370 -1.386391 3.198509 44 1 0 -2.707233 4.495301 -1.156426 45 1 0 5.105932 -1.023503 2.265075 46 1 0 3.078597 -0.034968 -1.381149 47 1 0 7.236954 -0.293700 1.291251 48 1 0 5.229555 0.696083 -2.375034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.401431 0.000000 3 F 8.722186 4.677040 0.000000 4 O 4.632293 4.259348 6.293883 0.000000 5 N 5.095001 3.584776 6.172223 2.946175 0.000000 6 N 2.557670 5.292928 8.709528 3.127656 4.781212 7 N 5.974813 4.710586 6.507092 2.798751 1.353012 8 N 7.167123 4.924339 6.331437 4.801381 2.187163 9 N 9.347669 12.788954 15.785584 9.527210 11.017426 10 C 3.869602 2.882300 5.666186 1.407421 2.479405 11 C 2.835079 3.083333 6.358180 2.390206 3.839835 12 C 3.686959 2.946282 6.378036 2.406166 1.451683 13 C 5.015286 2.367738 4.131208 2.419430 2.905910 14 C 3.908100 4.110941 6.403848 2.802305 5.027422 15 C 1.748067 4.115283 7.825166 3.034257 4.302717 16 C 5.210094 1.355401 3.584558 3.731703 3.450118 17 C 6.256997 3.611554 3.608857 2.749088 3.656636 18 C 2.536112 6.213588 9.965265 4.408652 5.638560 19 C 6.506388 2.334829 2.342616 4.863475 4.487324 20 C 7.390588 4.105069 2.352249 4.136332 4.647807 21 C 5.961826 3.772600 6.061997 4.215368 1.340898 22 C 1.716987 5.965903 10.130436 5.154959 5.871201 23 C 7.471036 3.586826 1.341261 4.990228 4.973006 24 C 3.982974 7.591193 11.129012 5.196067 6.578569 25 C 7.105094 5.332719 6.561334 4.039815 2.089227 26 C 4.707123 8.678749 12.427277 6.566622 7.721066 27 C 4.970880 8.010423 11.073329 4.896340 6.622195 28 C 6.079948 9.949607 13.532820 7.482103 8.726141 29 C 6.287874 9.370421 12.295889 6.062579 7.767111 30 C 6.762512 10.263652 13.476594 7.268496 8.749702 31 C 8.192766 11.657534 14.742572 8.494810 9.985156 32 H 2.771148 2.329356 6.045461 3.300574 4.108891 33 H 3.324334 3.882607 7.431361 2.583223 2.073397 34 H 3.394945 2.298052 6.353404 3.351636 2.059565 35 H 4.372738 4.960130 6.970074 2.509921 5.186089 36 H 4.779321 3.945190 5.482400 3.085101 5.181385 37 H 3.806194 4.620717 7.087755 3.832529 5.939083 38 H 5.233074 4.599337 6.398867 0.976032 2.464317 39 H 6.476390 4.486939 4.493034 2.330103 3.861691 40 H 6.898994 2.572627 2.607098 5.834299 5.184803 41 H 8.349857 5.187875 2.590928 4.759604 5.447463 42 H 5.849439 3.397870 6.093509 4.885435 2.129729 43 H 2.452885 6.775325 11.086287 6.199587 6.697290 44 H 8.047396 6.333638 7.048099 4.638080 3.130327 45 H 4.438136 8.654644 12.658374 7.068974 7.986596 46 H 4.896706 7.390166 10.153377 3.955781 5.947448 47 H 6.780711 10.808185 14.524221 8.524236 9.642152 48 H 7.109500 9.846372 12.419588 6.207321 8.054326 6 7 8 9 10 6 N 0.000000 7 N 5.090941 0.000000 8 N 6.935481 2.250865 0.000000 9 N 7.607098 10.651518 12.615560 0.000000 10 C 3.216675 2.982985 4.494214 10.352599 0.000000 11 C 2.491697 4.463753 5.932440 10.039015 1.559347 12 C 3.538616 2.433544 3.607926 10.354068 1.545767 13 C 4.664509 3.408486 4.384192 11.805193 1.535006 14 C 3.024943 5.388542 7.020422 10.094369 2.551957 15 C 1.293667 4.909077 6.486915 8.862670 2.556422 16 C 5.501463 4.280234 4.637224 12.891166 2.569714 17 C 5.503611 3.693966 4.712730 12.218661 2.549257 18 C 1.380093 6.004126 7.737845 6.860461 4.434122 19 C 6.833540 5.196583 5.177722 14.194957 3.859507 20 C 6.836183 4.710454 5.242032 13.577443 3.840761 21 C 6.018255 2.196715 1.320336 12.193835 3.599077 22 C 2.309912 6.502393 7.939442 7.765441 4.814630 23 C 7.385766 5.349842 5.438215 14.483278 4.324925 24 C 2.457589 6.705163 8.573330 5.386199 5.538115 25 C 6.393361 1.319863 1.353498 11.684311 4.127841 26 C 3.741336 7.900641 9.658615 4.826391 6.829641 27 C 2.831365 6.471083 8.522935 4.829012 5.582023 28 C 4.875222 8.745945 10.571788 3.505406 7.922704 29 C 4.214553 7.474425 9.541561 3.507645 6.871885 30 C 5.068001 8.558549 10.521226 2.591413 7.944479 31 C 6.467947 9.686931 11.655503 1.157256 9.264784 32 H 3.324809 4.974993 6.084000 10.930688 2.140432 33 H 2.918133 2.735442 4.162576 9.364982 2.158129 34 H 3.999329 3.305732 3.916903 11.016486 2.190253 35 H 2.794715 5.291468 7.165872 9.308755 2.825260 36 H 4.061124 5.512641 6.981230 11.055614 2.771263 37 H 3.259169 6.393627 7.977878 10.143805 3.499956 38 H 3.774098 1.955133 4.087985 9.668216 1.941876 39 H 5.287366 3.555106 4.965092 11.530443 2.713058 40 H 7.558483 6.027498 5.721822 15.025130 4.720084 41 H 7.586748 5.291086 5.836224 14.004735 4.712687 42 H 6.355897 3.225821 2.148046 12.785734 4.004573 43 H 3.352009 7.363605 8.682802 7.732798 5.834338 44 H 7.109645 2.100078 2.148640 11.863724 4.964101 45 H 4.100789 8.331773 9.933926 5.627837 7.127952 46 H 2.449680 5.703375 7.842212 5.648171 4.790047 47 H 5.840785 9.706254 11.456984 3.485635 8.905587 48 H 4.843421 7.588014 9.718322 3.489386 7.191024 11 12 13 14 15 11 C 0.000000 12 C 2.544907 0.000000 13 C 2.525957 2.530436 0.000000 14 C 1.531659 3.901861 3.087587 0.000000 15 C 1.507704 2.895461 3.873525 2.487029 0.000000 16 C 3.154527 3.096204 1.391549 3.844344 4.476150 17 C 3.568681 3.640616 1.393870 3.641570 4.923519 18 C 3.675854 4.417614 5.907008 4.279303 2.219636 19 C 4.431417 4.396952 2.446972 4.865514 5.811467 20 C 4.738867 4.801933 2.435359 4.699430 6.170184 21 C 4.896519 2.535087 3.609286 6.119967 5.421665 22 C 3.915672 4.571030 6.191720 4.751940 2.436975 23 C 5.062981 5.080807 2.789952 5.200448 6.518211 24 C 4.941152 5.526558 7.041493 5.333011 3.584869 25 C 5.645019 3.479777 4.211949 6.572959 6.158637 26 C 6.167045 6.678066 8.337045 6.594345 4.727154 27 C 5.216256 5.745349 7.044400 5.387323 4.117499 28 C 7.356333 7.794306 9.436647 7.670165 5.973005 29 C 6.576435 7.008826 8.311905 6.656248 5.501393 30 C 7.535795 7.941986 9.429243 7.700493 6.300180 31 C 8.914745 9.264835 10.731610 9.011566 7.715845 32 H 1.092844 2.828001 2.623660 2.152128 2.108882 33 H 2.805610 1.090977 3.463947 4.141974 2.580606 34 H 2.755702 1.088451 2.838706 4.232338 3.089861 35 H 2.163853 4.168821 3.559462 1.089619 2.742593 36 H 2.173421 4.247426 2.724099 1.091576 3.442735 37 H 2.164571 4.700036 4.026548 1.092115 2.715803 38 H 3.222692 2.415574 2.742165 3.768923 3.756938 39 H 3.760034 3.876031 2.127420 3.645407 4.958936 40 H 5.139897 5.078670 3.422198 5.642527 6.445223 41 H 5.624111 5.711509 3.420839 5.404850 7.033177 42 H 5.080975 2.873635 3.919604 6.394653 5.592727 43 H 4.949995 5.451635 7.192920 5.791386 3.496175 44 H 6.495931 4.463153 5.008955 7.290642 7.003921 45 H 6.352099 6.873246 8.607978 6.891241 4.855483 46 H 4.561732 5.127093 6.192735 4.638172 3.707566 47 H 8.295761 8.706290 10.423024 8.639988 6.869698 48 H 7.038318 7.426074 8.555908 6.991552 6.131170 16 17 18 19 20 16 C 0.000000 17 C 2.366308 0.000000 18 C 6.624080 6.828952 0.000000 19 C 1.381719 2.781169 7.982248 0.000000 20 C 2.749899 1.389414 8.159001 2.420923 0.000000 21 C 3.727422 4.296986 6.795129 4.482801 4.972370 22 C 6.640156 7.301228 1.365091 7.986832 8.558716 23 C 2.360352 2.382631 8.640294 1.384016 1.383050 24 C 7.898187 7.809693 1.474463 9.250813 9.176541 25 C 4.856996 4.324731 7.259005 5.519649 5.042138 26 C 9.110190 9.166806 2.509204 10.474635 10.528628 27 C 8.089249 7.584412 2.481611 9.397023 8.958771 28 C 10.302226 10.159196 3.777885 11.661002 11.535987 29 C 9.407963 8.751634 3.759864 10.699651 10.117227 30 C 10.439666 9.977363 4.269073 11.767220 11.353504 31 C 11.788818 11.198796 5.703211 13.102845 12.566584 32 H 2.727199 3.837280 4.309200 3.948550 4.796669 33 H 4.133823 4.485909 3.598646 5.462277 5.738725 34 H 2.897981 4.133301 4.726404 4.172626 5.125065 35 H 4.575204 3.863967 4.091496 5.601568 5.020984 36 H 3.400237 3.017026 5.345249 4.185122 3.865935 37 H 4.558808 4.640048 4.296033 5.522245 5.588269 38 H 4.025225 2.914243 4.932024 5.083108 4.233362 39 H 3.345744 1.082547 6.634048 3.863649 2.146604 40 H 2.150406 3.863439 8.624190 1.082325 3.406288 41 H 3.832855 2.163883 8.937324 3.394323 1.083079 42 H 3.661263 4.791937 7.050208 4.344893 5.348422 43 H 7.557688 8.339681 2.208402 8.891973 9.582962 44 H 5.741664 4.872785 7.978603 6.298075 5.494141 45 H 9.235889 9.558596 2.738573 10.599578 10.891925 46 H 7.322919 6.621155 2.666813 8.588508 7.986554 47 H 11.235432 11.190452 4.652666 12.601547 12.564954 48 H 9.744032 8.830520 4.626885 10.983698 10.166081 21 22 23 24 25 21 C 0.000000 22 C 6.861592 0.000000 23 C 5.031146 8.833061 0.000000 24 C 7.774779 2.537342 9.797810 0.000000 25 C 2.088185 7.685905 5.575638 7.938469 0.000000 26 C 8.843862 3.027635 11.096037 1.399072 9.085208 27 C 7.891864 3.766749 9.755364 1.398358 7.694723 28 C 9.866410 4.408684 12.200178 2.419596 9.894530 29 C 9.020024 4.948325 10.989807 2.419155 8.630231 30 C 9.949291 5.210478 12.155867 2.794788 9.690593 31 C 11.172860 6.621074 13.431708 4.228944 10.762377 32 H 4.935711 4.217273 4.814905 5.690721 6.032071 33 H 3.203939 3.834406 6.119960 4.601687 3.871731 34 H 2.647394 4.562799 5.113374 5.981005 4.136655 35 H 6.394202 4.858181 5.759459 4.893834 6.522889 36 H 6.153862 5.777042 4.354406 6.395014 6.577935 37 H 6.999717 4.625473 5.953745 5.360127 7.591363 38 H 3.706970 5.679850 5.132441 5.607475 3.176841 39 H 4.693384 7.296484 3.368624 7.445457 4.283944 40 H 4.985193 8.477272 2.159549 9.957053 6.260020 41 H 5.762883 9.438168 2.139536 9.860611 5.514809 42 H 1.080551 6.908876 5.131866 8.146673 3.147122 43 H 7.599520 1.079221 9.801721 2.941657 8.494505 44 H 3.132296 8.517833 6.159732 8.519166 1.080531 45 H 9.026651 2.732336 11.337286 2.159431 9.495741 46 H 7.259326 4.027174 8.849685 2.141771 6.947942 47 H 10.736213 5.070402 13.190591 3.402301 10.826734 48 H 9.320021 5.888360 11.143176 3.401911 8.695583 26 27 28 29 30 26 C 0.000000 27 C 2.408862 0.000000 28 C 1.383473 2.783397 0.000000 29 C 2.782454 1.384356 2.420003 0.000000 30 C 2.406431 2.406961 1.398214 1.397303 0.000000 31 C 3.717462 3.719070 2.452631 2.453519 1.434157 32 H 6.807581 6.137622 8.073276 7.514893 8.386069 33 H 5.707465 4.860125 6.791217 6.094011 6.960643 34 H 7.021984 6.412090 8.230964 7.715737 8.540459 35 H 6.214785 4.697095 7.156268 5.880155 7.016090 36 H 7.674791 6.371294 8.733809 7.608540 8.708359 37 H 6.497536 5.572173 7.598813 6.820750 7.743197 38 H 6.944432 5.225886 7.787261 6.295979 7.508287 39 H 8.832567 7.041032 9.717325 8.115800 9.401691 40 H 11.120988 10.212804 12.356350 11.542671 12.553197 41 H 11.237491 9.515573 12.173795 10.597810 11.886056 42 H 9.144584 8.429489 10.248192 9.613667 10.464792 43 H 2.918399 4.307298 4.251761 5.306969 5.287421 44 H 9.666477 8.125202 10.365285 8.939242 10.034708 45 H 1.083868 3.396828 2.129920 3.866221 3.382882 46 H 3.385853 1.082725 3.866044 2.146291 3.392523 47 H 2.145407 3.867154 1.083770 3.401428 2.153976 48 H 3.866295 2.146161 3.401415 1.083850 2.152849 31 32 33 34 35 31 C 0.000000 32 H 9.791167 0.000000 33 H 8.277261 3.284300 0.000000 34 H 9.903418 2.614422 1.777944 0.000000 35 H 8.262794 3.057551 4.231470 4.726164 0.000000 36 H 9.992193 2.500690 4.716211 4.544106 1.773981 37 H 9.058531 2.479475 4.852174 4.872549 1.772444 38 H 8.674221 4.037385 2.581679 3.467803 3.460388 39 H 10.553909 4.298062 4.523426 4.591752 3.551261 40 H 13.915689 4.474691 6.139043 4.650110 6.472348 41 H 13.037137 5.775152 6.593066 6.126311 5.584078 42 H 11.735241 4.892874 3.588262 2.547111 6.824620 43 H 6.627277 5.151729 4.679217 5.346964 5.912726 44 H 11.008963 6.964557 4.766615 5.188630 7.123940 45 H 4.580625 6.838294 5.931223 7.052981 6.671306 46 H 4.597014 5.568060 4.353696 5.898405 3.852474 47 H 2.671894 8.951324 7.689149 9.076135 8.170870 48 H 2.673136 8.042562 6.569766 8.232784 6.103226 36 37 38 39 40 36 H 0.000000 37 H 1.770279 0.000000 38 H 3.971888 4.803612 0.000000 39 H 3.150956 4.700287 2.429044 0.000000 40 H 4.992849 6.171158 6.059293 4.945882 0.000000 41 H 4.527358 6.292071 4.785114 2.499433 4.291807 42 H 6.421125 7.171537 4.533653 5.361253 4.626230 43 H 6.811885 5.585242 6.675613 8.356723 9.313380 44 H 7.260624 8.340663 3.701660 4.668660 7.072450 45 H 7.977744 6.696130 7.480690 9.336213 11.156256 46 H 5.548802 4.973687 4.298771 6.020825 9.457984 47 H 9.715309 8.505548 8.822767 10.775285 13.258367 48 H 7.858947 7.242395 6.368025 8.087751 11.885543 41 42 43 44 45 41 H 0.000000 42 H 6.227731 0.000000 43 H 10.481533 7.573261 0.000000 44 H 5.777167 4.162335 9.329146 0.000000 45 H 11.670629 9.203212 2.261414 10.159203 0.000000 46 H 8.497646 7.865498 4.774894 7.351848 4.287451 47 H 13.224066 11.069322 4.703767 11.305420 2.454017 48 H 10.544039 10.006509 6.326822 8.883224 4.950037 46 47 48 46 H 0.000000 47 H 4.949809 0.000000 48 H 2.479691 4.295459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759995 0.0628584 0.0596638 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2262501900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000686 -0.001237 -0.000201 Rot= 1.000000 -0.000029 0.000073 -0.000004 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1329 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2837 2641. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76909282 A.U. after 9 cycles NFock= 9 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 -0.000125154 -0.000032070 0.000000194 2 9 0.000189256 0.000161499 0.000097115 3 9 0.000302097 0.000057196 0.000086939 4 8 -0.000044862 0.000389529 0.000101335 5 7 0.000008866 -0.000336970 -0.000019650 6 7 -0.000120433 -0.000145632 0.000257031 7 7 0.000029503 0.000067320 0.000259431 8 7 0.000361134 -0.000452272 -0.000117949 9 7 -0.000186822 -0.000061789 0.000083851 10 6 0.000157479 0.000022312 -0.000088954 11 6 0.000108351 -0.000120280 -0.000078653 12 6 -0.000309796 0.000228680 -0.000070723 13 6 0.000032959 -0.000116756 -0.000059423 14 6 0.000016463 -0.000018213 -0.000079239 15 6 0.000183291 -0.000051031 -0.000116882 16 6 -0.000019306 -0.000008288 -0.000089690 17 6 -0.000027959 0.000009769 -0.000008454 18 6 -0.000007220 0.000152772 -0.000031197 19 6 0.000112083 0.000030507 -0.000008137 20 6 0.000073384 -0.000032324 0.000100322 21 6 -0.000002158 0.000327237 0.000126230 22 6 0.000078535 -0.000024889 0.000001400 23 6 -0.000441324 -0.000061501 -0.000187785 24 6 0.000120408 -0.000026656 0.000011308 25 6 -0.000168466 0.000297309 -0.000255040 26 6 -0.000026793 0.000084814 -0.000188896 27 6 -0.000033410 0.000016127 -0.000044553 28 6 -0.000238690 -0.000021475 -0.000060158 29 6 0.000024821 -0.000101177 0.000304443 30 6 0.000061119 0.000034834 -0.000078716 31 6 0.000299805 0.000098882 -0.000112802 32 1 0.000041122 -0.000041829 0.000066292 33 1 0.000005687 -0.000100805 -0.000025087 34 1 -0.000164169 -0.000101493 0.000089936 35 1 -0.000045059 0.000061798 0.000123003 36 1 -0.000099934 0.000033756 -0.000027672 37 1 -0.000024276 -0.000033459 0.000022907 38 1 -0.000120241 -0.000134001 -0.000074888 39 1 0.000079070 -0.000014169 0.000055455 40 1 -0.000001096 0.000001440 -0.000027100 41 1 -0.000035013 -0.000008343 0.000027930 42 1 -0.000058089 -0.000027649 0.000040480 43 1 0.000035003 -0.000001253 -0.000047306 44 1 -0.000008543 0.000043574 -0.000012877 45 1 -0.000032018 -0.000041336 0.000069171 46 1 -0.000089595 -0.000045461 0.000050224 47 1 0.000056155 0.000025780 -0.000047927 48 1 0.000053836 0.000015989 -0.000015242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452272 RMS 0.000131268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379906 RMS 0.000099100 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= -2.50D-06 DEPred=-1.74D-05 R= 1.43D-01 Trust test= 1.43D-01 RLast= 5.76D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00333 0.00383 0.00675 0.00681 0.00780 Eigenvalues --- 0.00983 0.01105 0.01245 0.01515 0.01629 Eigenvalues --- 0.01629 0.01666 0.01707 0.01796 0.01815 Eigenvalues --- 0.02014 0.02118 0.02124 0.02174 0.02180 Eigenvalues --- 0.02199 0.02211 0.02211 0.02218 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02305 0.02316 0.02351 0.02426 0.02512 Eigenvalues --- 0.02568 0.02588 0.02914 0.03850 0.04776 Eigenvalues --- 0.04824 0.05114 0.05484 0.05601 0.05677 Eigenvalues --- 0.05843 0.06634 0.07417 0.09354 0.12817 Eigenvalues --- 0.14172 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16063 0.16194 0.16942 Eigenvalues --- 0.17417 0.18808 0.19254 0.21882 0.22238 Eigenvalues --- 0.22458 0.22906 0.23188 0.23634 0.23926 Eigenvalues --- 0.24105 0.24291 0.24737 0.24812 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25116 0.25775 Eigenvalues --- 0.26322 0.27424 0.28055 0.29196 0.29538 Eigenvalues --- 0.29685 0.31153 0.31864 0.32925 0.34551 Eigenvalues --- 0.34578 0.34672 0.34731 0.34956 0.35222 Eigenvalues --- 0.35284 0.35470 0.35506 0.35522 0.35623 Eigenvalues --- 0.35654 0.35687 0.35731 0.35907 0.35972 Eigenvalues --- 0.36110 0.39386 0.40399 0.42143 0.42695 Eigenvalues --- 0.43253 0.43332 0.44334 0.45956 0.46316 Eigenvalues --- 0.46744 0.47083 0.47587 0.47743 0.47980 Eigenvalues --- 0.48256 0.48503 0.48602 0.49858 0.51909 Eigenvalues --- 0.52616 0.53051 0.54894 0.56292 0.59426 Eigenvalues --- 0.61915 0.65886 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.23629555D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33775 0.44059 0.24269 0.05291 -0.07394 Iteration 1 RMS(Cart)= 0.01275567 RMS(Int)= 0.00003415 Iteration 2 RMS(Cart)= 0.00006588 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 3.30337 0.00001 0.00029 -0.00012 0.00016 3.30353 R2 3.24463 0.00018 0.00007 0.00033 0.00039 3.24503 R3 2.56134 0.00013 0.00006 0.00017 0.00023 2.56157 R4 2.53462 -0.00032 -0.00016 -0.00032 -0.00048 2.53414 R5 2.65964 -0.00002 0.00023 -0.00054 -0.00031 2.65933 R6 1.84443 -0.00010 -0.00003 -0.00002 -0.00005 1.84438 R7 2.55682 0.00010 0.00049 -0.00050 -0.00001 2.55681 R8 2.74328 -0.00015 -0.00019 0.00003 -0.00016 2.74312 R9 2.53393 0.00001 -0.00014 0.00036 0.00022 2.53415 R10 2.44468 -0.00025 0.00001 -0.00036 -0.00035 2.44433 R11 2.60800 -0.00011 0.00047 -0.00071 -0.00024 2.60775 R12 2.49418 0.00002 -0.00016 0.00026 0.00009 2.49427 R13 2.49507 -0.00013 0.00035 -0.00073 -0.00038 2.49469 R14 2.55774 -0.00013 0.00029 -0.00056 -0.00027 2.55747 R15 2.18690 -0.00021 0.00005 -0.00017 -0.00012 2.18678 R16 2.94674 0.00025 0.00120 -0.00085 0.00035 2.94708 R17 2.92108 -0.00006 0.00034 -0.00033 0.00001 2.92109 R18 2.90074 -0.00026 0.00018 -0.00055 -0.00037 2.90037 R19 2.89442 -0.00007 0.00028 -0.00046 -0.00017 2.89424 R20 2.84915 0.00005 0.00032 -0.00034 -0.00003 2.84912 R21 2.06518 0.00004 -0.00025 0.00047 0.00022 2.06539 R22 2.06165 -0.00002 -0.00008 0.00006 -0.00001 2.06164 R23 2.05687 0.00017 -0.00001 0.00018 0.00016 2.05704 R24 2.62965 -0.00025 -0.00013 -0.00011 -0.00024 2.62940 R25 2.63403 -0.00012 0.00030 -0.00047 -0.00017 2.63387 R26 2.05908 -0.00009 -0.00007 -0.00006 -0.00013 2.05895 R27 2.06278 0.00010 -0.00004 0.00018 0.00014 2.06292 R28 2.06380 0.00003 -0.00007 0.00012 0.00005 2.06385 R29 2.61107 -0.00003 -0.00012 0.00009 -0.00004 2.61104 R30 2.62561 0.00002 -0.00012 0.00011 -0.00000 2.62561 R31 2.04572 0.00001 -0.00005 0.00009 0.00004 2.04576 R32 2.57965 -0.00002 -0.00020 0.00021 0.00001 2.57966 R33 2.78633 0.00001 0.00020 -0.00022 -0.00003 2.78631 R34 2.61541 0.00006 0.00016 -0.00009 0.00007 2.61548 R35 2.04530 -0.00002 0.00007 -0.00010 -0.00004 2.04526 R36 2.61359 0.00001 0.00017 -0.00015 0.00002 2.61361 R37 2.04672 -0.00001 0.00009 -0.00012 -0.00003 2.04669 R38 2.04195 0.00006 0.00004 0.00005 0.00009 2.04204 R39 2.03943 -0.00001 0.00012 -0.00016 -0.00004 2.03939 R40 2.64386 -0.00014 0.00009 -0.00033 -0.00024 2.64363 R41 2.64251 -0.00010 0.00055 -0.00075 -0.00020 2.64231 R42 2.04191 0.00004 0.00012 -0.00010 0.00002 2.04193 R43 2.61439 -0.00002 -0.00016 0.00016 -0.00000 2.61438 R44 2.04821 0.00008 -0.00001 0.00016 0.00015 2.04836 R45 2.61605 0.00005 -0.00026 0.00033 0.00007 2.61613 R46 2.04605 0.00005 -0.00018 0.00030 0.00011 2.04617 R47 2.64224 -0.00009 0.00029 -0.00046 -0.00017 2.64207 R48 2.04803 0.00002 0.00004 -0.00000 0.00004 2.04807 R49 2.64052 -0.00010 0.00015 -0.00030 -0.00014 2.64038 R50 2.04818 0.00002 0.00008 -0.00005 0.00003 2.04821 R51 2.71016 0.00012 -0.00026 0.00048 0.00022 2.71038 A1 1.55998 -0.00003 0.00035 -0.00053 -0.00018 1.55980 A2 1.88053 -0.00002 0.00066 -0.00041 0.00024 1.88077 A3 2.10027 -0.00017 -0.00004 0.00004 -0.00000 2.10027 A4 1.90695 -0.00009 -0.00004 -0.00028 -0.00032 1.90664 A5 2.27526 0.00026 0.00009 0.00027 0.00036 2.27562 A6 1.95807 0.00018 0.00036 -0.00005 0.00031 1.95838 A7 1.79446 0.00019 0.00115 -0.00087 0.00029 1.79475 A8 1.79231 0.00036 0.00166 -0.00133 0.00033 1.79264 A9 1.87164 0.00006 0.00103 -0.00069 0.00034 1.87198 A10 1.90310 -0.00005 0.00055 -0.00032 0.00023 1.90332 A11 1.92943 0.00005 -0.00015 0.00009 -0.00006 1.92936 A12 1.92136 0.00021 -0.00009 0.00081 0.00072 1.92208 A13 1.90995 -0.00015 -0.00045 -0.00049 -0.00094 1.90901 A14 1.92759 -0.00012 -0.00083 0.00058 -0.00024 1.92734 A15 1.94250 -0.00025 0.00029 -0.00118 -0.00089 1.94161 A16 1.97068 0.00017 0.00077 -0.00039 0.00038 1.97106 A17 1.85498 0.00006 -0.00044 0.00071 0.00026 1.85524 A18 1.91676 0.00005 0.00022 -0.00028 -0.00006 1.91670 A19 1.90287 0.00003 -0.00058 0.00069 0.00011 1.90298 A20 1.87272 -0.00006 -0.00037 0.00060 0.00024 1.87296 A21 1.94744 0.00002 0.00021 0.00010 0.00031 1.94775 A22 1.89245 -0.00005 -0.00048 0.00051 0.00003 1.89248 A23 1.87604 0.00011 0.00022 -0.00001 0.00021 1.87625 A24 1.89609 -0.00005 0.00021 -0.00078 -0.00058 1.89551 A25 1.94279 -0.00007 -0.00012 -0.00010 -0.00023 1.94257 A26 1.90817 0.00004 -0.00005 0.00032 0.00027 1.90844 A27 2.14231 -0.00038 -0.00037 0.00011 -0.00026 2.14205 A28 2.11066 0.00025 0.00037 -0.00026 0.00011 2.11077 A29 2.03020 0.00013 0.00001 0.00014 0.00015 2.03035 A30 1.92222 -0.00016 0.00016 -0.00098 -0.00082 1.92140 A31 1.93345 -0.00004 0.00003 -0.00015 -0.00012 1.93332 A32 1.92064 0.00003 -0.00008 0.00030 0.00023 1.92087 A33 1.89963 0.00007 -0.00001 0.00019 0.00018 1.89980 A34 1.89652 0.00008 0.00004 0.00032 0.00036 1.89688 A35 1.89063 0.00002 -0.00015 0.00036 0.00021 1.89084 A36 1.98309 -0.00004 -0.00052 0.00051 -0.00001 1.98308 A37 2.11051 0.00017 0.00028 0.00010 0.00038 2.11088 A38 2.18929 -0.00013 0.00020 -0.00055 -0.00035 2.18894 A39 2.07811 -0.00024 -0.00020 -0.00009 -0.00029 2.07782 A40 2.04345 0.00025 0.00011 0.00022 0.00033 2.04378 A41 2.16163 -0.00001 0.00009 -0.00013 -0.00004 2.16159 A42 2.13085 -0.00008 -0.00005 -0.00010 -0.00015 2.13070 A43 2.05736 -0.00006 -0.00001 -0.00048 -0.00049 2.05688 A44 2.09494 0.00014 0.00006 0.00058 0.00063 2.09558 A45 1.99987 -0.00007 -0.00006 -0.00010 -0.00016 1.99971 A46 2.07357 -0.00009 0.00061 -0.00100 -0.00039 2.07317 A47 2.20973 0.00016 -0.00054 0.00110 0.00056 2.21028 A48 2.04505 0.00000 -0.00004 0.00015 0.00011 2.04515 A49 2.11311 0.00002 0.00001 0.00006 0.00007 2.11317 A50 2.12503 -0.00002 0.00003 -0.00020 -0.00017 2.12486 A51 2.06815 0.00004 -0.00001 0.00020 0.00019 2.06834 A52 2.12303 0.00003 0.00006 0.00009 0.00015 2.12318 A53 2.09200 -0.00006 -0.00005 -0.00029 -0.00034 2.09166 A54 1.92930 -0.00014 -0.00100 0.00104 0.00003 1.92933 A55 2.14342 0.00009 0.00007 0.00001 0.00008 2.14350 A56 2.21045 0.00005 0.00093 -0.00104 -0.00010 2.21034 A57 1.92374 -0.00004 -0.00012 0.00017 0.00005 1.92378 A58 2.11032 0.00008 0.00024 -0.00004 0.00020 2.11052 A59 2.24911 -0.00003 -0.00012 -0.00013 -0.00025 2.24886 A60 2.06878 0.00002 0.00006 0.00001 0.00007 2.06885 A61 2.08392 0.00006 -0.00006 0.00024 0.00019 2.08410 A62 2.13048 -0.00008 -0.00000 -0.00026 -0.00026 2.13023 A63 2.12312 0.00011 -0.00069 0.00112 0.00043 2.12355 A64 2.08521 -0.00010 0.00051 -0.00089 -0.00038 2.08483 A65 2.07485 -0.00002 0.00019 -0.00023 -0.00004 2.07481 A66 2.00171 -0.00032 -0.00177 0.00144 -0.00033 2.00138 A67 2.12486 0.00018 0.00075 -0.00048 0.00027 2.12513 A68 2.15660 0.00014 0.00102 -0.00096 0.00006 2.15667 A69 2.10861 0.00002 -0.00011 0.00016 0.00004 2.10866 A70 2.09995 -0.00004 0.00006 -0.00024 -0.00018 2.09977 A71 2.07460 0.00002 0.00005 0.00008 0.00013 2.07473 A72 2.10776 -0.00006 -0.00002 -0.00018 -0.00019 2.10757 A73 2.07371 -0.00008 0.00022 -0.00067 -0.00045 2.07327 A74 2.10171 0.00013 -0.00020 0.00084 0.00064 2.10235 A75 2.09067 0.00009 -0.00018 0.00043 0.00026 2.09093 A76 2.10012 0.00003 -0.00015 0.00040 0.00026 2.10038 A77 2.09238 -0.00012 0.00033 -0.00084 -0.00051 2.09187 A78 2.09147 0.00013 -0.00030 0.00075 0.00044 2.09192 A79 2.09994 -0.00001 0.00002 0.00004 0.00006 2.10000 A80 2.09177 -0.00012 0.00028 -0.00079 -0.00050 2.09126 A81 2.09299 -0.00016 0.00042 -0.00093 -0.00051 2.09248 A82 2.09392 0.00005 -0.00020 0.00036 0.00017 2.09408 A83 2.09628 0.00011 -0.00023 0.00057 0.00034 2.09662 A84 3.14056 0.00000 0.00007 -0.00014 -0.00007 3.14049 A85 3.14105 0.00000 0.00005 -0.00009 -0.00005 3.14100 D1 0.00636 0.00000 0.00012 -0.00014 -0.00002 0.00634 D2 3.12330 0.00001 -0.00157 0.00223 0.00066 3.12396 D3 -0.00517 0.00001 0.00037 -0.00008 0.00029 -0.00488 D4 3.13050 0.00001 0.00040 -0.00023 0.00017 3.13068 D5 -2.79867 -0.00022 -0.00081 -0.00063 -0.00144 -2.80011 D6 -0.71870 0.00004 -0.00003 -0.00024 -0.00027 -0.71896 D7 1.40357 -0.00011 -0.00079 0.00033 -0.00046 1.40311 D8 3.10854 -0.00002 -0.00050 0.00002 -0.00048 3.10807 D9 0.00311 -0.00008 -0.00090 -0.00068 -0.00158 0.00153 D10 -0.99033 -0.00001 -0.00353 0.00245 -0.00108 -0.99141 D11 1.09721 -0.00010 -0.00346 0.00187 -0.00159 1.09562 D12 -3.12498 -0.00001 -0.00365 0.00251 -0.00114 -3.12611 D13 2.10645 0.00005 -0.00304 0.00330 0.00026 2.10672 D14 -2.08919 -0.00004 -0.00297 0.00272 -0.00024 -2.08943 D15 -0.02819 0.00005 -0.00316 0.00337 0.00021 -0.02798 D16 -0.00781 0.00008 0.00087 0.00069 0.00156 -0.00625 D17 3.14085 0.00001 0.00063 -0.00039 0.00024 3.14109 D18 -3.10844 0.00003 0.00042 -0.00010 0.00032 -3.10811 D19 0.04022 -0.00004 0.00018 -0.00118 -0.00100 0.03922 D20 -0.00565 -0.00002 -0.00058 0.00033 -0.00025 -0.00590 D21 -3.12127 -0.00003 0.00120 -0.00218 -0.00099 -3.12226 D22 0.00154 0.00003 0.00090 -0.00040 0.00049 0.00203 D23 -3.13352 0.00001 0.00009 0.00000 0.00010 -3.13342 D24 0.00251 0.00005 0.00067 0.00047 0.00114 0.00365 D25 3.14110 0.00001 0.00039 -0.00018 0.00021 3.14131 D26 0.00867 -0.00005 -0.00042 -0.00038 -0.00080 0.00787 D27 -3.14033 0.00003 -0.00017 0.00076 0.00059 -3.13974 D28 -0.00702 -0.00000 -0.00018 -0.00007 -0.00025 -0.00726 D29 3.13764 0.00003 0.00011 0.00059 0.00070 3.13834 D30 -0.89323 -0.00005 -0.00862 -0.00062 -0.00924 -0.90247 D31 1.27182 -0.00005 -0.00752 -0.00219 -0.00971 1.26211 D32 -2.96284 0.00001 -0.00782 -0.00123 -0.00905 -2.97188 D33 -2.96142 -0.00014 -0.00983 -0.00027 -0.01010 -2.97152 D34 -0.79637 -0.00014 -0.00873 -0.00184 -0.01057 -0.80694 D35 1.25216 -0.00008 -0.00903 -0.00088 -0.00991 1.24225 D36 1.20019 -0.00003 -0.00846 -0.00119 -0.00965 1.19054 D37 -2.91795 -0.00003 -0.00736 -0.00276 -0.01012 -2.92807 D38 -0.86942 0.00003 -0.00766 -0.00180 -0.00946 -0.87888 D39 1.18308 -0.00024 -0.00815 0.00006 -0.00809 1.17499 D40 -0.90231 -0.00015 -0.00782 -0.00012 -0.00794 -0.91025 D41 -3.00430 -0.00013 -0.00781 0.00005 -0.00776 -3.01206 D42 -3.05134 -0.00007 -0.00663 -0.00050 -0.00713 -3.05848 D43 1.14645 0.00001 -0.00630 -0.00068 -0.00698 1.13947 D44 -0.95554 0.00003 -0.00629 -0.00051 -0.00681 -0.96235 D45 -0.94031 -0.00020 -0.00779 -0.00021 -0.00800 -0.94831 D46 -3.02569 -0.00012 -0.00746 -0.00039 -0.00785 -3.03355 D47 1.15550 -0.00010 -0.00745 -0.00022 -0.00768 1.14783 D48 -3.09201 0.00016 0.00740 -0.00080 0.00660 -3.08542 D49 0.05579 0.00014 0.00582 0.00126 0.00709 0.06288 D50 1.13356 0.00015 0.00651 0.00029 0.00680 1.14036 D51 -2.00182 0.00013 0.00493 0.00236 0.00729 -1.99453 D52 -0.98426 0.00006 0.00744 -0.00076 0.00667 -0.97759 D53 2.16354 0.00004 0.00587 0.00130 0.00717 2.17071 D54 1.12134 0.00004 0.00173 -0.00050 0.00123 1.12257 D55 -0.98116 0.00007 0.00162 0.00001 0.00163 -0.97953 D56 -3.07141 0.00005 0.00183 -0.00053 0.00130 -3.07011 D57 -1.07394 -0.00004 0.00035 0.00107 0.00142 -1.07252 D58 3.10675 -0.00000 0.00024 0.00158 0.00182 3.10856 D59 1.01650 -0.00002 0.00045 0.00103 0.00149 1.01799 D60 -3.12121 -0.00001 0.00101 0.00009 0.00110 -3.12011 D61 1.05947 0.00002 0.00089 0.00061 0.00150 1.06097 D62 -1.03078 0.00000 0.00111 0.00006 0.00117 -1.02961 D63 1.94717 0.00011 0.00099 0.00006 0.00105 1.94822 D64 -1.22215 0.00012 -0.00092 0.00274 0.00183 -1.22032 D65 -2.15689 -0.00005 0.00211 -0.00199 0.00013 -2.15676 D66 0.95697 -0.00005 0.00021 0.00070 0.00090 0.95788 D67 -0.09088 -0.00003 0.00133 -0.00097 0.00036 -0.09052 D68 3.02298 -0.00002 -0.00058 0.00172 0.00114 3.02412 D69 0.00118 0.00008 0.00065 0.00015 0.00080 0.00198 D70 -3.13962 -0.00000 -0.00052 0.00087 0.00035 -3.13926 D71 3.13683 0.00010 0.00215 -0.00182 0.00033 3.13716 D72 -0.00397 0.00002 0.00099 -0.00110 -0.00012 -0.00408 D73 3.13933 -0.00001 0.00033 -0.00083 -0.00051 3.13882 D74 0.00620 0.00001 0.00035 -0.00067 -0.00032 0.00588 D75 0.00357 -0.00003 -0.00115 0.00110 -0.00004 0.00352 D76 -3.12956 -0.00000 -0.00112 0.00126 0.00014 -3.12942 D77 -3.13938 -0.00008 -0.00133 0.00105 -0.00028 -3.13966 D78 0.00248 -0.00006 -0.00099 0.00074 -0.00025 0.00223 D79 0.00143 0.00000 -0.00018 0.00034 0.00016 0.00159 D80 -3.13989 0.00002 0.00016 0.00003 0.00019 -3.13970 D81 -0.00074 0.00002 0.00052 -0.00037 0.00015 -0.00059 D82 -3.14109 0.00001 0.00030 -0.00034 -0.00003 -3.14112 D83 3.13221 -0.00001 0.00049 -0.00054 -0.00005 3.13216 D84 -0.00814 -0.00002 0.00028 -0.00050 -0.00023 -0.00836 D85 0.00328 -0.00003 -0.00079 0.00029 -0.00050 0.00278 D86 -3.13180 -0.00002 -0.00082 0.00045 -0.00037 -3.13217 D87 3.13773 -0.00000 0.00010 -0.00017 -0.00007 3.13766 D88 0.00266 0.00000 0.00006 -0.00001 0.00006 0.00271 D89 -3.02030 0.00000 0.00082 -0.00085 -0.00003 -3.02033 D90 0.12188 0.00001 0.00100 -0.00092 0.00008 0.12197 D91 0.12870 -0.00002 -0.00009 -0.00038 -0.00047 0.12823 D92 -3.01230 -0.00002 0.00009 -0.00046 -0.00036 -3.01266 D93 3.14130 0.00001 0.00025 -0.00018 0.00007 3.14137 D94 0.00170 -0.00001 -0.00052 0.00048 -0.00004 0.00166 D95 -0.00057 -0.00001 -0.00009 0.00013 0.00004 -0.00053 D96 -3.14017 -0.00003 -0.00086 0.00079 -0.00007 -3.14024 D97 3.14157 -0.00002 -0.00042 0.00020 -0.00022 3.14135 D98 -0.00203 0.00000 0.00036 -0.00046 -0.00011 -0.00214 D99 -0.00124 -0.00001 -0.00021 0.00017 -0.00004 -0.00128 D100 3.13834 0.00001 0.00057 -0.00049 0.00007 3.13841 D101 -3.13513 0.00001 0.00009 0.00007 0.00016 -3.13497 D102 0.01485 0.00001 -0.00002 0.00030 0.00028 0.01513 D103 0.00587 0.00000 -0.00009 0.00014 0.00005 0.00593 D104 -3.12733 0.00000 -0.00020 0.00037 0.00017 -3.12716 D105 3.13622 -0.00001 -0.00006 -0.00014 -0.00020 3.13602 D106 -0.00379 -0.00001 -0.00000 -0.00027 -0.00028 -0.00406 D107 -0.00480 -0.00000 0.00012 -0.00022 -0.00010 -0.00489 D108 3.13838 -0.00001 0.00017 -0.00035 -0.00017 3.13821 D109 -0.00303 0.00000 0.00001 0.00002 0.00004 -0.00300 D110 -3.14050 0.00000 -0.00007 0.00010 0.00003 -3.14047 D111 3.13029 -0.00000 0.00013 -0.00021 -0.00008 3.13021 D112 -0.00718 -0.00000 0.00004 -0.00013 -0.00008 -0.00726 D113 0.00090 0.00000 -0.00007 0.00013 0.00005 0.00096 D114 -3.13961 0.00000 0.00006 -0.00005 0.00001 -3.13960 D115 3.14088 0.00000 -0.00013 0.00026 0.00013 3.14102 D116 0.00037 0.00000 0.00001 0.00008 0.00009 0.00046 D117 -0.00096 -0.00000 0.00004 -0.00011 -0.00008 -0.00104 D118 -3.14081 -0.00000 -0.00013 0.00007 -0.00006 -3.14086 D119 3.13653 -0.00000 0.00012 -0.00019 -0.00007 3.13645 D120 -0.00332 -0.00000 -0.00005 -0.00001 -0.00006 -0.00337 D121 0.00202 0.00000 -0.00001 0.00004 0.00003 0.00205 D122 -3.14132 0.00000 0.00016 -0.00015 0.00001 -3.14131 D123 -3.14065 0.00000 -0.00014 0.00022 0.00008 -3.14057 D124 -0.00081 0.00000 0.00002 0.00004 0.00006 -0.00075 Item Value Threshold Converged? Maximum Force 0.000380 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.052636 0.000006 NO RMS Displacement 0.012767 0.000004 NO Predicted change in Energy=-1.112202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743386 -1.755927 2.567804 2 9 0 -3.546149 -1.062167 1.752505 3 9 0 -7.011569 -1.083770 -1.388653 4 8 0 -0.861337 0.247232 -1.282094 5 7 0 -2.102413 2.038977 0.693986 6 7 0 1.537863 -1.033417 0.246582 7 7 0 -1.808164 2.733147 -0.429478 8 7 0 -3.466915 3.748230 0.703270 9 7 0 8.615245 1.012593 -1.646896 10 6 0 -1.549840 -0.226231 -0.149764 11 6 0 -0.892647 -1.580280 0.258628 12 6 0 -1.405083 0.802014 0.995299 13 6 0 -3.031201 -0.457646 -0.477867 14 6 0 -0.806036 -2.537197 -0.934059 15 6 0 0.471971 -1.408338 0.876190 16 6 0 -3.958766 -0.863085 0.476749 17 6 0 -3.515492 -0.275121 -1.771998 18 6 0 2.643075 -0.990360 1.071779 19 6 0 -5.296213 -1.080667 0.206582 20 6 0 -4.850808 -0.480963 -2.096072 21 6 0 -3.094753 2.658780 1.349295 22 6 0 2.399203 -1.347898 2.366453 23 6 0 -5.718813 -0.880148 -1.096034 24 6 0 3.937202 -0.570034 0.503835 25 6 0 -2.654072 3.745094 -0.378789 26 6 0 5.121962 -0.640623 1.244384 27 6 0 3.988187 -0.086947 -0.807324 28 6 0 6.325529 -0.234133 0.696493 29 6 0 5.187638 0.321185 -1.365261 30 6 0 6.363820 0.250584 -0.614359 31 6 0 7.609611 0.672205 -1.186530 32 1 0 -1.541731 -2.018661 1.020907 33 1 0 -0.345993 1.026936 1.129296 34 1 0 -1.812402 0.415386 1.927781 35 1 0 -0.144748 -2.126284 -1.696272 36 1 0 -1.792387 -2.699122 -1.372910 37 1 0 -0.410707 -3.502855 -0.611575 38 1 0 -1.036260 1.204409 -1.358230 39 1 0 -2.812389 0.029102 -2.536885 40 1 0 -5.979585 -1.394294 0.985058 41 1 0 -5.219572 -0.337459 -3.104262 42 1 0 -3.502993 2.289141 2.279027 43 1 0 3.085447 -1.388161 3.198388 44 1 0 -2.679379 4.504299 -1.147255 45 1 0 5.111303 -1.023916 2.258243 46 1 0 3.070836 -0.035906 -1.380288 47 1 0 7.238964 -0.293132 1.276799 48 1 0 5.218775 0.696247 -2.381691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421100 0.000000 3 F 8.731820 4.677230 0.000000 4 O 4.627039 4.258114 6.293511 0.000000 5 N 5.100104 3.580773 6.179705 2.942026 0.000000 6 N 2.557594 5.302434 8.704557 3.119786 4.784494 7 N 5.970418 4.710208 6.524132 2.793423 1.353006 8 N 7.176271 4.924134 6.347357 4.794549 2.187121 9 N 9.348506 12.796877 15.768917 9.514434 11.018230 10 C 3.870921 2.881435 5.665749 1.407257 2.479601 11 C 2.835445 3.088881 6.356199 2.390523 3.840845 12 C 3.692121 2.938145 6.377467 2.406233 1.451598 13 C 5.020872 2.367526 4.130967 2.419080 2.910158 14 C 3.908214 4.111150 6.389659 2.806641 5.027176 15 C 1.748154 4.127112 7.825486 3.029325 4.306348 16 C 5.223018 1.355522 3.584415 3.731006 3.451841 17 C 6.258172 3.611441 3.608797 2.749073 3.665095 18 C 2.536336 6.226960 9.963664 4.399233 5.642629 19 C 6.519824 2.335155 2.342484 4.862880 4.491114 20 C 7.394071 4.105056 2.352170 4.136268 4.657059 21 C 5.975425 3.769852 6.069966 4.210453 1.341015 22 C 1.717195 5.983794 10.135740 5.146596 5.876446 23 C 7.480021 3.587169 1.341009 4.990058 4.980343 24 C 3.983312 7.602757 11.122995 5.184924 6.581797 25 C 7.105376 5.333665 6.582213 4.032977 2.089500 26 C 4.708213 8.693218 12.423842 6.555245 7.724946 27 C 4.970484 8.016857 11.060119 4.884154 6.623360 28 C 6.080953 9.962471 13.525824 7.469776 8.729104 29 C 6.287668 9.376202 12.279866 6.049998 7.767635 30 C 6.763248 10.272918 13.464066 7.255947 8.751413 31 C 8.193650 11.666060 14.727634 8.482139 9.986382 32 H 2.771946 2.338334 6.049721 3.301669 4.109218 33 H 3.316682 3.872175 7.431356 2.586178 2.073339 34 H 3.414130 2.284681 6.346459 3.352029 2.059710 35 H 4.371303 4.959429 6.952316 2.513687 5.186058 36 H 4.780062 3.939990 5.463467 3.091295 5.178587 37 H 3.806854 4.623508 7.072991 3.836119 5.939551 38 H 5.229194 4.594952 6.398516 0.976004 2.458613 39 H 6.472072 4.486440 4.493332 2.329955 3.870684 40 H 6.916227 2.573110 2.606899 5.833614 5.186959 41 H 8.351124 5.187845 2.590665 4.759872 5.458097 42 H 5.871771 3.392691 6.094137 4.881528 2.129920 43 H 2.453189 6.795212 11.094293 6.190826 6.703074 44 H 8.044092 6.336043 7.074790 4.630991 3.130634 45 H 4.439636 8.672295 12.659678 7.058486 7.991615 46 H 4.895194 7.392705 10.136714 3.943576 5.947290 47 H 6.782257 10.822956 14.519210 8.512039 9.645711 48 H 7.109132 9.849238 12.399028 6.195037 8.053726 6 7 8 9 10 6 N 0.000000 7 N 5.083302 0.000000 8 N 6.936895 2.250548 0.000000 9 N 7.606626 10.634372 12.608948 0.000000 10 C 3.215983 2.983771 4.494351 10.349156 0.000000 11 C 2.491301 4.462882 5.934440 10.037630 1.559530 12 C 3.548284 2.433462 3.607855 10.364966 1.545772 13 C 4.661833 3.417503 4.390254 11.796946 1.534809 14 C 3.024753 5.388450 7.019097 10.093051 2.551260 15 C 1.293483 4.904660 6.491142 8.862267 2.556888 16 C 5.504082 4.287100 4.643002 12.889290 2.569247 17 C 5.494186 3.710392 4.724052 12.199534 2.549083 18 C 1.379963 5.994314 7.740930 6.860746 4.433575 19 C 6.834356 5.207326 5.187609 14.189636 3.859062 20 C 6.827031 4.729242 5.257143 13.556071 3.840494 21 C 6.025730 2.196559 1.320134 12.198817 3.599614 22 C 2.309689 6.494159 7.946574 7.766471 4.815021 23 C 7.381426 5.365946 5.452562 14.468971 4.324740 24 C 2.457180 6.692631 8.573688 5.386505 5.536517 25 C 6.387298 1.319912 1.353357 11.664997 4.128342 26 C 3.741078 7.887381 9.660416 4.826556 6.828492 27 C 2.830302 6.457041 8.518745 4.829445 5.578667 28 C 4.874734 8.730952 10.571245 3.505509 7.920710 29 C 4.213531 7.458854 9.535447 3.507970 6.868093 30 C 5.067519 8.542753 10.517273 2.591467 7.941613 31 C 6.467541 9.670320 11.650008 1.157195 9.261620 32 H 3.324783 4.975368 6.088042 10.930226 2.140874 33 H 2.927994 2.734754 4.162583 9.381430 2.157700 34 H 4.018673 3.305859 3.917230 11.039510 2.190161 35 H 2.792887 5.290161 7.162717 9.305507 2.824212 36 H 4.060528 5.513607 6.977315 11.053085 2.769495 37 H 3.260595 6.393260 7.977936 10.145392 3.499593 38 H 3.769535 1.948194 4.077854 9.657725 1.941877 39 H 5.272696 3.572324 4.975834 11.504354 2.712485 40 H 7.562248 6.036343 5.730487 15.024292 4.719623 41 H 7.574658 5.312326 5.853372 13.976721 4.712576 42 H 6.370279 3.225769 2.147849 12.802114 4.005113 43 H 3.351719 7.354864 8.691466 7.734279 5.834902 44 H 7.098888 2.100285 2.148556 11.832589 4.964752 45 H 4.100774 8.319759 9.938669 5.628063 7.127806 46 H 2.447803 5.690021 7.836012 5.648973 4.785504 47 H 5.840542 9.691247 11.457634 3.485263 8.904080 48 H 4.842383 7.572184 9.709418 3.489413 7.186557 11 12 13 14 15 11 C 0.000000 12 C 2.545702 0.000000 13 C 2.525103 2.530064 0.000000 14 C 1.531566 3.902770 3.079611 0.000000 15 C 1.507690 2.902271 3.874210 2.486891 0.000000 16 C 3.156427 3.092369 1.391420 3.838325 4.481996 17 C 3.564576 3.643072 1.393782 3.627710 4.919039 18 C 3.675670 4.427870 5.906149 4.279306 2.219606 19 C 4.432123 4.394025 2.446815 4.856360 5.816158 20 C 4.734992 4.803709 2.435180 4.683861 6.166551 21 C 4.899842 2.535325 3.613125 6.119649 5.430174 22 C 3.915764 4.579823 6.194514 4.751986 2.436957 23 C 5.061341 5.080513 2.789963 5.187237 6.518778 24 C 4.940462 5.537515 7.038112 5.332502 3.584582 25 C 5.645222 3.479916 4.220790 6.571967 6.156703 26 C 6.166862 6.689213 8.335089 6.594223 4.727300 27 C 5.214291 5.755611 7.036887 5.385570 4.116317 28 C 7.355671 7.805463 9.432788 7.669552 5.972871 29 C 6.574378 7.019075 8.303214 6.654353 5.500261 30 C 7.534619 7.953046 9.422667 7.699401 6.299813 31 C 8.913504 9.275879 10.724069 9.010390 7.715528 32 H 1.092958 2.824099 2.627092 2.152212 2.109131 33 H 2.802582 1.090971 3.463712 4.143925 2.581412 34 H 2.759475 1.088537 2.834572 4.233278 3.106472 35 H 2.163124 4.172281 3.549715 1.089550 2.741049 36 H 2.173306 4.244570 2.712928 1.091649 3.442658 37 H 2.164674 4.701353 4.019722 1.092143 2.716536 38 H 3.223251 2.415999 2.741762 3.772604 3.754176 39 H 3.753720 3.879978 2.127054 3.630481 4.949984 40 H 5.141909 5.074440 3.422050 5.635144 6.452490 41 H 5.619246 5.714466 3.420726 5.387758 7.027407 42 H 5.086092 2.874148 3.920190 6.394609 5.607106 43 H 4.950184 5.460342 7.196812 5.791463 3.496179 44 H 6.495461 4.463326 5.019239 7.289549 6.998901 45 H 6.352591 6.884210 8.608562 6.891713 4.856053 46 H 4.558545 5.136085 6.182806 4.635269 3.705315 47 H 8.295572 8.717692 10.420280 8.639778 6.869962 48 H 7.035861 7.435775 8.545065 6.989217 6.129863 16 17 18 19 20 16 C 0.000000 17 C 2.366233 0.000000 18 C 6.629824 6.821040 0.000000 19 C 1.381700 2.781124 7.986803 0.000000 20 C 2.749757 1.389411 8.151874 2.420794 0.000000 21 C 3.729798 4.304331 6.805578 4.487281 4.981192 22 C 6.650549 7.298031 1.365096 7.997243 8.557358 23 C 2.360445 2.382773 8.639024 1.384055 1.383061 24 C 7.901451 7.798015 1.474449 9.252301 9.164965 25 C 4.865130 4.341106 7.251789 5.532770 5.063030 26 C 9.115832 9.156297 2.509381 10.478981 10.518569 27 C 8.087354 7.567774 2.481231 9.392314 8.941138 28 C 10.305853 10.145976 3.777988 11.662827 11.522581 29 C 9.404904 8.733012 3.759537 10.693316 10.096927 30 C 10.439663 9.960789 4.269303 11.764461 11.335719 31 C 11.787747 11.180703 5.703557 13.098611 12.546677 32 H 2.733774 3.838748 4.309593 3.954629 4.798965 33 H 4.129180 4.489831 3.606566 5.458761 5.741961 34 H 2.889094 4.131063 4.749751 4.163850 5.121206 35 H 4.567760 3.846357 4.089546 5.590328 5.001393 36 H 3.389022 3.000691 5.345063 4.170250 3.846704 37 H 4.554290 4.626504 4.297895 5.514031 5.572258 38 H 4.022776 2.916643 4.925389 5.081084 4.235052 39 H 3.345470 1.082570 6.619958 3.863623 2.147006 40 H 2.150411 3.863374 8.632551 1.082305 3.406123 41 H 3.832696 2.163955 8.926748 3.394101 1.083064 42 H 3.659571 4.794413 7.070129 4.343532 5.350847 43 H 7.569938 8.337625 2.208259 8.904925 9.583239 44 H 5.751785 4.892059 7.965168 6.314471 5.519800 45 H 9.244769 9.551185 2.738790 10.607965 10.885702 46 H 7.317658 6.602301 2.665820 8.580046 7.966359 47 H 11.240734 11.178275 4.652995 12.605406 12.552854 48 H 9.738042 8.809240 4.626589 10.973676 10.142185 21 22 23 24 25 21 C 0.000000 22 C 6.875436 0.000000 23 C 5.038783 8.837975 0.000000 24 C 7.783857 2.537688 9.792568 0.000000 25 C 2.088194 7.681831 5.594635 7.927437 0.000000 26 C 8.855025 3.028646 11.093121 1.398947 9.073914 27 C 7.896711 3.766660 9.743632 1.398252 7.680351 28 C 9.876072 4.409680 12.194124 2.419515 9.880472 29 C 9.023922 4.948424 10.975717 2.418963 8.613287 30 C 9.955900 5.211389 12.144982 2.795040 9.674166 31 C 11.178564 6.622149 13.418825 4.229312 10.744221 32 H 4.939450 4.217983 4.819301 5.690747 6.034677 33 H 3.204215 3.834905 6.120152 4.613814 3.871684 34 H 2.647997 4.586853 5.107046 6.004717 4.137104 35 H 6.393344 4.856265 5.743113 4.891288 6.519629 36 H 6.149282 5.777376 4.336144 6.394011 6.577135 37 H 7.001061 4.626888 5.940478 5.361893 7.590760 38 H 3.699092 5.673618 5.132293 5.599219 3.167287 39 H 4.700780 7.286944 3.368989 7.427108 4.300121 40 H 4.988220 8.492025 2.159466 9.962613 6.271557 41 H 5.772909 9.433740 2.139330 9.844744 5.538703 42 H 1.080599 6.933369 5.132766 8.165947 3.147134 43 H 7.615231 1.079197 9.808931 2.942013 8.490500 44 H 3.132289 8.508017 6.183288 8.500241 1.080542 45 H 9.040342 2.733525 11.338574 2.159275 9.486752 46 H 7.261297 4.026224 8.834674 2.141448 6.933508 47 H 10.747313 5.071801 13.186316 3.402320 10.812975 48 H 9.321294 5.888411 11.125141 3.401787 8.676913 26 27 28 29 30 26 C 0.000000 27 C 2.408632 0.000000 28 C 1.383471 2.783217 0.000000 29 C 2.782020 1.384395 2.419505 0.000000 30 C 2.406530 2.407238 1.398124 1.397227 0.000000 31 C 3.717695 3.719519 2.452772 2.453796 1.434273 32 H 6.808358 6.136281 8.073635 7.513527 8.385780 33 H 5.717738 4.876099 6.803442 6.110808 6.976005 34 H 7.047524 6.432726 8.256141 7.736508 8.563892 35 H 6.212317 4.693642 7.153324 5.876565 7.012952 36 H 7.674364 6.368546 8.732649 7.605463 8.706313 37 H 6.499799 5.572882 7.600820 6.821495 7.744839 38 H 6.935520 5.216911 7.777353 6.286258 7.498287 39 H 8.814786 7.018026 9.696679 8.090640 9.378059 40 H 11.130122 10.211673 12.363053 11.540093 12.554816 41 H 11.222743 9.493235 12.155073 10.572037 11.862563 42 H 9.167543 8.443289 10.269916 9.627084 10.482433 43 H 2.919648 4.307416 4.253163 5.307351 5.288692 44 H 9.646299 8.102563 10.341205 8.912684 10.007873 45 H 1.083945 3.396616 2.130063 3.865864 3.383045 46 H 3.385514 1.082786 3.865921 2.146763 3.393003 47 H 2.145577 3.866993 1.083789 3.400854 2.153597 48 H 3.865878 2.146246 3.400842 1.083868 2.152488 31 32 33 34 35 31 C 0.000000 32 H 9.790843 0.000000 33 H 8.293402 3.273713 0.000000 34 H 9.926692 2.611564 1.778180 0.000000 35 H 8.259628 3.057156 4.238765 4.730213 0.000000 36 H 9.989902 2.501243 4.715570 4.538185 1.774097 37 H 9.060199 2.479323 4.853228 4.875006 1.772639 38 H 8.663937 4.037818 2.587615 3.467394 3.464475 39 H 10.528776 4.297184 4.529864 4.591561 3.531095 40 H 13.915907 4.481703 6.133557 4.639945 6.463023 41 H 13.010959 5.776675 6.598209 6.123483 5.562030 42 H 11.752214 4.897608 3.589107 2.548024 6.824719 43 H 6.628777 5.152643 4.678527 5.371792 5.910726 44 H 10.979517 6.967365 4.766490 5.189095 7.119720 45 H 4.580920 6.839838 5.938232 7.079441 6.669293 46 H 4.597765 5.565324 4.370625 5.915488 3.848312 47 H 2.671562 8.952293 7.700384 9.102363 8.168158 48 H 2.673029 8.040699 6.588097 8.251538 6.099497 36 37 38 39 40 36 H 0.000000 37 H 1.770496 0.000000 38 H 3.976116 4.806989 0.000000 39 H 3.136630 4.685042 2.434176 0.000000 40 H 4.979480 6.165035 6.056461 4.945834 0.000000 41 H 4.507841 6.273628 4.788120 2.500163 4.291511 42 H 6.414482 7.173912 4.526704 5.364487 4.623370 43 H 6.812389 5.586666 6.668782 8.347842 9.331327 44 H 7.261332 8.339564 3.692374 4.687873 7.087420 45 H 7.978253 6.698775 7.472405 9.321320 11.169869 46 H 5.544701 4.973107 4.290350 5.996189 9.452523 47 H 9.714683 8.507982 8.812794 10.755358 13.267544 48 H 7.855098 7.242709 6.358550 8.060321 11.878915 41 42 43 44 45 41 H 0.000000 42 H 6.231009 0.000000 43 H 10.478584 7.601007 0.000000 44 H 5.807330 4.162292 9.318740 0.000000 45 H 11.659960 9.229457 2.262884 10.141662 0.000000 46 H 8.473128 7.874748 4.774210 7.330262 4.287024 47 H 13.206468 11.093342 4.705668 11.281175 2.454429 48 H 10.514264 10.016428 6.327174 8.854712 4.949696 46 47 48 46 H 0.000000 47 H 4.949704 0.000000 48 H 2.480423 4.294715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749168 0.0628937 0.0597199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.0018267565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.001047 0.000371 -0.001419 Rot= 1.000000 -0.000033 -0.000008 -0.000042 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3151 596. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910376 A.U. after 9 cycles NFock= 9 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 -0.000039121 0.000001159 -0.000020021 2 9 0.000042141 -0.000005719 0.000037507 3 9 0.000129394 0.000028662 0.000038761 4 8 -0.000022217 0.000019570 0.000050018 5 7 0.000003236 -0.000164511 0.000049111 6 7 -0.000064411 -0.000090359 0.000129151 7 7 -0.000167423 0.000082783 0.000053734 8 7 0.000244063 -0.000223871 -0.000071910 9 7 -0.000062041 -0.000021502 0.000025972 10 6 0.000065247 0.000071129 -0.000088960 11 6 0.000023835 -0.000046200 -0.000024890 12 6 0.000013353 0.000059466 0.000047258 13 6 -0.000029902 -0.000001188 0.000008839 14 6 -0.000004078 -0.000073202 -0.000062964 15 6 0.000008491 0.000064723 -0.000040910 16 6 -0.000035397 0.000001159 -0.000029483 17 6 -0.000039489 0.000014707 -0.000030802 18 6 -0.000012301 0.000038966 0.000025599 19 6 0.000071083 0.000015635 0.000030398 20 6 0.000036837 -0.000011098 0.000041081 21 6 -0.000058073 0.000016895 0.000139641 22 6 0.000061274 -0.000002422 0.000000269 23 6 -0.000186401 -0.000035374 -0.000094881 24 6 0.000065379 -0.000025745 0.000035514 25 6 -0.000020178 0.000260542 -0.000176641 26 6 0.000020409 0.000035411 -0.000055903 27 6 0.000006090 0.000039849 -0.000106061 28 6 -0.000102488 -0.000030010 0.000026644 29 6 -0.000016891 -0.000040774 0.000104044 30 6 0.000023923 0.000022519 -0.000062286 31 6 0.000077786 0.000030837 -0.000024968 32 1 -0.000017897 -0.000009748 0.000039527 33 1 0.000010859 -0.000011334 -0.000001248 34 1 -0.000035449 -0.000025873 -0.000005811 35 1 -0.000005329 0.000024701 0.000037504 36 1 0.000010113 -0.000011295 -0.000002569 37 1 -0.000005224 -0.000005701 -0.000007026 38 1 -0.000009525 0.000014900 -0.000055719 39 1 0.000032599 0.000012698 0.000029293 40 1 -0.000008014 -0.000001664 -0.000007172 41 1 -0.000017256 -0.000001552 0.000001056 42 1 -0.000022820 -0.000020499 0.000019047 43 1 0.000030034 -0.000005398 -0.000011798 44 1 -0.000001038 0.000015787 -0.000020644 45 1 -0.000011647 -0.000014142 0.000030986 46 1 -0.000015110 -0.000009180 0.000024578 47 1 0.000021437 0.000005035 -0.000004814 48 1 0.000012130 0.000011230 -0.000018051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260542 RMS 0.000062060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252563 RMS 0.000039105 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.09D-05 DEPred=-1.11D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 4.2426D-01 1.2457D-01 Trust test= 9.84D-01 RLast= 4.15D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00342 0.00430 0.00666 0.00687 0.00776 Eigenvalues --- 0.01012 0.01105 0.01255 0.01513 0.01629 Eigenvalues --- 0.01629 0.01646 0.01704 0.01786 0.01805 Eigenvalues --- 0.02013 0.02117 0.02124 0.02174 0.02180 Eigenvalues --- 0.02200 0.02211 0.02211 0.02218 0.02224 Eigenvalues --- 0.02237 0.02243 0.02265 0.02269 0.02303 Eigenvalues --- 0.02305 0.02317 0.02383 0.02460 0.02510 Eigenvalues --- 0.02568 0.02585 0.02909 0.03876 0.04756 Eigenvalues --- 0.04874 0.05208 0.05515 0.05593 0.05679 Eigenvalues --- 0.05840 0.06634 0.07477 0.09272 0.12809 Eigenvalues --- 0.14173 0.15927 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16031 0.16181 0.16915 Eigenvalues --- 0.17497 0.19109 0.19269 0.21820 0.22243 Eigenvalues --- 0.22500 0.22896 0.23262 0.23642 0.23789 Eigenvalues --- 0.24239 0.24430 0.24584 0.24810 0.24974 Eigenvalues --- 0.24999 0.25000 0.25000 0.25116 0.25778 Eigenvalues --- 0.26346 0.27524 0.28809 0.29215 0.29480 Eigenvalues --- 0.29906 0.31375 0.32495 0.32833 0.34513 Eigenvalues --- 0.34559 0.34655 0.34731 0.34924 0.35209 Eigenvalues --- 0.35301 0.35441 0.35509 0.35522 0.35621 Eigenvalues --- 0.35657 0.35693 0.35729 0.35894 0.36003 Eigenvalues --- 0.36145 0.39252 0.40336 0.42140 0.42691 Eigenvalues --- 0.43214 0.43290 0.44187 0.45946 0.46427 Eigenvalues --- 0.46861 0.47077 0.47532 0.47759 0.47931 Eigenvalues --- 0.48069 0.48497 0.48619 0.49898 0.51938 Eigenvalues --- 0.52723 0.53014 0.54931 0.55963 0.60487 Eigenvalues --- 0.62282 0.65799 1.29699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.19190952D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86904 0.12580 0.06937 -0.07046 0.00387 RFO-DIIS coefs: 0.00237 Iteration 1 RMS(Cart)= 0.00323420 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30353 0.00001 -0.00003 0.00011 0.00007 3.30361 R2 3.24503 0.00007 -0.00006 0.00036 0.00030 3.24533 R3 2.56157 0.00005 -0.00003 0.00017 0.00014 2.56171 R4 2.53414 -0.00014 0.00007 -0.00040 -0.00033 2.53381 R5 2.65933 0.00000 0.00001 -0.00013 -0.00012 2.65921 R6 1.84438 0.00002 -0.00000 0.00002 0.00001 1.84439 R7 2.55681 0.00016 -0.00005 0.00025 0.00020 2.55701 R8 2.74312 -0.00001 -0.00000 -0.00007 -0.00008 2.74304 R9 2.53415 -0.00002 -0.00001 0.00007 0.00006 2.53422 R10 2.44433 -0.00011 0.00004 -0.00028 -0.00024 2.44409 R11 2.60775 -0.00000 -0.00001 -0.00010 -0.00010 2.60765 R12 2.49427 -0.00002 -0.00000 0.00002 0.00001 2.49429 R13 2.49469 0.00001 0.00001 -0.00015 -0.00014 2.49455 R14 2.55747 -0.00004 0.00002 -0.00018 -0.00016 2.55731 R15 2.18678 -0.00007 0.00001 -0.00009 -0.00008 2.18670 R16 2.94708 0.00011 -0.00016 0.00051 0.00036 2.94744 R17 2.92109 0.00001 -0.00006 0.00005 -0.00002 2.92107 R18 2.90037 -0.00000 0.00004 -0.00014 -0.00010 2.90027 R19 2.89424 0.00007 0.00001 0.00012 0.00013 2.89437 R20 2.84912 0.00003 -0.00003 0.00007 0.00004 2.84917 R21 2.06539 0.00004 -0.00001 0.00019 0.00018 2.06557 R22 2.06164 0.00001 0.00001 0.00001 0.00003 2.06166 R23 2.05704 0.00002 -0.00002 0.00010 0.00008 2.05712 R24 2.62940 -0.00003 0.00004 -0.00015 -0.00011 2.62929 R25 2.63387 -0.00001 0.00000 -0.00008 -0.00008 2.63378 R26 2.05895 -0.00002 0.00003 -0.00010 -0.00007 2.05888 R27 2.06292 -0.00001 -0.00002 0.00004 0.00002 2.06293 R28 2.06385 0.00000 -0.00000 0.00002 0.00002 2.06387 R29 2.61104 -0.00003 0.00001 -0.00007 -0.00005 2.61098 R30 2.62561 0.00000 0.00001 -0.00000 0.00000 2.62561 R31 2.04576 0.00000 -0.00000 0.00003 0.00002 2.04578 R32 2.57966 -0.00003 0.00001 -0.00005 -0.00003 2.57963 R33 2.78631 0.00002 -0.00001 0.00005 0.00004 2.78634 R34 2.61548 0.00004 -0.00002 0.00011 0.00009 2.61557 R35 2.04526 0.00000 0.00000 -0.00001 -0.00001 2.04525 R36 2.61361 0.00000 -0.00001 0.00002 0.00001 2.61361 R37 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R38 2.04204 0.00003 -0.00002 0.00011 0.00009 2.04213 R39 2.03939 0.00001 -0.00000 0.00001 0.00001 2.03939 R40 2.64363 -0.00004 0.00002 -0.00017 -0.00015 2.64348 R41 2.64231 0.00004 -0.00001 0.00001 -0.00001 2.64231 R42 2.04193 0.00003 -0.00001 0.00007 0.00006 2.04199 R43 2.61438 -0.00005 0.00001 -0.00009 -0.00007 2.61431 R44 2.04836 0.00003 -0.00002 0.00014 0.00012 2.04848 R45 2.61613 -0.00002 0.00001 -0.00001 -0.00000 2.61612 R46 2.04617 -0.00000 -0.00000 0.00004 0.00004 2.04621 R47 2.64207 0.00002 0.00000 -0.00003 -0.00003 2.64204 R48 2.04807 0.00002 -0.00001 0.00005 0.00004 2.04811 R49 2.64038 -0.00002 0.00001 -0.00009 -0.00008 2.64029 R50 2.04821 0.00002 -0.00001 0.00006 0.00005 2.04827 R51 2.71038 0.00002 -0.00001 0.00011 0.00010 2.71049 A1 1.55980 0.00003 -0.00001 0.00005 0.00004 1.55984 A2 1.88077 0.00008 -0.00014 0.00056 0.00042 1.88119 A3 2.10027 0.00009 -0.00008 0.00032 0.00024 2.10051 A4 1.90664 -0.00007 0.00008 -0.00033 -0.00024 1.90640 A5 2.27562 -0.00002 -0.00002 0.00005 0.00003 2.27565 A6 1.95838 0.00009 -0.00007 0.00040 0.00033 1.95871 A7 1.79475 0.00016 -0.00017 0.00073 0.00056 1.79531 A8 1.79264 0.00025 -0.00019 0.00098 0.00079 1.79343 A9 1.87198 0.00004 -0.00008 0.00057 0.00048 1.87246 A10 1.90332 0.00002 -0.00014 0.00040 0.00026 1.90359 A11 1.92936 -0.00000 0.00001 0.00015 0.00016 1.92952 A12 1.92208 -0.00003 -0.00013 -0.00004 -0.00017 1.92192 A13 1.90901 -0.00001 0.00022 -0.00063 -0.00042 1.90859 A14 1.92734 -0.00001 0.00012 -0.00042 -0.00030 1.92704 A15 1.94161 0.00003 0.00012 -0.00007 0.00005 1.94167 A16 1.97106 -0.00001 -0.00017 0.00018 0.00001 1.97107 A17 1.85524 -0.00001 -0.00000 -0.00010 -0.00010 1.85514 A18 1.91670 -0.00000 -0.00001 0.00009 0.00008 1.91678 A19 1.90298 0.00000 0.00007 0.00013 0.00020 1.90318 A20 1.87296 -0.00001 -0.00000 -0.00024 -0.00024 1.87271 A21 1.94775 0.00006 -0.00015 0.00040 0.00025 1.94800 A22 1.89248 0.00000 -0.00003 0.00024 0.00022 1.89269 A23 1.87625 -0.00002 0.00007 -0.00016 -0.00009 1.87616 A24 1.89551 -0.00003 0.00002 -0.00029 -0.00026 1.89524 A25 1.94257 -0.00003 0.00010 -0.00038 -0.00028 1.94228 A26 1.90844 0.00002 -0.00002 0.00021 0.00019 1.90863 A27 2.14205 -0.00006 0.00006 -0.00028 -0.00022 2.14183 A28 2.11077 0.00004 -0.00004 0.00016 0.00012 2.11089 A29 2.03035 0.00002 -0.00002 0.00012 0.00010 2.03045 A30 1.92140 -0.00006 0.00009 -0.00069 -0.00060 1.92080 A31 1.93332 0.00003 0.00002 0.00011 0.00014 1.93346 A32 1.92087 0.00002 -0.00002 0.00019 0.00016 1.92103 A33 1.89980 0.00002 -0.00002 0.00015 0.00013 1.89993 A34 1.89688 0.00002 -0.00006 0.00020 0.00014 1.89702 A35 1.89084 -0.00001 -0.00002 0.00006 0.00004 1.89089 A36 1.98308 -0.00006 0.00004 -0.00023 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0.00015 1.13961 D44 -0.96235 0.00003 -0.00051 0.00077 0.00026 -0.96208 D45 -0.94831 -0.00000 -0.00030 -0.00012 -0.00043 -0.94873 D46 -3.03355 -0.00002 -0.00020 -0.00048 -0.00068 -3.03423 D47 1.14783 -0.00001 -0.00024 -0.00032 -0.00056 1.14726 D48 -3.08542 0.00000 -0.00086 0.00007 -0.00080 -3.08621 D49 0.06288 -0.00000 -0.00085 0.00011 -0.00073 0.06215 D50 1.14036 -0.00004 -0.00090 -0.00033 -0.00123 1.13913 D51 -1.99453 -0.00004 -0.00088 -0.00028 -0.00117 -1.99570 D52 -0.97759 0.00002 -0.00096 0.00040 -0.00056 -0.97815 D53 2.17071 0.00001 -0.00094 0.00045 -0.00050 2.17021 D54 1.12257 0.00000 -0.00039 0.00063 0.00023 1.12280 D55 -0.97953 0.00001 -0.00045 0.00082 0.00038 -0.97915 D56 -3.07011 -0.00000 -0.00042 0.00056 0.00013 -3.06998 D57 -1.07252 -0.00001 -0.00026 0.00038 0.00012 -1.07240 D58 3.10856 -0.00000 -0.00031 0.00058 0.00027 3.10883 D59 1.01799 -0.00001 -0.00028 0.00031 0.00002 1.01801 D60 -3.12011 0.00001 -0.00029 0.00054 0.00026 -3.11986 D61 1.06097 0.00001 -0.00034 0.00074 0.00040 1.06137 D62 -1.02961 -0.00000 -0.00031 0.00047 0.00016 -1.02945 D63 1.94822 -0.00002 -0.00029 -0.00024 -0.00052 1.94770 D64 -1.22032 -0.00003 -0.00023 -0.00072 -0.00095 -1.22127 D65 -2.15676 0.00001 -0.00026 -0.00013 -0.00039 -2.15715 D66 0.95788 -0.00000 -0.00020 -0.00062 -0.00081 0.95706 D67 -0.09052 0.00001 -0.00018 -0.00006 -0.00025 -0.09077 D68 3.02412 -0.00000 -0.00013 -0.00055 -0.00067 3.02344 D69 0.00198 -0.00000 -0.00010 0.00016 0.00006 0.00205 D70 -3.13926 -0.00000 -0.00001 0.00011 0.00010 -3.13917 D71 3.13716 -0.00000 -0.00011 0.00012 0.00001 3.13717 D72 -0.00408 0.00000 -0.00002 0.00006 0.00004 -0.00405 D73 3.13882 -0.00000 0.00004 -0.00029 -0.00025 3.13858 D74 0.00588 -0.00001 0.00003 -0.00028 -0.00024 0.00564 D75 0.00352 -0.00001 0.00005 -0.00024 -0.00019 0.00333 D76 -3.12942 -0.00001 0.00005 -0.00023 -0.00018 -3.12960 D77 -3.13966 0.00000 0.00007 0.00007 0.00013 -3.13953 D78 0.00223 0.00000 0.00006 0.00002 0.00008 0.00231 D79 0.00159 0.00000 -0.00002 0.00012 0.00010 0.00169 D80 -3.13970 0.00000 -0.00003 0.00007 0.00004 -3.13966 D81 -0.00059 0.00000 -0.00004 0.00024 0.00019 -0.00040 D82 -3.14112 -0.00000 -0.00000 -0.00002 -0.00002 -3.14114 D83 3.13216 0.00001 -0.00003 0.00022 0.00018 3.13235 D84 -0.00836 0.00000 0.00001 -0.00004 -0.00003 -0.00839 D85 0.00278 -0.00001 0.00015 -0.00070 -0.00055 0.00223 D86 -3.13217 -0.00001 0.00013 -0.00067 -0.00054 -3.13271 D87 3.13766 -0.00000 -0.00000 0.00002 0.00002 3.13768 D88 0.00271 -0.00000 -0.00002 0.00005 0.00003 0.00274 D89 -3.02033 -0.00000 -0.00006 -0.00012 -0.00018 -3.02051 D90 0.12197 0.00000 -0.00009 0.00011 0.00002 0.12199 D91 0.12823 -0.00001 0.00010 -0.00087 -0.00078 0.12746 D92 -3.01266 -0.00001 0.00007 -0.00064 -0.00057 -3.01323 D93 3.14137 0.00000 -0.00003 0.00019 0.00016 3.14153 D94 0.00166 -0.00000 0.00003 -0.00013 -0.00010 0.00156 D95 -0.00053 0.00001 -0.00002 0.00023 0.00022 -0.00031 D96 -3.14024 -0.00000 0.00004 -0.00009 -0.00004 -3.14028 D97 3.14135 -0.00001 0.00006 -0.00036 -0.00030 3.14105 D98 -0.00214 -0.00000 -0.00000 -0.00004 -0.00004 -0.00218 D99 -0.00128 -0.00000 0.00002 -0.00011 -0.00009 -0.00137 D100 3.13841 0.00000 -0.00004 0.00021 0.00017 3.13858 D101 -3.13497 0.00000 -0.00003 0.00016 0.00013 -3.13485 D102 0.01513 0.00000 -0.00003 0.00021 0.00017 0.01530 D103 0.00593 -0.00000 -0.00000 -0.00008 -0.00008 0.00585 D104 -3.12716 -0.00000 -0.00001 -0.00003 -0.00003 -3.12719 D105 3.13602 -0.00000 0.00003 -0.00019 -0.00016 3.13586 D106 -0.00406 -0.00000 0.00004 -0.00019 -0.00015 -0.00421 D107 -0.00489 0.00000 0.00000 0.00004 0.00004 -0.00485 D108 3.13821 0.00000 0.00001 0.00004 0.00005 3.13826 D109 -0.00300 0.00000 -0.00001 0.00007 0.00007 -0.00293 D110 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14045 D111 3.13021 0.00000 -0.00000 0.00002 0.00002 3.13023 D112 -0.00726 -0.00000 0.00001 -0.00003 -0.00003 -0.00729 D113 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D114 -3.13960 0.00000 -0.00001 0.00003 0.00002 -3.13958 D115 3.14102 -0.00000 -0.00001 -0.00000 -0.00001 3.14101 D116 0.00046 -0.00000 -0.00001 0.00003 0.00002 0.00047 D117 -0.00104 -0.00000 0.00001 -0.00003 -0.00002 -0.00106 D118 -3.14086 -0.00000 0.00002 -0.00011 -0.00009 -3.14096 D119 3.13645 0.00000 -0.00000 0.00003 0.00003 3.13648 D120 -0.00337 -0.00000 0.00001 -0.00005 -0.00004 -0.00342 D121 0.00205 -0.00000 -0.00000 -0.00001 -0.00001 0.00204 D122 -3.14131 0.00000 -0.00002 0.00008 0.00006 -3.14125 D123 -3.14057 -0.00000 0.00000 -0.00003 -0.00003 -3.14061 D124 -0.00075 0.00000 -0.00001 0.00005 0.00004 -0.00071 Item Value Threshold Converged? Maximum Force 0.000253 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.015094 0.000006 NO RMS Displacement 0.003234 0.000004 NO Predicted change in Energy=-1.095121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741133 -1.756503 2.566281 2 9 0 -3.541475 -1.063175 1.752996 3 9 0 -7.013798 -1.084700 -1.380666 4 8 0 -0.863334 0.246690 -1.286653 5 7 0 -2.100986 2.039149 0.691405 6 7 0 1.537842 -1.033857 0.246103 7 7 0 -1.808861 2.733304 -0.432749 8 7 0 -3.463582 3.749563 0.703557 9 7 0 8.615846 1.013430 -1.642931 10 6 0 -1.549882 -0.226348 -0.153038 11 6 0 -0.892576 -1.580611 0.255180 12 6 0 -1.403450 0.802086 0.991630 13 6 0 -3.031806 -0.457862 -0.478276 14 6 0 -0.804410 -2.536817 -0.938052 15 6 0 0.471296 -1.408627 0.874433 16 6 0 -3.957144 -0.863828 0.478191 17 6 0 -3.518826 -0.275004 -1.771289 18 6 0 2.642289 -0.990604 1.072224 19 6 0 -5.295079 -1.081679 0.210814 20 6 0 -4.854750 -0.481284 -2.092572 21 6 0 -3.091305 2.659876 1.348960 22 6 0 2.397349 -1.348627 2.366545 23 6 0 -5.720597 -0.881010 -1.090878 24 6 0 3.936788 -0.570212 0.505128 25 6 0 -2.653409 3.746311 -0.380397 26 6 0 5.121028 -0.640261 1.246413 27 6 0 3.988428 -0.087338 -0.806079 28 6 0 6.324789 -0.233546 0.699213 29 6 0 5.188193 0.321021 -1.363172 30 6 0 6.363973 0.250973 -0.611670 31 6 0 7.610078 0.672939 -1.183040 32 1 0 -1.542299 -2.019552 1.016726 33 1 0 -0.344059 1.026582 1.124065 34 1 0 -1.809705 0.415431 1.924615 35 1 0 -0.142213 -2.124816 -1.698831 36 1 0 -1.790145 -2.698602 -1.378357 37 1 0 -0.409220 -3.502649 -0.615885 38 1 0 -1.038918 1.203680 -1.363708 39 1 0 -2.817140 0.029818 -2.537256 40 1 0 -5.976754 -1.395689 0.990613 41 1 0 -5.225847 -0.337548 -3.099872 42 1 0 -3.498073 2.290661 2.279561 43 1 0 3.083050 -1.389274 3.198912 44 1 0 -2.679813 4.505620 -1.148765 45 1 0 5.109729 -1.023394 2.260394 46 1 0 3.071254 -0.036777 -1.379409 47 1 0 7.237965 -0.292093 1.280017 48 1 0 5.220022 0.695973 -2.379651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413940 0.000000 3 F 8.727466 4.677321 0.000000 4 O 4.629492 4.257658 6.293619 0.000000 5 N 5.098997 3.581396 6.179614 2.942347 0.000000 6 N 2.557379 5.298211 8.705143 3.123266 4.783590 7 N 5.971182 4.710911 6.524344 2.793997 1.353112 8 N 7.173990 4.926443 6.349655 4.795033 2.186854 9 N 9.348856 12.792383 15.772023 9.516811 11.015976 10 C 3.871023 2.880918 5.665529 1.407194 2.479773 11 C 2.835689 3.086722 6.355413 2.391053 3.840990 12 C 3.691225 2.937691 6.376814 2.406401 1.451556 13 C 5.019050 2.367433 4.130798 2.419120 2.910265 14 C 3.908701 4.111554 6.392264 2.805870 5.027494 15 C 1.748193 4.122321 7.824131 3.031766 4.305495 16 C 5.218314 1.355598 3.584308 3.730896 3.452254 17 C 6.257523 3.611413 3.608743 2.749304 3.664756 18 C 2.536375 6.221547 9.963209 4.402793 5.641195 19 C 6.514558 2.335336 2.342395 4.862852 4.491410 20 C 7.392226 4.105080 2.352107 4.136527 4.656859 21 C 5.972760 3.771871 6.071133 4.211149 1.341049 22 C 1.717355 5.977253 10.133160 5.150043 5.875213 23 C 7.476313 3.587391 1.340834 4.990295 4.980507 24 C 3.983446 7.597670 11.123679 5.188350 6.580135 25 C 7.105406 5.335840 6.584238 4.033983 2.090056 26 C 4.708666 8.687603 12.423891 6.558635 7.723002 27 C 4.970297 8.012525 11.062272 4.886934 6.621584 28 C 6.081329 9.957003 13.526576 7.472845 8.726906 29 C 6.287531 9.371958 12.282709 6.052467 7.765653 30 C 6.763554 10.268229 13.466259 7.258759 8.749349 31 C 8.194022 11.661541 14.730448 8.484759 9.984230 32 H 2.772071 2.335263 6.046383 3.301879 4.109868 33 H 3.317106 3.871190 7.430788 2.586395 2.073470 34 H 3.411130 2.283584 6.344908 3.352064 2.059638 35 H 4.371171 4.959553 6.957136 2.512757 5.185424 36 H 4.780700 3.942987 5.467288 3.089035 5.179462 37 H 3.807692 4.623164 7.074731 3.835843 5.939916 38 H 5.232216 4.595135 6.398137 0.976011 2.459570 39 H 6.472893 4.486151 4.493527 2.329893 3.869695 40 H 6.909625 2.573398 2.606749 5.833559 5.187409 41 H 8.350065 5.187868 2.590497 4.760317 5.457768 42 H 5.867931 3.395198 6.095133 4.882371 2.130106 43 H 2.453498 6.788324 11.091061 6.194402 6.701933 44 H 8.044789 6.338309 7.077350 4.632180 3.131253 45 H 4.440231 8.666162 12.658633 7.062021 7.989700 46 H 4.894425 7.388751 10.139350 3.945877 5.945570 47 H 6.782904 10.817328 14.519649 8.515229 9.643503 48 H 7.108961 9.845669 12.403028 6.197073 8.051873 6 7 8 9 10 6 N 0.000000 7 N 5.084561 0.000000 8 N 6.935749 2.249906 0.000000 9 N 7.606443 10.634708 12.605754 0.000000 10 C 3.216430 2.984099 4.494872 10.348858 0.000000 11 C 2.491176 4.463483 5.934801 10.037030 1.559718 12 C 3.546505 2.433684 3.607596 10.362040 1.545764 13 C 4.662422 3.417778 4.391535 11.797836 1.534757 14 C 3.024443 5.388731 7.020302 10.091696 2.551517 15 C 1.293357 4.905449 6.489945 8.862121 2.557076 16 C 5.502513 4.287691 4.645188 12.888109 2.568997 17 C 5.496873 3.710200 4.724940 12.203557 2.549087 18 C 1.379909 5.995429 7.738653 6.860875 4.433920 19 C 6.833179 5.207877 5.190190 14.189422 3.858819 20 C 6.829346 4.729274 5.258684 13.560727 3.840435 21 C 6.024032 2.196484 1.320058 12.195064 3.600316 22 C 2.309568 6.495414 7.944028 7.766911 4.815437 23 C 7.382129 5.366385 5.454935 14.471603 4.324696 24 C 2.457031 6.693677 8.571190 5.386619 5.536693 25 C 6.388200 1.319920 1.353273 11.664423 4.129344 26 C 3.740957 7.888211 9.657162 4.826671 6.828677 27 C 2.829904 6.457860 8.516647 4.829597 5.578410 28 C 4.874492 8.731540 10.567752 3.505642 7.920658 29 C 4.213137 7.459460 9.533073 3.508063 6.867727 30 C 5.067357 8.543371 10.514314 2.591481 7.941491 31 C 6.467430 9.670804 11.646923 1.157153 9.261452 32 H 3.324563 4.976110 6.088685 10.929806 2.141025 33 H 2.925368 2.735363 4.162076 9.377437 2.157507 34 H 4.015459 3.306010 3.916979 11.035266 2.189984 35 H 2.792050 5.289802 7.163190 9.303511 2.824037 36 H 4.060264 5.513631 6.979512 11.051418 2.769689 37 H 3.260216 6.393719 7.979012 10.144043 3.499927 38 H 3.773295 1.949165 4.078492 9.660675 1.942108 39 H 5.276776 3.571332 4.975667 11.510017 2.712206 40 H 7.560051 6.037042 5.733415 15.022762 4.719375 41 H 7.578119 5.312200 5.854582 13.983573 4.712634 42 H 6.367717 3.225833 2.147876 12.797043 4.006036 43 H 3.351577 7.356317 8.688661 7.734873 5.835411 44 H 7.100710 2.100557 2.148724 11.833491 4.965857 45 H 4.100714 8.320618 9.935115 5.628272 7.128138 46 H 2.447001 5.690785 7.834488 5.649326 4.784853 47 H 5.840427 9.691834 11.453837 3.485193 8.904168 48 H 4.842040 7.572736 9.707500 3.489292 7.186103 11 12 13 14 15 11 C 0.000000 12 C 2.545702 0.000000 13 C 2.524842 2.529750 0.000000 14 C 1.531635 3.902665 3.081354 0.000000 15 C 1.507713 2.900976 3.873693 2.487034 0.000000 16 C 3.155168 3.091965 1.391362 3.839840 4.479385 17 C 3.564880 3.642617 1.393739 3.630169 4.919961 18 C 3.675723 4.425860 5.906201 4.279219 2.219701 19 C 4.430906 4.393521 2.446711 4.858335 5.813636 20 C 4.734900 4.803209 2.435082 4.686511 6.166834 21 C 4.900254 2.535335 3.614224 6.120942 5.428629 22 C 3.916029 4.578431 6.193722 4.752201 2.437146 23 C 5.060741 5.080100 2.789970 5.189792 6.517696 24 C 4.940257 5.535162 7.038537 5.331910 3.584545 25 C 5.646290 3.480419 4.222302 6.573239 6.157253 26 C 6.166866 6.686860 8.335258 6.593909 4.727449 27 C 5.213477 5.752841 7.037644 5.384112 4.115841 28 C 7.355414 7.802802 9.433063 7.668845 5.972847 29 C 6.573509 7.016143 8.304100 6.652763 5.499789 30 C 7.534165 7.950293 9.423423 7.698312 6.299716 31 C 8.913030 9.273055 10.724976 9.009227 7.715460 32 H 1.093051 2.825164 2.625365 2.152487 2.109037 33 H 2.802372 1.090984 3.463388 4.142712 2.580187 34 H 2.759043 1.088579 2.833735 4.233349 3.103713 35 H 2.162721 4.170858 3.552216 1.089511 2.740621 36 H 2.173471 4.245138 2.715288 1.091657 3.442850 37 H 2.164860 4.701420 4.020899 1.092154 2.716852 38 H 3.224049 2.416977 2.741590 3.771935 3.756883 39 H 3.754348 3.879170 2.126808 3.632650 4.952026 40 H 5.140420 5.073985 3.421969 5.636937 6.449109 41 H 5.619504 5.714008 3.420682 5.390673 7.028496 42 H 5.086598 2.874381 3.921408 6.396358 5.604909 43 H 4.950532 5.459197 7.195881 5.791690 3.496404 44 H 6.496729 4.463917 5.020917 7.290915 7.000081 45 H 6.352877 6.882124 8.608411 6.891847 4.856373 46 H 4.557111 5.133079 6.183583 4.633117 3.704263 47 H 8.295557 8.715184 10.420521 8.639352 6.870150 48 H 7.034844 7.432844 8.546299 6.987340 6.129340 16 17 18 19 20 16 C 0.000000 17 C 2.366220 0.000000 18 C 6.627327 6.823267 0.000000 19 C 1.381672 2.781102 7.984493 0.000000 20 C 2.749702 1.389413 8.153584 2.420734 0.000000 21 C 3.731542 4.304909 6.802697 4.489012 4.982045 22 C 6.646841 7.299003 1.365079 7.993240 8.557391 23 C 2.360517 2.382856 8.638801 1.384101 1.383063 24 C 7.899436 7.800987 1.474468 9.250707 9.167720 25 C 4.867266 4.342177 7.252096 5.535110 5.064584 26 C 9.113362 9.158985 2.509429 10.476765 10.520943 27 C 8.086063 7.571374 2.481130 9.391820 8.944946 28 C 10.303604 10.148983 3.777974 11.661012 11.525517 29 C 9.403812 8.736932 3.759408 10.693174 10.101308 30 C 10.438201 9.964491 4.269420 11.763755 11.339710 31 C 11.786517 11.184683 5.703729 13.098267 12.551153 32 H 2.730787 3.837074 4.309592 3.951260 4.796492 33 H 4.128582 4.489582 3.604164 5.458149 5.741668 34 H 2.887930 4.130072 4.745919 4.162485 5.119979 35 H 4.569816 3.850788 4.088842 5.593469 5.006419 36 H 3.392500 3.002759 5.345004 4.174262 3.849468 37 H 4.555014 4.628423 4.297881 5.515083 5.574226 38 H 4.022838 2.915917 4.929496 5.081032 4.234492 39 H 3.345315 1.082583 6.623819 3.863611 2.147283 40 H 2.150413 3.863347 8.628942 1.082299 3.406033 41 H 3.832639 2.164017 8.929750 3.393990 1.083064 42 H 3.661486 4.795044 7.066004 4.345299 5.351617 43 H 7.565894 8.338420 2.208169 8.900359 9.582949 44 H 5.754088 4.893449 7.966557 6.317118 5.521806 45 H 9.241748 9.553351 2.738811 10.604914 10.887288 46 H 7.316630 6.606018 2.665390 8.579986 7.970429 47 H 11.238339 11.181203 4.653099 12.603326 12.555632 48 H 9.737588 8.813646 4.626521 10.974420 10.147383 21 22 23 24 25 21 C 0.000000 22 C 6.872328 0.000000 23 C 5.040224 8.835920 0.000000 24 C 7.780720 2.537848 9.793310 0.000000 25 C 2.088724 7.682073 5.596832 7.927624 0.000000 26 C 8.851205 3.029011 11.093319 1.398870 9.073610 27 C 7.893922 3.766686 9.745574 1.398248 7.680630 28 C 9.872026 4.410010 12.194875 2.419414 9.879923 29 C 9.020864 4.948467 10.978193 2.418855 8.613314 30 C 9.952345 5.211774 12.146928 2.795141 9.673886 31 C 11.174907 6.622599 13.421258 4.229468 10.743791 32 H 4.940329 4.218172 4.816270 5.690580 6.035868 33 H 3.203996 3.834148 6.119808 4.610692 3.872135 34 H 2.647907 4.583285 5.105784 6.000717 4.137593 35 H 6.393704 4.855834 5.747611 4.890038 6.520315 36 H 6.151794 5.777701 4.339901 6.393381 6.578606 37 H 7.002208 4.627259 5.942166 5.361309 7.592053 38 H 3.700184 5.677762 5.132104 5.603293 3.168352 39 H 4.700536 7.289600 3.369226 7.431802 4.300136 40 H 4.990174 8.486519 2.159425 9.959689 6.274110 41 H 5.773467 9.434888 2.139203 9.849063 5.539936 42 H 1.080647 6.928779 5.134098 8.161517 3.147658 43 H 7.611872 1.079200 9.806367 2.942143 8.490739 44 H 3.132846 8.509241 6.185912 8.501696 1.080572 45 H 9.036269 2.733871 11.337869 2.159195 9.486315 46 H 7.259000 4.025825 8.837004 2.141303 6.934087 47 H 10.743030 5.072314 13.186823 3.402289 10.812260 48 H 9.318670 5.888484 11.128565 3.401745 8.677125 26 27 28 29 30 26 C 0.000000 27 C 2.408574 0.000000 28 C 1.383433 2.783139 0.000000 29 C 2.781818 1.384393 2.419262 0.000000 30 C 2.406591 2.407377 1.398109 1.397184 0.000000 31 C 3.717809 3.719741 2.452867 2.453941 1.434328 32 H 6.808460 6.135553 8.073519 7.512770 8.385469 33 H 5.714937 4.872034 6.800144 6.106551 6.972233 34 H 7.043401 6.428671 8.251835 7.732336 8.559719 35 H 6.211286 4.691537 7.151898 5.874352 7.011188 36 H 7.674015 6.366954 8.731836 7.603654 8.705024 37 H 6.499620 5.571340 7.600223 6.819818 7.743761 38 H 6.939581 5.220334 7.781095 6.289356 7.501734 39 H 8.819279 7.023280 9.701493 8.096211 9.383477 40 H 11.126404 10.210031 12.359751 11.538779 12.552782 41 H 11.226739 9.498788 12.159814 10.578377 11.868506 42 H 9.162238 8.439417 10.264392 9.622900 10.477571 43 H 2.920039 4.307517 4.253596 5.307481 5.289178 44 H 9.647284 8.104205 10.342030 8.914166 10.009024 45 H 1.084009 3.396582 2.130145 3.865726 3.383177 46 H 3.385366 1.082807 3.865860 2.147024 3.393261 47 H 2.145640 3.866938 1.083813 3.400577 2.153430 48 H 3.865703 2.146283 3.400577 1.083896 2.152303 31 32 33 34 35 31 C 0.000000 32 H 9.790530 0.000000 33 H 8.289517 3.275093 0.000000 34 H 9.922507 2.612453 1.778343 0.000000 35 H 8.257814 3.057053 4.235657 4.728926 0.000000 36 H 9.988475 2.501792 4.714900 4.539516 1.774151 37 H 9.059047 2.479690 4.852382 4.875126 1.772707 38 H 8.667149 4.038451 2.589055 3.468215 3.463419 39 H 10.534439 4.296036 4.529342 4.590415 3.535624 40 H 13.914237 4.478200 6.132900 4.638622 6.465802 41 H 13.017539 5.774431 6.598057 6.122294 5.567817 42 H 11.747240 4.898749 3.588994 2.548149 6.825382 43 H 6.629345 5.152964 4.678293 5.368411 5.910265 44 H 10.980550 6.968584 4.767096 5.189643 7.120721 45 H 4.581105 6.840213 5.936114 7.075417 6.668695 46 H 4.598171 5.563967 4.366059 5.911415 3.845557 47 H 2.671405 8.952455 7.697422 9.098155 8.166972 48 H 2.672972 8.039803 6.583640 8.247573 6.097043 36 37 38 39 40 36 H 0.000000 37 H 1.770539 0.000000 38 H 3.973961 4.806797 0.000000 39 H 3.137203 4.687011 2.432538 0.000000 40 H 4.983703 6.165838 6.056548 4.945815 0.000000 41 H 4.510238 6.275983 4.787487 2.500673 4.291340 42 H 6.417954 7.175449 4.527955 5.364402 4.625410 43 H 6.812765 5.587037 6.673195 8.350431 9.325056 44 H 7.262578 8.340979 3.693446 4.688237 7.090290 45 H 7.978414 6.699140 7.476619 9.325339 11.165171 46 H 5.542429 4.970809 4.293309 6.001520 9.451460 47 H 9.714165 8.507734 8.816655 10.760127 13.263878 48 H 7.852908 7.240695 6.361150 8.066262 11.878616 41 42 43 44 45 41 H 0.000000 42 H 6.231451 0.000000 43 H 10.479436 7.595940 0.000000 44 H 5.809078 4.162813 9.320014 0.000000 45 H 11.663060 9.223751 2.263209 10.142451 0.000000 46 H 8.478936 7.871537 4.773930 7.332213 4.286835 47 H 13.211060 11.087480 4.706302 11.281815 2.454654 48 H 10.521552 10.012815 6.327343 8.856403 4.949586 46 47 48 46 H 0.000000 47 H 4.949667 0.000000 48 H 2.480848 4.294361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749856 0.0629039 0.0597173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.0324767185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000152 -0.000176 0.000513 Rot= 1.000000 0.000040 -0.000011 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910453 A.U. after 8 cycles NFock= 8 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 0.000013836 -0.000006515 0.000002630 2 9 -0.000034993 -0.000008031 0.000009800 3 9 0.000010090 -0.000000358 0.000000767 4 8 0.000032178 -0.000020256 0.000035173 5 7 -0.000042147 0.000006541 -0.000108523 6 7 -0.000021920 0.000030397 -0.000017403 7 7 0.000046540 -0.000030264 -0.000046491 8 7 -0.000026597 0.000026973 0.000048740 9 7 0.000025148 0.000013630 -0.000004669 10 6 -0.000023681 0.000041655 -0.000015894 11 6 0.000005212 -0.000041264 0.000027693 12 6 0.000052785 0.000032293 0.000030529 13 6 -0.000000743 -0.000006626 -0.000030593 14 6 0.000004921 -0.000003569 -0.000015283 15 6 -0.000011537 -0.000029663 0.000007995 16 6 -0.000044185 -0.000007568 0.000009846 17 6 -0.000018275 0.000002957 -0.000012913 18 6 0.000009572 -0.000039274 0.000013717 19 6 0.000037582 -0.000001857 0.000036110 20 6 0.000010583 0.000008700 -0.000002656 21 6 0.000001643 0.000034629 0.000039715 22 6 -0.000000715 0.000016963 -0.000008768 23 6 -0.000014180 0.000007387 -0.000017505 24 6 0.000006412 -0.000002718 0.000021645 25 6 0.000003439 -0.000071143 0.000051922 26 6 0.000024381 -0.000006292 0.000030032 27 6 0.000019986 0.000026753 -0.000071382 28 6 0.000010603 -0.000015787 0.000044632 29 6 -0.000027728 0.000005560 -0.000029630 30 6 0.000002435 0.000011752 -0.000013384 31 6 -0.000060166 -0.000025459 0.000012153 32 1 0.000035420 0.000022720 -0.000027161 33 1 -0.000007979 0.000017147 0.000017519 34 1 -0.000003899 0.000001640 -0.000023408 35 1 -0.000000070 -0.000006437 -0.000010189 36 1 0.000005891 0.000005882 0.000003120 37 1 -0.000008804 0.000009760 0.000000786 38 1 -0.000015156 0.000008112 0.000025420 39 1 -0.000008249 -0.000002329 -0.000004094 40 1 -0.000007825 -0.000003731 0.000003775 41 1 -0.000003570 0.000001577 -0.000008995 42 1 -0.000003532 -0.000000266 -0.000010494 43 1 0.000007355 -0.000001985 0.000003998 44 1 0.000004775 -0.000012365 0.000003398 45 1 0.000003024 0.000006093 -0.000005301 46 1 0.000024601 0.000005911 0.000001393 47 1 -0.000003097 -0.000004868 0.000010978 48 1 -0.000009365 0.000003592 -0.000008748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108523 RMS 0.000024208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076265 RMS 0.000020038 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= -7.72D-07 DEPred=-1.10D-06 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.2426D-01 3.0736D-02 Trust test= 7.05D-01 RLast= 1.02D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00341 0.00460 0.00578 0.00681 0.00713 Eigenvalues --- 0.01008 0.01104 0.01255 0.01519 0.01608 Eigenvalues --- 0.01629 0.01637 0.01705 0.01802 0.01840 Eigenvalues --- 0.02012 0.02119 0.02124 0.02175 0.02180 Eigenvalues --- 0.02202 0.02211 0.02211 0.02218 0.02227 Eigenvalues --- 0.02237 0.02243 0.02265 0.02270 0.02303 Eigenvalues --- 0.02306 0.02317 0.02400 0.02457 0.02521 Eigenvalues --- 0.02563 0.02580 0.02921 0.03877 0.04826 Eigenvalues --- 0.04875 0.05354 0.05578 0.05650 0.05711 Eigenvalues --- 0.05839 0.06626 0.07477 0.09289 0.12808 Eigenvalues --- 0.14015 0.15879 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16018 0.16080 0.16221 0.16904 Eigenvalues --- 0.17523 0.18967 0.19430 0.21725 0.22196 Eigenvalues --- 0.22442 0.22900 0.23244 0.23640 0.23954 Eigenvalues --- 0.24220 0.24397 0.24678 0.24902 0.24991 Eigenvalues --- 0.25000 0.25000 0.25104 0.25229 0.26327 Eigenvalues --- 0.27228 0.27672 0.28720 0.29503 0.29858 Eigenvalues --- 0.29996 0.31662 0.32690 0.33718 0.34554 Eigenvalues --- 0.34645 0.34723 0.34814 0.34940 0.35261 Eigenvalues --- 0.35341 0.35428 0.35520 0.35524 0.35623 Eigenvalues --- 0.35681 0.35708 0.35809 0.35914 0.36113 Eigenvalues --- 0.36151 0.39740 0.40560 0.42163 0.42652 Eigenvalues --- 0.43230 0.43289 0.44919 0.46007 0.46698 Eigenvalues --- 0.46855 0.47113 0.47511 0.47839 0.47991 Eigenvalues --- 0.48241 0.48541 0.49457 0.50502 0.52277 Eigenvalues --- 0.52729 0.53054 0.55045 0.55968 0.60620 Eigenvalues --- 0.62742 0.66200 1.29870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.57607465D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42646 0.07683 -0.15721 -0.18313 -0.05509 RFO-DIIS coefs: -0.04820 -0.05966 Iteration 1 RMS(Cart)= 0.00164736 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30361 0.00001 -0.00029 0.00021 -0.00008 3.30353 R2 3.24533 -0.00000 0.00003 0.00003 0.00007 3.24540 R3 2.56171 -0.00000 -0.00007 0.00007 -0.00000 2.56171 R4 2.53381 -0.00001 0.00011 -0.00016 -0.00005 2.53376 R5 2.65921 -0.00004 0.00011 -0.00017 -0.00006 2.65915 R6 1.84439 0.00001 0.00005 -0.00002 0.00003 1.84443 R7 2.55701 -0.00004 0.00001 -0.00000 0.00001 2.55702 R8 2.74304 -0.00002 0.00022 -0.00023 -0.00001 2.74303 R9 2.53422 0.00003 -0.00011 0.00012 0.00001 2.53423 R10 2.44409 0.00002 0.00003 -0.00003 -0.00000 2.44409 R11 2.60765 0.00003 -0.00019 0.00017 -0.00002 2.60763 R12 2.49429 -0.00001 0.00004 -0.00004 -0.00001 2.49428 R13 2.49455 -0.00004 0.00004 -0.00010 -0.00006 2.49449 R14 2.55731 0.00003 -0.00016 0.00013 -0.00003 2.55728 R15 2.18670 0.00003 -0.00004 0.00003 -0.00001 2.18669 R16 2.94744 0.00004 -0.00025 0.00041 0.00016 2.94760 R17 2.92107 0.00000 -0.00009 0.00002 -0.00006 2.92101 R18 2.90027 0.00008 -0.00025 0.00042 0.00016 2.90043 R19 2.89437 0.00001 -0.00011 0.00018 0.00007 2.89444 R20 2.84917 0.00001 -0.00002 0.00006 0.00004 2.84921 R21 2.06557 -0.00005 0.00012 -0.00017 -0.00005 2.06551 R22 2.06166 -0.00000 0.00001 0.00000 0.00001 2.06167 R23 2.05712 -0.00002 0.00008 -0.00009 -0.00001 2.05711 R24 2.62929 0.00007 -0.00000 0.00013 0.00013 2.62943 R25 2.63378 0.00003 -0.00019 0.00017 -0.00002 2.63377 R26 2.05888 0.00000 -0.00003 0.00002 -0.00002 2.05886 R27 2.06293 -0.00001 0.00007 -0.00007 -0.00001 2.06293 R28 2.06387 -0.00001 0.00004 -0.00005 -0.00001 2.06386 R29 2.61098 -0.00002 0.00004 -0.00009 -0.00005 2.61093 R30 2.62561 -0.00001 0.00011 -0.00009 0.00002 2.62563 R31 2.04578 -0.00000 0.00002 -0.00002 0.00000 2.04579 R32 2.57963 -0.00001 0.00008 -0.00008 -0.00000 2.57962 R33 2.78634 0.00002 -0.00005 0.00011 0.00006 2.78640 R34 2.61557 0.00002 -0.00005 0.00010 0.00005 2.61562 R35 2.04525 0.00001 -0.00003 0.00004 0.00001 2.04526 R36 2.61361 -0.00000 -0.00010 0.00005 -0.00004 2.61357 R37 2.04669 0.00001 -0.00005 0.00006 0.00001 2.04671 R38 2.04213 -0.00001 0.00003 -0.00002 0.00001 2.04213 R39 2.03939 0.00001 -0.00004 0.00006 0.00002 2.03941 R40 2.64348 0.00002 -0.00006 0.00006 0.00000 2.64348 R41 2.64231 0.00007 -0.00023 0.00032 0.00009 2.64239 R42 2.04199 -0.00001 0.00001 -0.00001 -0.00000 2.04198 R43 2.61431 -0.00003 0.00003 -0.00011 -0.00007 2.61424 R44 2.04848 -0.00001 0.00004 -0.00001 0.00003 2.04851 R45 2.61612 -0.00004 0.00013 -0.00017 -0.00004 2.61609 R46 2.04621 -0.00002 0.00008 -0.00011 -0.00003 2.04618 R47 2.64204 0.00005 -0.00012 0.00018 0.00007 2.64211 R48 2.04811 0.00000 -0.00001 0.00003 0.00002 2.04813 R49 2.64029 0.00002 -0.00010 0.00009 -0.00001 2.64029 R50 2.04827 0.00001 -0.00002 0.00006 0.00003 2.04830 R51 2.71049 -0.00004 0.00014 -0.00016 -0.00003 2.71046 A1 1.55984 0.00001 -0.00001 0.00005 0.00005 1.55988 A2 1.88119 -0.00005 -0.00015 -0.00015 -0.00030 1.88089 A3 2.10051 -0.00002 0.00024 -0.00021 0.00003 2.10054 A4 1.90640 0.00005 -0.00014 0.00026 0.00012 1.90651 A5 2.27565 -0.00002 -0.00006 -0.00004 -0.00011 2.27554 A6 1.95871 -0.00001 -0.00003 0.00010 0.00007 1.95878 A7 1.79531 -0.00007 0.00005 -0.00016 -0.00011 1.79520 A8 1.79343 -0.00004 -0.00009 0.00014 0.00006 1.79349 A9 1.87246 -0.00002 -0.00012 0.00000 -0.00012 1.87234 A10 1.90359 -0.00003 0.00007 -0.00048 -0.00041 1.90317 A11 1.92952 0.00001 0.00009 -0.00005 0.00004 1.92957 A12 1.92192 0.00004 0.00027 0.00000 0.00027 1.92218 A13 1.90859 0.00000 -0.00019 0.00036 0.00017 1.90876 A14 1.92704 -0.00000 -0.00011 0.00016 0.00005 1.92709 A15 1.94167 -0.00002 -0.00025 0.00017 -0.00007 1.94159 A16 1.97107 0.00002 0.00010 -0.00001 0.00008 1.97116 A17 1.85514 0.00000 0.00022 -0.00018 0.00004 1.85518 A18 1.91678 -0.00001 0.00003 -0.00003 -0.00000 1.91678 A19 1.90318 0.00001 -0.00009 0.00013 0.00004 1.90322 A20 1.87271 -0.00000 -0.00000 -0.00008 -0.00009 1.87263 A21 1.94800 -0.00006 0.00020 -0.00046 -0.00026 1.94774 A22 1.89269 0.00001 0.00019 -0.00014 0.00005 1.89274 A23 1.87616 0.00002 -0.00021 0.00019 -0.00002 1.87614 A24 1.89524 0.00002 -0.00005 0.00011 0.00006 1.89530 A25 1.94228 0.00002 -0.00017 0.00021 0.00004 1.94232 A26 1.90863 -0.00001 0.00005 0.00009 0.00014 1.90877 A27 2.14183 0.00006 -0.00026 0.00031 0.00006 2.14189 A28 2.11089 -0.00003 0.00015 -0.00018 -0.00003 2.11085 A29 2.03045 -0.00003 0.00011 -0.00013 -0.00002 2.03043 A30 1.92080 0.00002 -0.00014 0.00010 -0.00004 1.92076 A31 1.93346 -0.00001 -0.00005 0.00003 -0.00002 1.93344 A32 1.92103 -0.00001 0.00007 -0.00007 0.00000 1.92103 A33 1.89993 -0.00000 -0.00000 0.00001 0.00001 1.89994 A34 1.89702 -0.00000 0.00006 -0.00000 0.00006 1.89708 A35 1.89089 0.00000 0.00007 -0.00007 -0.00000 1.89088 A36 1.98289 -0.00001 0.00009 -0.00014 -0.00005 1.98284 A37 2.11112 0.00002 -0.00000 0.00011 0.00011 2.11123 A38 2.18889 -0.00001 -0.00007 0.00002 -0.00006 2.18883 A39 2.07766 0.00005 -0.00011 0.00022 0.00011 2.07777 A40 2.04398 -0.00005 0.00019 -0.00026 -0.00008 2.04390 A41 2.16154 0.00000 -0.00008 0.00005 -0.00003 2.16151 A42 2.13061 0.00002 -0.00005 0.00008 0.00003 2.13064 A43 2.05653 0.00000 0.00006 -0.00009 -0.00003 2.05650 A44 2.09601 -0.00002 -0.00001 0.00001 0.00000 2.09602 A45 1.99963 -0.00000 0.00000 -0.00002 -0.00002 1.99961 A46 2.07301 0.00004 -0.00019 0.00027 0.00008 2.07309 A47 2.21053 -0.00004 0.00019 -0.00025 -0.00006 2.21047 A48 2.04523 0.00001 -0.00001 0.00004 0.00003 2.04526 A49 2.11323 0.00000 0.00000 0.00003 0.00003 2.11325 A50 2.12473 -0.00001 0.00001 -0.00007 -0.00006 2.12467 A51 2.06845 -0.00000 -0.00002 0.00001 -0.00001 2.06845 A52 2.12328 0.00000 -0.00004 0.00006 0.00002 2.12330 A53 2.09145 0.00000 0.00006 -0.00007 -0.00001 2.09144 A54 1.92903 -0.00000 0.00015 -0.00026 -0.00011 1.92892 A55 2.14370 0.00001 0.00015 0.00002 0.00016 2.14386 A56 2.21045 -0.00000 -0.00030 0.00024 -0.00006 2.21039 A57 1.92369 0.00001 -0.00005 0.00001 -0.00005 1.92364 A58 2.11077 -0.00000 -0.00002 0.00009 0.00007 2.11084 A59 2.24871 -0.00001 0.00007 -0.00009 -0.00002 2.24869 A60 2.06888 -0.00000 -0.00007 0.00005 -0.00003 2.06886 A61 2.08423 -0.00000 0.00002 0.00000 0.00002 2.08425 A62 2.13007 0.00001 0.00005 -0.00005 0.00000 2.13007 A63 2.12369 -0.00005 0.00026 -0.00036 -0.00010 2.12359 A64 2.08467 0.00004 -0.00017 0.00023 0.00007 2.08474 A65 2.07482 0.00001 -0.00009 0.00013 0.00003 2.07486 A66 2.00058 0.00007 0.00003 0.00002 0.00004 2.00062 A67 2.12555 -0.00004 0.00004 -0.00010 -0.00007 2.12548 A68 2.15705 -0.00002 -0.00006 0.00009 0.00003 2.15708 A69 2.10866 -0.00001 0.00005 -0.00007 -0.00002 2.10864 A70 2.09967 0.00001 -0.00004 0.00004 0.00000 2.09967 A71 2.07483 0.00000 -0.00001 0.00003 0.00001 2.07485 A72 2.10742 -0.00000 0.00000 -0.00004 -0.00003 2.10738 A73 2.07301 0.00001 -0.00007 0.00008 0.00001 2.07302 A74 2.10276 -0.00001 0.00007 -0.00005 0.00002 2.10278 A75 2.09108 -0.00002 0.00011 -0.00010 0.00001 2.09109 A76 2.10051 -0.00001 0.00005 -0.00006 -0.00001 2.10050 A77 2.09158 0.00002 -0.00016 0.00016 0.00000 2.09159 A78 2.09217 -0.00002 0.00015 -0.00015 0.00000 2.09217 A79 2.10003 0.00000 -0.00003 0.00001 -0.00002 2.10001 A80 2.09099 0.00002 -0.00013 0.00014 0.00001 2.09100 A81 2.09220 0.00004 -0.00022 0.00023 0.00001 2.09222 A82 2.09417 -0.00001 0.00011 -0.00011 -0.00001 2.09416 A83 2.09681 -0.00002 0.00011 -0.00012 -0.00001 2.09681 A84 3.14063 -0.00001 0.00003 -0.00063 -0.00060 3.14003 A85 3.14122 -0.00001 0.00005 -0.00057 -0.00051 3.14070 D1 0.00639 0.00000 -0.00002 0.00009 0.00007 0.00646 D2 3.12363 0.00000 0.00031 -0.00021 0.00009 3.12372 D3 -0.00460 -0.00001 0.00012 -0.00030 -0.00018 -0.00478 D4 3.13095 0.00000 0.00001 0.00008 0.00009 3.13104 D5 -2.80132 -0.00000 -0.00189 0.00084 -0.00106 -2.80237 D6 -0.71995 0.00001 -0.00161 0.00057 -0.00103 -0.72098 D7 1.40203 -0.00000 -0.00164 0.00043 -0.00121 1.40082 D8 3.10903 0.00000 0.00055 0.00041 0.00096 3.10999 D9 0.00174 -0.00000 -0.00040 0.00034 -0.00007 0.00167 D10 -0.99096 0.00001 0.00179 0.00071 0.00250 -0.98846 D11 1.09604 0.00001 0.00197 0.00047 0.00244 1.09848 D12 -3.12540 0.00002 0.00201 0.00061 0.00263 -3.12278 D13 2.10810 0.00002 0.00298 0.00080 0.00378 2.11188 D14 -2.08808 0.00002 0.00315 0.00057 0.00372 -2.08436 D15 -0.02634 0.00003 0.00320 0.00070 0.00391 -0.02244 D16 -0.00633 -0.00000 0.00045 -0.00049 -0.00005 -0.00637 D17 3.14085 -0.00000 0.00016 -0.00016 0.00000 3.14086 D18 -3.10905 -0.00001 -0.00065 -0.00057 -0.00122 -3.11027 D19 0.03813 -0.00001 -0.00094 -0.00023 -0.00117 0.03696 D20 -0.00626 0.00000 -0.00008 0.00014 0.00006 -0.00620 D21 -3.12223 0.00000 -0.00043 0.00046 0.00003 -3.12220 D22 0.00263 -0.00001 0.00018 -0.00039 -0.00021 0.00242 D23 -3.13335 -0.00000 0.00001 -0.00010 -0.00010 -3.13344 D24 0.00337 0.00001 0.00025 -0.00008 0.00016 0.00354 D25 3.14133 0.00000 0.00009 0.00003 0.00012 3.14145 D26 0.00779 0.00001 -0.00027 0.00041 0.00014 0.00793 D27 -3.13966 0.00000 0.00003 0.00006 0.00009 -3.13957 D28 -0.00703 -0.00001 0.00001 -0.00020 -0.00019 -0.00723 D29 3.13827 -0.00000 0.00017 -0.00031 -0.00015 3.13812 D30 -0.89955 -0.00002 -0.00099 -0.00025 -0.00124 -0.90080 D31 1.26518 -0.00002 -0.00107 -0.00017 -0.00124 1.26394 D32 -2.96917 -0.00002 -0.00088 -0.00039 -0.00128 -2.97045 D33 -2.96911 0.00001 -0.00115 0.00032 -0.00083 -2.96994 D34 -0.80438 0.00001 -0.00123 0.00041 -0.00082 -0.80520 D35 1.24446 0.00001 -0.00104 0.00019 -0.00086 1.24360 D36 1.19370 -0.00001 -0.00106 -0.00011 -0.00117 1.19253 D37 -2.92476 -0.00002 -0.00114 -0.00003 -0.00116 -2.92592 D38 -0.87592 -0.00001 -0.00095 -0.00025 -0.00120 -0.87712 D39 1.17475 0.00001 0.00030 -0.00012 0.00018 1.17492 D40 -0.91075 0.00002 -0.00003 0.00027 0.00024 -0.91051 D41 -3.01245 -0.00000 0.00005 -0.00004 0.00000 -3.01244 D42 -3.05808 -0.00002 0.00034 -0.00040 -0.00006 -3.05813 D43 1.13961 -0.00000 0.00002 -0.00002 0.00000 1.13962 D44 -0.96208 -0.00002 0.00009 -0.00032 -0.00023 -0.96232 D45 -0.94873 0.00001 0.00020 0.00016 0.00036 -0.94837 D46 -3.03423 0.00002 -0.00012 0.00054 0.00042 -3.03380 D47 1.14726 0.00001 -0.00004 0.00023 0.00019 1.14745 D48 -3.08621 0.00001 -0.00039 0.00057 0.00019 -3.08602 D49 0.06215 0.00001 0.00001 -0.00008 -0.00007 0.06208 D50 1.13913 0.00002 -0.00018 0.00038 0.00021 1.13934 D51 -1.99570 0.00002 0.00022 -0.00027 -0.00005 -1.99575 D52 -0.97815 -0.00002 -0.00031 0.00004 -0.00027 -0.97842 D53 2.17021 -0.00003 0.00008 -0.00061 -0.00052 2.16969 D54 1.12280 0.00000 0.00026 0.00024 0.00050 1.12330 D55 -0.97915 0.00000 0.00039 0.00014 0.00053 -0.97862 D56 -3.06998 0.00001 0.00029 0.00026 0.00055 -3.06943 D57 -1.07240 -0.00000 0.00029 0.00015 0.00044 -1.07195 D58 3.10883 -0.00000 0.00042 0.00006 0.00048 3.10931 D59 1.01801 0.00000 0.00032 0.00017 0.00049 1.01850 D60 -3.11986 -0.00000 0.00033 0.00020 0.00053 -3.11933 D61 1.06137 -0.00000 0.00046 0.00010 0.00056 1.06193 D62 -1.02945 0.00000 0.00036 0.00022 0.00057 -1.02888 D63 1.94770 0.00001 -0.00005 -0.00003 -0.00007 1.94763 D64 -1.22127 0.00001 0.00032 -0.00037 -0.00005 -1.22132 D65 -2.15715 -0.00000 -0.00028 0.00017 -0.00011 -2.15726 D66 0.95706 -0.00000 0.00009 -0.00017 -0.00008 0.95698 D67 -0.09077 -0.00000 -0.00037 0.00026 -0.00011 -0.09088 D68 3.02344 0.00000 0.00000 -0.00009 -0.00009 3.02336 D69 0.00205 -0.00000 -0.00015 -0.00011 -0.00026 0.00179 D70 -3.13917 -0.00000 0.00005 -0.00028 -0.00023 -3.13939 D71 3.13717 0.00000 -0.00053 0.00052 -0.00002 3.13715 D72 -0.00405 0.00000 -0.00033 0.00035 0.00001 -0.00403 D73 3.13858 0.00001 -0.00009 0.00029 0.00020 3.13878 D74 0.00564 0.00001 -0.00001 0.00024 0.00023 0.00587 D75 0.00333 -0.00000 0.00029 -0.00032 -0.00003 0.00330 D76 -3.12960 0.00000 0.00037 -0.00037 -0.00001 -3.12961 D77 -3.13953 -0.00000 0.00034 -0.00031 0.00003 -3.13950 D78 0.00231 -0.00000 0.00022 -0.00021 0.00001 0.00232 D79 0.00169 -0.00000 0.00014 -0.00014 -0.00001 0.00169 D80 -3.13966 -0.00000 0.00002 -0.00005 -0.00002 -3.13968 D81 -0.00040 -0.00000 -0.00006 0.00010 0.00005 -0.00035 D82 -3.14114 0.00000 -0.00008 0.00010 0.00002 -3.14112 D83 3.13235 -0.00000 -0.00014 0.00016 0.00002 3.13237 D84 -0.00839 0.00000 -0.00016 0.00016 -0.00001 -0.00840 D85 0.00223 0.00001 -0.00019 0.00045 0.00026 0.00249 D86 -3.13271 0.00000 -0.00008 0.00004 -0.00004 -3.13275 D87 3.13768 0.00000 -0.00000 0.00014 0.00014 3.13782 D88 0.00274 -0.00000 0.00011 -0.00027 -0.00016 0.00257 D89 -3.02051 -0.00001 -0.00055 -0.00044 -0.00099 -3.02149 D90 0.12199 -0.00001 -0.00054 -0.00036 -0.00090 0.12109 D91 0.12746 -0.00000 -0.00074 -0.00011 -0.00086 0.12660 D92 -3.01323 -0.00000 -0.00073 -0.00004 -0.00077 -3.01401 D93 3.14153 -0.00000 0.00003 -0.00001 0.00002 3.14155 D94 0.00156 0.00000 0.00012 -0.00010 0.00002 0.00158 D95 -0.00031 -0.00000 0.00015 -0.00011 0.00004 -0.00027 D96 -3.14028 -0.00000 0.00023 -0.00020 0.00003 -3.14025 D97 3.14105 0.00000 -0.00007 0.00003 -0.00004 3.14101 D98 -0.00218 0.00000 -0.00016 0.00012 -0.00004 -0.00221 D99 -0.00137 0.00000 -0.00005 0.00003 -0.00002 -0.00139 D100 3.13858 -0.00000 -0.00013 0.00012 -0.00001 3.13857 D101 -3.13485 -0.00000 0.00000 -0.00001 -0.00001 -3.13485 D102 0.01530 -0.00000 0.00002 -0.00009 -0.00007 0.01523 D103 0.00585 -0.00000 -0.00001 -0.00008 -0.00009 0.00576 D104 -3.12719 -0.00000 0.00001 -0.00016 -0.00015 -3.12734 D105 3.13586 0.00000 -0.00002 0.00002 -0.00000 3.13586 D106 -0.00421 0.00000 -0.00003 0.00003 -0.00000 -0.00422 D107 -0.00485 0.00000 -0.00001 0.00010 0.00008 -0.00477 D108 3.13826 0.00000 -0.00002 0.00010 0.00008 3.13834 D109 -0.00293 0.00000 0.00002 0.00002 0.00004 -0.00289 D110 -3.14045 -0.00000 0.00001 -0.00002 -0.00000 -3.14045 D111 3.13023 0.00000 0.00000 0.00010 0.00010 3.13033 D112 -0.00729 0.00000 -0.00001 0.00006 0.00006 -0.00723 D113 0.00096 -0.00000 0.00002 -0.00004 -0.00002 0.00093 D114 -3.13958 -0.00000 -0.00002 0.00001 -0.00001 -3.13958 D115 3.14101 -0.00000 0.00003 -0.00005 -0.00002 3.14098 D116 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 D117 -0.00106 0.00000 -0.00001 0.00003 0.00002 -0.00105 D118 -3.14096 0.00000 0.00000 -0.00003 -0.00003 -3.14098 D119 3.13648 0.00000 -0.00001 0.00007 0.00006 3.13654 D120 -0.00342 0.00000 0.00001 0.00001 0.00002 -0.00340 D121 0.00204 -0.00000 -0.00001 -0.00002 -0.00002 0.00202 D122 -3.14125 0.00000 -0.00002 0.00004 0.00002 -3.14123 D123 -3.14061 -0.00000 0.00003 -0.00007 -0.00004 -3.14065 D124 -0.00071 -0.00000 0.00002 -0.00002 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006530 0.000006 NO RMS Displacement 0.001647 0.000004 NO Predicted change in Energy=-3.076166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742065 -1.756327 2.566933 2 9 0 -3.543270 -1.064366 1.752343 3 9 0 -7.012950 -1.084222 -1.384122 4 8 0 -0.862581 0.247503 -1.284580 5 7 0 -2.102399 2.038833 0.692195 6 7 0 1.537995 -1.033847 0.246526 7 7 0 -1.811901 2.731507 -0.433297 8 7 0 -3.463371 3.750403 0.705402 9 7 0 8.616111 1.012775 -1.643816 10 6 0 -1.549949 -0.226228 -0.151793 11 6 0 -0.892421 -1.580519 0.256289 12 6 0 -1.404512 0.802125 0.993030 13 6 0 -3.031659 -0.457888 -0.478312 14 6 0 -0.804571 -2.536682 -0.937046 15 6 0 0.471636 -1.408570 0.875199 16 6 0 -3.957802 -0.864326 0.477276 17 6 0 -3.517683 -0.274394 -1.771600 18 6 0 2.642755 -0.990605 1.072213 19 6 0 -5.295494 -1.082019 0.208700 20 6 0 -4.853358 -0.480527 -2.094058 21 6 0 -3.090830 2.661066 1.351180 22 6 0 2.398232 -1.348351 2.366686 23 6 0 -5.719990 -0.880707 -1.093255 24 6 0 3.937148 -0.570379 0.504671 25 6 0 -2.655531 3.745240 -0.380263 26 6 0 5.121358 -0.639448 1.246099 27 6 0 3.988698 -0.088606 -0.806994 28 6 0 6.325012 -0.232958 0.698591 29 6 0 5.188382 0.319528 -1.364377 30 6 0 6.364140 0.250402 -0.612758 31 6 0 7.610159 0.672164 -1.184433 32 1 0 -1.541852 -2.019493 1.018025 33 1 0 -0.345285 1.027051 1.126090 34 1 0 -1.811312 0.415351 1.925721 35 1 0 -0.142219 -2.124816 -1.697750 36 1 0 -1.790357 -2.698050 -1.377379 37 1 0 -0.409768 -3.502687 -0.614945 38 1 0 -1.039354 1.204289 -1.361690 39 1 0 -2.815381 0.030796 -2.536858 40 1 0 -5.977835 -1.396419 0.987767 41 1 0 -5.223668 -0.336309 -3.101586 42 1 0 -3.496096 2.293267 2.283001 43 1 0 3.084261 -1.388976 3.198794 44 1 0 -2.682910 4.503691 -1.149443 45 1 0 5.110081 -1.021589 2.260470 46 1 0 3.071538 -0.038742 -1.380378 47 1 0 7.238178 -0.290735 1.279508 48 1 0 5.220159 0.693614 -2.381194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416612 0.000000 3 F 8.729423 4.677230 0.000000 4 O 4.628648 4.257933 6.293682 0.000000 5 N 5.099888 3.581880 6.178841 2.941708 0.000000 6 N 2.557298 5.299780 8.705183 3.122324 4.784605 7 N 5.972000 4.709917 6.520335 2.792162 1.353114 8 N 7.174613 4.927928 6.351316 4.795252 2.186754 9 N 9.348740 12.794489 15.771252 9.516317 11.017994 10 C 3.871176 2.881239 5.665613 1.407161 2.479519 11 C 2.835759 3.087328 6.355953 2.390990 3.841064 12 C 3.691970 2.938474 6.376812 2.405992 1.451549 13 C 5.020005 2.367569 4.130795 2.419202 2.909849 14 C 3.908824 4.111082 6.391674 2.806392 5.027337 15 C 1.748151 4.123995 7.824882 3.031066 4.306244 16 C 5.220256 1.355598 3.584284 3.731044 3.452107 17 C 6.258150 3.611493 3.608719 2.749387 3.663923 18 C 2.536364 6.223739 9.963683 4.401678 5.642552 19 C 6.516753 2.335259 2.342379 4.862944 4.491029 20 C 7.393325 4.105118 2.352084 4.136614 4.655980 21 C 5.973483 3.774186 6.073885 4.211604 1.341057 22 C 1.717392 5.979926 10.134529 5.148922 5.876446 23 C 7.478090 3.587376 1.340809 4.990379 4.979810 24 C 3.983460 7.599827 11.123679 5.187269 6.581739 25 C 7.106115 5.335579 6.581682 4.033190 2.089964 26 C 4.708527 8.689799 12.424062 6.557328 7.724161 27 C 4.970443 8.014540 11.061672 4.886304 6.623822 28 C 6.081172 9.959147 13.526403 7.471633 8.728249 29 C 6.287616 9.373945 12.281833 6.051918 7.767946 30 C 6.763514 10.270301 13.465614 7.257882 8.751209 31 C 8.193963 11.663582 14.729565 8.483966 9.986155 32 H 2.772120 2.336057 6.047971 3.301919 4.109791 33 H 3.317462 3.872121 7.430773 2.585849 2.073503 34 H 3.412780 2.284579 6.345141 3.351760 2.059614 35 H 4.370957 4.959319 6.956159 2.513470 5.185568 36 H 4.780963 3.941673 5.466257 3.089606 5.178665 37 H 3.807997 4.622585 7.074081 3.836324 5.939870 38 H 5.231900 4.594952 6.397002 0.976029 2.458652 39 H 6.472860 4.486251 4.493512 2.329933 3.868764 40 H 6.912333 2.573313 2.606682 5.833683 5.187227 41 H 8.350960 5.187912 2.590480 4.760402 5.456775 42 H 5.868717 3.399636 6.101105 4.883460 2.130210 43 H 2.453585 6.791301 11.092776 6.193244 6.703310 44 H 8.045478 6.337494 7.073124 4.631090 3.131157 45 H 4.439969 8.668362 12.659180 7.060500 7.990340 46 H 4.894671 7.390638 10.138538 3.945682 5.948235 47 H 6.782692 10.819505 14.519614 8.513903 9.644594 48 H 7.109114 9.847553 12.401766 6.196878 8.054513 6 7 8 9 10 6 N 0.000000 7 N 5.085455 0.000000 8 N 6.936374 2.249919 0.000000 9 N 7.606694 10.637802 12.606638 0.000000 10 C 3.216567 2.982627 4.495505 10.349398 0.000000 11 C 2.491157 4.462572 5.935505 10.037318 1.559801 12 C 3.547732 2.433699 3.607489 10.363890 1.545730 13 C 4.662494 3.414978 4.392865 11.797957 1.534844 14 C 3.024395 5.387235 7.020990 10.091948 2.551550 15 C 1.293355 4.905807 6.490618 8.862325 2.557235 16 C 5.503250 4.285330 4.646744 12.888980 2.569173 17 C 5.496315 3.706237 4.726255 12.202544 2.549131 18 C 1.379900 5.997053 7.739282 6.860854 4.434098 19 C 6.833763 5.204859 5.191887 14.189881 3.858943 20 C 6.828900 4.725014 5.260210 13.559471 3.840517 21 C 6.024837 2.196584 1.320027 12.195873 3.601349 22 C 2.309545 6.496951 7.944530 7.766663 4.815603 23 C 7.382195 5.362536 5.456617 14.471080 4.324804 24 C 2.457108 6.695805 8.571881 5.386564 5.536933 25 C 6.388912 1.319916 1.353256 11.666740 4.128810 26 C 3.741015 7.890107 9.657159 4.826463 6.828703 27 C 2.830076 6.460622 8.518137 4.829727 5.578963 28 C 4.874558 8.733761 10.567860 3.505404 7.920745 29 C 4.213308 7.462474 9.534554 3.508276 6.868283 30 C 5.067479 8.546095 10.515109 2.591460 7.941817 31 C 6.467557 9.673692 11.647751 1.157147 9.261804 32 H 3.324479 4.975064 6.089472 10.929971 2.141107 33 H 2.927059 2.736389 4.161260 9.379723 2.157523 34 H 4.017178 3.305986 3.916765 11.037647 2.189977 35 H 2.791691 5.288720 7.164035 9.303533 2.824238 36 H 4.060119 5.511066 6.979936 11.051506 2.769434 37 H 3.260534 6.392508 7.979670 10.144677 3.499958 38 H 3.773372 1.947085 4.078165 9.661484 1.941889 39 H 5.275658 3.567321 4.976707 11.508293 2.712179 40 H 7.560991 6.034418 5.735158 15.023738 4.719546 41 H 7.577367 5.307675 5.856024 13.981581 4.712707 42 H 6.368594 3.225964 2.147821 12.797074 4.007938 43 H 3.351559 7.358184 8.689172 7.734381 5.835608 44 H 7.101344 2.100513 2.148723 11.836333 4.964981 45 H 4.100722 8.322016 9.934496 5.627995 7.127945 46 H 2.447204 5.693788 7.836654 5.649547 4.785678 47 H 5.840493 9.693894 11.453539 3.484776 8.904154 48 H 4.842248 7.576093 9.709517 3.489711 7.186842 11 12 13 14 15 11 C 0.000000 12 C 2.545981 0.000000 13 C 2.525130 2.529839 0.000000 14 C 1.531670 3.902916 3.080867 0.000000 15 C 1.507736 2.901894 3.874128 2.487082 0.000000 16 C 3.155682 3.092305 1.391432 3.839264 4.480454 17 C 3.565151 3.642467 1.393730 3.629794 4.920017 18 C 3.675758 4.427248 5.906512 4.279197 2.219744 19 C 4.431458 4.393736 2.446727 4.857692 5.814693 20 C 4.735307 4.803108 2.435105 4.686056 6.167116 21 C 4.901310 2.535272 3.616409 6.122054 5.429518 22 C 3.916130 4.579557 6.194405 4.752338 2.437197 23 C 5.061267 5.080143 2.789992 5.189219 6.518411 24 C 4.940325 5.536749 7.038692 5.331866 3.584638 25 C 5.646014 3.480361 4.221063 6.572565 6.157688 26 C 6.166918 6.687986 8.335361 6.594107 4.727475 27 C 5.213607 5.755015 7.037741 5.383810 4.116041 28 C 7.355466 7.804078 9.433079 7.668989 5.972877 29 C 6.573652 7.018299 8.304129 6.652521 5.499974 30 C 7.534268 7.952037 9.423416 7.698273 6.299825 31 C 8.913143 9.274832 10.724919 9.009193 7.715571 32 H 1.093023 2.825069 2.626244 2.152526 2.108972 33 H 2.802736 1.090989 3.463488 4.143388 2.581192 34 H 2.759504 1.088574 2.833931 4.233611 3.105179 35 H 2.162714 4.171410 3.551695 1.089502 2.740419 36 H 2.173485 4.244872 2.714310 1.091654 3.442889 37 H 2.164886 4.701756 4.020421 1.092147 2.717118 38 H 3.224066 2.416563 2.740887 3.772308 3.756833 39 H 3.754435 3.878866 2.126781 3.632451 4.951605 40 H 5.141049 5.074338 3.422015 5.636290 6.450465 41 H 5.619883 5.713831 3.420709 5.390297 7.028589 42 H 5.088507 2.874414 3.925481 6.398548 5.606104 43 H 4.950659 5.460349 7.196702 5.791841 3.496468 44 H 6.496118 4.463863 5.018894 7.289727 7.000369 45 H 6.352887 6.882750 8.608519 6.892221 4.856325 46 H 4.557272 5.135674 6.183722 4.632544 3.704530 47 H 8.295611 8.716220 10.420528 8.639629 6.870160 48 H 7.035029 7.435282 8.546309 6.986969 6.129579 16 17 18 19 20 16 C 0.000000 17 C 2.366257 0.000000 18 C 6.628517 6.822846 0.000000 19 C 1.381645 2.781089 7.985600 0.000000 20 C 2.749742 1.389423 8.153352 2.420738 0.000000 21 C 3.734132 4.307075 6.803420 4.491825 4.984554 22 C 6.648557 7.299099 1.365077 7.995077 8.557857 23 C 2.360539 2.382839 8.639261 1.384127 1.383041 24 C 7.900468 7.800226 1.474499 9.251543 9.167031 25 C 4.866147 4.340114 7.253258 5.533418 5.062080 26 C 9.114428 9.158209 2.509386 10.477732 10.520307 27 C 8.086899 7.570385 2.481246 9.392269 8.943829 28 C 10.304555 10.148014 3.777914 11.661777 11.524588 29 C 9.404567 8.735796 3.759472 10.693482 10.099953 30 C 10.439026 9.963370 4.269418 11.764234 11.338463 31 C 11.787272 11.183452 5.703713 13.098620 12.549715 32 H 2.731965 3.838135 4.309580 3.952681 4.797869 33 H 4.128988 4.489373 3.605859 5.458420 5.741503 34 H 2.888422 4.130089 4.748042 4.162908 5.120084 35 H 4.569272 3.850100 4.088424 5.592693 5.005554 36 H 3.391181 3.002195 5.344937 4.172911 3.848767 37 H 4.554387 4.628051 4.298250 5.514376 5.573752 38 H 4.022226 2.914900 4.929439 5.080163 4.233390 39 H 3.345351 1.082584 6.622681 3.863600 2.147294 40 H 2.150409 3.863340 8.630549 1.082304 3.406018 41 H 3.832685 2.164043 8.929127 3.394000 1.083070 42 H 3.666634 4.799286 7.066493 4.351220 5.356747 43 H 7.567864 8.338632 2.208162 8.902538 9.583599 44 H 5.752145 4.890197 7.967794 6.314293 5.517751 45 H 9.242889 9.552706 2.738724 10.606102 10.886908 46 H 7.317382 6.605030 2.665539 8.580257 7.969221 47 H 11.239330 11.180253 4.653031 12.604193 12.554768 48 H 9.738223 8.812407 4.626621 10.974487 10.145777 21 22 23 24 25 21 C 0.000000 22 C 6.872881 0.000000 23 C 5.043005 8.837161 0.000000 24 C 7.781471 2.537834 9.793364 0.000000 25 C 2.088735 7.683159 5.594520 7.929130 0.000000 26 C 8.851241 3.028807 11.093493 1.398870 9.074720 27 C 7.895449 3.766800 9.745151 1.398295 7.682854 28 C 9.872149 4.409789 12.194767 2.419370 9.881302 29 C 9.022328 4.948493 10.977552 2.418855 8.615738 30 C 9.953130 5.211672 12.146459 2.795106 9.675867 31 C 11.175698 6.622469 13.420602 4.229420 10.745923 32 H 4.941453 4.218244 4.817797 5.690598 6.035531 33 H 3.202919 3.835166 6.119843 4.612719 3.872323 34 H 2.647735 4.585341 5.106050 6.002986 4.137443 35 H 6.394916 4.855556 5.746716 4.889598 6.519975 36 H 6.152755 5.777888 4.338834 6.393232 6.577139 37 H 7.003256 4.627758 5.941550 5.361684 7.591507 38 H 3.700056 5.677478 5.131044 5.603421 3.167280 39 H 4.702237 7.288933 3.369210 7.430273 4.298087 40 H 4.993000 8.488947 2.159420 9.961055 6.272629 41 H 5.775845 9.435020 2.139182 9.847865 5.537145 42 H 1.080651 6.929033 5.139933 8.161866 3.147658 43 H 7.612376 1.079209 9.807898 2.942077 8.492058 44 H 3.132854 8.510438 6.182131 8.503379 1.080571 45 H 9.035690 2.733528 11.338330 2.159210 9.486878 46 H 7.261209 4.026028 8.836419 2.141338 6.936719 47 H 10.742750 5.072039 13.186818 3.402259 10.813390 48 H 9.320623 5.888570 11.127628 3.401766 8.680013 26 27 28 29 30 26 C 0.000000 27 C 2.408638 0.000000 28 C 1.383395 2.783161 0.000000 29 C 2.781854 1.384374 2.419298 0.000000 30 C 2.406593 2.407359 1.398144 1.397181 0.000000 31 C 3.717787 3.719706 2.452882 2.453922 1.434314 32 H 6.808444 6.135633 8.073493 7.512849 8.385498 33 H 5.716276 4.874926 6.801709 6.109377 6.974465 34 H 7.045310 6.431315 8.253842 7.734962 8.562073 35 H 6.211104 4.690850 7.151689 5.873778 7.010818 36 H 7.674131 6.366475 8.731869 7.603206 8.704816 37 H 6.500383 5.571296 7.600906 6.819843 7.744127 38 H 6.939330 5.221165 7.781023 6.290271 7.502167 39 H 8.817699 7.021550 9.699715 8.094338 9.381577 40 H 11.127975 10.210941 12.361120 11.539560 12.553805 41 H 11.225588 9.497062 12.158291 10.576332 11.866583 42 H 9.161686 8.440588 10.263836 9.623886 10.477737 43 H 2.919687 4.307587 4.253217 5.307433 5.288960 44 H 9.648683 8.106590 10.343777 8.916875 10.011373 45 H 1.084023 3.396658 2.130131 3.865777 3.383203 46 H 3.385408 1.082791 3.865866 2.147008 3.393239 47 H 2.145610 3.866971 1.083824 3.400619 2.153473 48 H 3.865756 2.146269 3.400634 1.083913 2.152323 31 32 33 34 35 31 C 0.000000 32 H 9.790564 0.000000 33 H 8.291776 3.274886 0.000000 34 H 9.924873 2.612467 1.778432 0.000000 35 H 8.257478 3.057041 4.236693 4.729467 0.000000 36 H 9.988256 2.502030 4.715078 4.539182 1.774146 37 H 9.059411 2.479530 4.853234 4.875482 1.772732 38 H 8.667678 4.038355 2.588859 3.467767 3.464207 39 H 10.532439 4.296830 4.528916 4.590277 3.535047 40 H 13.915137 4.479629 6.133347 4.639200 6.465058 41 H 13.015360 5.775818 6.597773 6.122335 5.566924 42 H 11.747339 4.900932 3.587389 2.548081 6.827469 43 H 6.629082 5.153080 4.679218 5.370563 5.909973 44 H 10.983127 6.967916 4.767553 5.189493 7.119891 45 H 4.581107 6.840153 5.936730 7.076901 6.668678 46 H 4.598136 5.564088 4.369551 5.914280 3.844563 47 H 2.671432 8.952424 7.698637 9.099967 8.166895 48 H 2.672975 8.039927 6.586834 8.250365 6.096371 36 37 38 39 40 36 H 0.000000 37 H 1.770529 0.000000 38 H 3.973978 4.807248 0.000000 39 H 3.137143 4.686814 2.431538 0.000000 40 H 4.982282 6.165097 6.055759 4.945810 0.000000 41 H 4.509805 6.275585 4.786352 2.500706 4.291318 42 H 6.420372 7.177506 4.528270 5.367791 4.631462 43 H 6.812998 5.587542 6.672873 8.349805 9.327930 44 H 7.260419 8.339961 3.692205 4.685003 7.087700 45 H 7.978753 6.700193 7.475969 9.323884 11.167011 46 H 5.541656 4.970341 4.294754 5.999841 9.452119 47 H 9.714353 8.508623 8.816380 10.758349 13.265392 48 H 7.852283 7.240487 6.362521 8.064332 11.879107 41 42 43 44 45 41 H 0.000000 42 H 6.236421 0.000000 43 H 10.479723 7.595966 0.000000 44 H 5.804473 4.162801 9.321531 0.000000 45 H 11.662230 9.222530 2.262603 10.143319 0.000000 46 H 8.477119 7.873527 4.774108 7.334896 4.286888 47 H 13.209605 11.086420 4.705828 11.283364 2.454634 48 H 10.519184 10.014325 6.327362 8.859593 4.949654 46 47 48 46 H 0.000000 47 H 4.949685 0.000000 48 H 2.480836 4.294425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749205 0.0628942 0.0597154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.9486734229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000024 -0.000110 -0.000190 Rot= 1.000000 -0.000036 0.000011 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2836 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1450 728. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910486 A.U. after 7 cycles NFock= 7 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 0.000019281 0.000003386 0.000035868 2 9 -0.000003239 0.000005679 -0.000009078 3 9 -0.000011373 -0.000004254 -0.000006820 4 8 0.000028960 -0.000075905 -0.000015169 5 7 -0.000036002 -0.000021637 -0.000056400 6 7 0.000003169 0.000020009 -0.000046743 7 7 -0.000004308 0.000017030 0.000043085 8 7 -0.000075144 0.000049763 0.000003274 9 7 0.000031698 0.000006381 -0.000038088 10 6 0.000020483 0.000012968 -0.000034768 11 6 -0.000019281 -0.000013467 0.000026750 12 6 0.000021963 -0.000021978 0.000037527 13 6 -0.000002785 -0.000015577 0.000037427 14 6 -0.000000451 0.000013282 0.000006449 15 6 -0.000011029 0.000004138 -0.000017944 16 6 0.000000547 0.000000105 -0.000004980 17 6 -0.000010915 -0.000004056 -0.000014379 18 6 0.000006577 -0.000011393 0.000012078 19 6 0.000010887 -0.000004063 0.000011498 20 6 0.000017123 0.000012173 -0.000011581 21 6 0.000051827 0.000040447 0.000011782 22 6 -0.000016534 -0.000008448 -0.000012627 23 6 0.000003447 0.000004738 0.000013781 24 6 -0.000020211 0.000007637 0.000002958 25 6 0.000017731 -0.000024688 0.000029167 26 6 0.000002378 -0.000014523 0.000035089 27 6 0.000010831 0.000002303 -0.000015321 28 6 0.000049199 0.000000877 0.000015619 29 6 -0.000019333 0.000010671 -0.000041326 30 6 -0.000009767 -0.000005389 -0.000017566 31 6 -0.000049490 -0.000006721 0.000071271 32 1 0.000002374 0.000012527 -0.000020180 33 1 -0.000000415 -0.000003555 0.000022747 34 1 -0.000002358 0.000002223 -0.000005199 35 1 0.000004049 -0.000006570 -0.000016980 36 1 0.000007839 0.000002636 0.000003954 37 1 -0.000000585 0.000007597 -0.000000680 38 1 -0.000013760 0.000018483 -0.000008691 39 1 -0.000011303 -0.000001321 -0.000005068 40 1 -0.000002589 -0.000001784 0.000003343 41 1 0.000000498 0.000002135 -0.000005859 42 1 0.000009507 -0.000010234 -0.000014570 43 1 -0.000005382 -0.000005308 0.000003716 44 1 0.000001202 -0.000007144 0.000006092 45 1 0.000006043 0.000009269 -0.000017114 46 1 0.000013253 0.000006059 -0.000001824 47 1 -0.000007528 -0.000003616 0.000003694 48 1 -0.000007084 -0.000000883 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075905 RMS 0.000021140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099433 RMS 0.000017061 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= -3.27D-07 DEPred=-3.08D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.46D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00255 0.00353 0.00473 0.00674 0.00710 Eigenvalues --- 0.01008 0.01105 0.01256 0.01518 0.01564 Eigenvalues --- 0.01629 0.01703 0.01749 0.01809 0.01955 Eigenvalues --- 0.02038 0.02118 0.02124 0.02175 0.02180 Eigenvalues --- 0.02201 0.02211 0.02211 0.02219 0.02226 Eigenvalues --- 0.02237 0.02242 0.02266 0.02271 0.02304 Eigenvalues --- 0.02307 0.02317 0.02407 0.02458 0.02530 Eigenvalues --- 0.02554 0.02697 0.02923 0.03878 0.04838 Eigenvalues --- 0.04884 0.05352 0.05601 0.05688 0.05830 Eigenvalues --- 0.05947 0.06699 0.07880 0.09386 0.12834 Eigenvalues --- 0.14650 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16036 0.16097 0.16226 0.16962 Eigenvalues --- 0.17896 0.19007 0.20285 0.21912 0.22316 Eigenvalues --- 0.22547 0.23187 0.23316 0.23642 0.24201 Eigenvalues --- 0.24271 0.24613 0.24871 0.24912 0.24991 Eigenvalues --- 0.25000 0.25097 0.25128 0.25683 0.26350 Eigenvalues --- 0.27141 0.27757 0.28975 0.29592 0.29685 Eigenvalues --- 0.31378 0.32482 0.33499 0.34151 0.34553 Eigenvalues --- 0.34650 0.34724 0.34786 0.35040 0.35279 Eigenvalues --- 0.35332 0.35515 0.35522 0.35593 0.35631 Eigenvalues --- 0.35680 0.35705 0.35773 0.35940 0.36128 Eigenvalues --- 0.36461 0.40532 0.41796 0.42163 0.42623 Eigenvalues --- 0.43214 0.43483 0.44937 0.46086 0.46545 Eigenvalues --- 0.47072 0.47303 0.47615 0.47962 0.48089 Eigenvalues --- 0.48279 0.48577 0.49244 0.50186 0.52696 Eigenvalues --- 0.53019 0.53243 0.55028 0.55930 0.60777 Eigenvalues --- 0.62752 0.66263 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.51756236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02309 0.48814 -0.20452 -0.10479 -0.09200 RFO-DIIS coefs: -0.03635 -0.03218 -0.04138 Iteration 1 RMS(Cart)= 0.00094549 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30353 0.00003 -0.00017 0.00014 -0.00004 3.30349 R2 3.24540 -0.00003 0.00008 -0.00010 -0.00001 3.24539 R3 2.56171 -0.00001 -0.00002 -0.00000 -0.00002 2.56169 R4 2.53376 0.00001 0.00001 0.00000 0.00001 2.53377 R5 2.65915 0.00001 0.00006 -0.00005 0.00001 2.65916 R6 1.84443 0.00002 0.00004 0.00001 0.00004 1.84447 R7 2.55702 -0.00004 0.00006 -0.00010 -0.00003 2.55698 R8 2.74303 0.00005 0.00012 -0.00002 0.00010 2.74313 R9 2.53423 0.00002 -0.00007 0.00006 -0.00000 2.53423 R10 2.44409 0.00003 -0.00003 0.00006 0.00003 2.44411 R11 2.60763 0.00002 -0.00013 0.00012 -0.00001 2.60763 R12 2.49428 0.00000 0.00002 -0.00002 0.00000 2.49428 R13 2.49449 0.00002 0.00001 0.00000 0.00001 2.49450 R14 2.55728 0.00001 -0.00013 0.00010 -0.00003 2.55726 R15 2.18669 0.00004 -0.00004 0.00005 0.00001 2.18670 R16 2.94760 -0.00003 -0.00006 0.00003 -0.00003 2.94756 R17 2.92101 0.00006 -0.00006 0.00014 0.00008 2.92109 R18 2.90043 0.00001 -0.00017 0.00022 0.00005 2.90048 R19 2.89444 -0.00001 -0.00003 0.00004 0.00001 2.89445 R20 2.84921 -0.00001 0.00001 -0.00000 0.00000 2.84921 R21 2.06551 -0.00002 0.00010 -0.00013 -0.00003 2.06548 R22 2.06167 0.00000 0.00001 0.00000 0.00001 2.06168 R23 2.05711 -0.00001 0.00007 -0.00007 -0.00000 2.05710 R24 2.62943 -0.00001 -0.00002 0.00006 0.00004 2.62947 R25 2.63377 0.00002 -0.00013 0.00012 -0.00001 2.63376 R26 2.05886 0.00001 -0.00004 0.00004 0.00000 2.05886 R27 2.06293 -0.00001 0.00004 -0.00005 -0.00001 2.06291 R28 2.06386 -0.00001 0.00003 -0.00004 -0.00001 2.06385 R29 2.61093 -0.00001 0.00001 -0.00004 -0.00003 2.61090 R30 2.62563 -0.00001 0.00007 -0.00006 0.00001 2.62564 R31 2.04579 -0.00000 0.00002 -0.00002 -0.00000 2.04579 R32 2.57962 0.00000 0.00004 -0.00003 0.00001 2.57963 R33 2.78640 0.00000 -0.00002 0.00004 0.00002 2.78642 R34 2.61562 0.00001 -0.00001 0.00004 0.00003 2.61565 R35 2.04526 0.00000 -0.00002 0.00003 0.00001 2.04527 R36 2.61357 0.00002 -0.00006 0.00005 -0.00001 2.61355 R37 2.04671 0.00001 -0.00003 0.00004 0.00001 2.04671 R38 2.04213 -0.00001 0.00004 -0.00005 -0.00001 2.04212 R39 2.03941 0.00000 -0.00002 0.00002 0.00000 2.03941 R40 2.64348 0.00003 -0.00006 0.00009 0.00003 2.64351 R41 2.64239 0.00002 -0.00013 0.00017 0.00004 2.64243 R42 2.04198 -0.00001 0.00002 -0.00003 -0.00001 2.04197 R43 2.61424 0.00001 0.00000 -0.00002 -0.00002 2.61422 R44 2.04851 -0.00002 0.00005 -0.00006 -0.00001 2.04850 R45 2.61609 -0.00002 0.00008 -0.00009 -0.00002 2.61607 R46 2.04618 -0.00001 0.00005 -0.00007 -0.00002 2.04616 R47 2.64211 0.00001 -0.00007 0.00010 0.00003 2.64214 R48 2.04813 -0.00000 0.00001 -0.00000 0.00000 2.04813 R49 2.64029 0.00002 -0.00007 0.00008 0.00001 2.64030 R50 2.04830 -0.00000 -0.00000 0.00001 0.00001 2.04831 R51 2.71046 -0.00003 0.00010 -0.00014 -0.00003 2.71043 A1 1.55988 -0.00001 0.00002 -0.00002 0.00000 1.55988 A2 1.88089 0.00000 -0.00000 -0.00016 -0.00016 1.88073 A3 2.10054 0.00005 0.00020 -0.00003 0.00017 2.10071 A4 1.90651 -0.00002 -0.00013 0.00011 -0.00003 1.90649 A5 2.27554 -0.00003 -0.00004 -0.00006 -0.00010 2.27544 A6 1.95878 -0.00003 0.00006 -0.00009 -0.00003 1.95875 A7 1.79520 0.00001 0.00017 -0.00019 -0.00002 1.79518 A8 1.79349 -0.00006 0.00015 -0.00023 -0.00008 1.79341 A9 1.87234 -0.00003 0.00004 -0.00019 -0.00014 1.87220 A10 1.90317 0.00006 0.00010 0.00006 0.00016 1.90333 A11 1.92957 -0.00001 0.00010 -0.00001 0.00009 1.92966 A12 1.92218 -0.00004 0.00012 -0.00019 -0.00008 1.92211 A13 1.90876 0.00002 -0.00019 0.00016 -0.00004 1.90872 A14 1.92709 -0.00001 -0.00016 0.00017 0.00001 1.92710 A15 1.94159 0.00001 -0.00012 0.00010 -0.00002 1.94157 A16 1.97116 -0.00001 0.00007 -0.00009 -0.00002 1.97113 A17 1.85518 -0.00000 0.00011 -0.00011 -0.00001 1.85517 A18 1.91678 0.00000 0.00004 -0.00002 0.00002 1.91679 A19 1.90322 -0.00000 -0.00002 0.00006 0.00003 1.90325 A20 1.87263 0.00001 -0.00008 0.00008 -0.00000 1.87263 A21 1.94774 0.00010 0.00017 0.00002 0.00019 1.94794 A22 1.89274 -0.00002 0.00016 -0.00007 0.00008 1.89283 A23 1.87614 -0.00004 -0.00015 -0.00003 -0.00018 1.87596 A24 1.89530 -0.00001 -0.00008 0.00015 0.00007 1.89538 A25 1.94232 -0.00003 -0.00017 0.00002 -0.00014 1.94218 A26 1.90877 0.00001 0.00007 -0.00010 -0.00003 1.90874 A27 2.14189 -0.00001 -0.00023 0.00018 -0.00004 2.14184 A28 2.11085 0.00001 0.00013 -0.00009 0.00004 2.11089 A29 2.03043 -0.00000 0.00009 -0.00009 0.00000 2.03043 A30 1.92076 0.00002 -0.00021 0.00025 0.00005 1.92080 A31 1.93344 -0.00001 0.00001 -0.00003 -0.00003 1.93341 A32 1.92103 -0.00001 0.00008 -0.00010 -0.00003 1.92100 A33 1.89994 -0.00001 0.00002 -0.00003 -0.00001 1.89993 A34 1.89708 -0.00001 0.00006 -0.00005 0.00002 1.89710 A35 1.89088 0.00000 0.00004 -0.00005 -0.00000 1.89088 A36 1.98284 0.00001 -0.00000 0.00002 0.00002 1.98286 A37 2.11123 -0.00002 0.00005 -0.00005 0.00000 2.11123 A38 2.18883 0.00001 -0.00005 0.00003 -0.00002 2.18881 A39 2.07777 -0.00000 -0.00010 0.00012 0.00002 2.07779 A40 2.04390 -0.00000 0.00016 -0.00016 -0.00000 2.04390 A41 2.16151 0.00001 -0.00006 0.00005 -0.00001 2.16150 A42 2.13064 0.00000 -0.00005 0.00006 0.00001 2.13065 A43 2.05650 0.00001 -0.00003 0.00006 0.00003 2.05653 A44 2.09602 -0.00001 0.00008 -0.00012 -0.00004 2.09598 A45 1.99961 0.00001 -0.00001 0.00003 0.00001 1.99962 A46 2.07309 0.00001 -0.00014 0.00018 0.00004 2.07313 A47 2.21047 -0.00002 0.00015 -0.00021 -0.00005 2.21042 A48 2.04526 -0.00000 0.00001 -0.00000 0.00000 2.04527 A49 2.11325 0.00000 0.00001 0.00000 0.00002 2.11327 A50 2.12467 0.00000 -0.00002 -0.00000 -0.00002 2.12465 A51 2.06845 -0.00000 0.00001 -0.00002 -0.00002 2.06843 A52 2.12330 -0.00000 -0.00001 0.00000 -0.00000 2.12330 A53 2.09144 0.00000 -0.00000 0.00002 0.00002 2.09146 A54 1.92892 0.00004 0.00000 0.00006 0.00006 1.92898 A55 2.14386 -0.00004 0.00015 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-0.00000 0.00027 -0.00006 0.00020 -1.02867 D63 1.94763 -0.00001 -0.00017 -0.00013 -0.00029 1.94733 D64 -1.22132 -0.00000 -0.00009 -0.00007 -0.00016 -1.22148 D65 -2.15726 -0.00000 -0.00024 -0.00008 -0.00032 -2.15758 D66 0.95698 -0.00000 -0.00016 -0.00003 -0.00019 0.95679 D67 -0.09088 0.00000 -0.00029 0.00002 -0.00027 -0.09115 D68 3.02336 0.00000 -0.00021 0.00007 -0.00014 3.02322 D69 0.00179 0.00000 -0.00008 -0.00005 -0.00013 0.00166 D70 -3.13939 -0.00000 0.00002 -0.00010 -0.00008 -3.13948 D71 3.13715 0.00000 -0.00027 0.00017 -0.00010 3.13705 D72 -0.00403 0.00000 -0.00017 0.00012 -0.00005 -0.00408 D73 3.13878 0.00000 -0.00008 0.00018 0.00009 3.13887 D74 0.00587 0.00000 -0.00002 0.00010 0.00008 0.00596 D75 0.00330 0.00000 0.00010 -0.00004 0.00007 0.00336 D76 -3.12961 0.00000 0.00016 -0.00011 0.00005 -3.12955 D77 -3.13950 -0.00000 0.00020 -0.00015 0.00005 -3.13946 D78 0.00232 -0.00000 0.00012 -0.00009 0.00003 0.00235 D79 0.00169 -0.00000 0.00010 -0.00010 -0.00000 0.00168 D80 -3.13968 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-0.00221 0.00000 -0.00010 0.00007 -0.00003 -0.00225 D99 -0.00139 0.00000 -0.00006 0.00007 0.00001 -0.00138 D100 3.13857 -0.00000 -0.00003 -0.00002 -0.00005 3.13852 D101 -3.13485 -0.00000 0.00003 -0.00009 -0.00006 -3.13491 D102 0.01523 -0.00000 0.00004 -0.00016 -0.00011 0.01512 D103 0.00576 0.00000 -0.00003 -0.00001 -0.00004 0.00572 D104 -3.12734 -0.00000 -0.00001 -0.00008 -0.00009 -3.12743 D105 3.13586 0.00000 -0.00005 0.00010 0.00006 3.13592 D106 -0.00422 0.00000 -0.00005 0.00011 0.00007 -0.00415 D107 -0.00477 -0.00000 0.00001 0.00003 0.00003 -0.00474 D108 3.13834 0.00000 0.00001 0.00004 0.00004 3.13838 D109 -0.00289 0.00000 0.00003 -0.00001 0.00002 -0.00286 D110 -3.14045 -0.00000 0.00001 -0.00002 -0.00001 -3.14046 D111 3.13033 0.00000 0.00001 0.00006 0.00007 3.13041 D112 -0.00723 0.00000 -0.00001 0.00005 0.00004 -0.00719 D113 0.00093 -0.00000 0.00001 -0.00003 -0.00002 0.00091 D114 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D115 3.14098 -0.00000 0.00001 -0.00004 -0.00003 3.14096 D116 0.00047 -0.00000 -0.00000 -0.00001 -0.00001 0.00045 D117 -0.00105 -0.00000 -0.00001 0.00000 -0.00001 -0.00105 D118 -3.14098 -0.00000 -0.00002 -0.00001 -0.00003 -3.14102 D119 3.13654 -0.00000 0.00001 0.00002 0.00003 3.13657 D120 -0.00340 -0.00000 -0.00000 0.00000 0.00000 -0.00340 D121 0.00202 0.00000 -0.00001 0.00001 0.00000 0.00202 D122 -3.14123 0.00000 0.00000 0.00003 0.00003 -3.14120 D123 -3.14065 0.00000 0.00001 -0.00002 -0.00001 -3.14066 D124 -0.00071 0.00000 0.00002 -0.00000 0.00002 -0.00070 Item Value Threshold Converged? Maximum Force 0.000099 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.005129 0.000006 NO RMS Displacement 0.000945 0.000004 NO Predicted change in Energy=-2.115141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741732 -1.755866 2.566723 2 9 0 -3.543183 -1.064739 1.752014 3 9 0 -7.013144 -1.084669 -1.384113 4 8 0 -0.862644 0.247252 -1.285036 5 7 0 -2.102531 2.038812 0.692195 6 7 0 1.537931 -1.033771 0.246279 7 7 0 -1.812950 2.731334 -0.433604 8 7 0 -3.461913 3.751693 0.707486 9 7 0 8.615901 1.012148 -1.644566 10 6 0 -1.550072 -0.226349 -0.152225 11 6 0 -0.892458 -1.580581 0.255847 12 6 0 -1.404678 0.801945 0.992714 13 6 0 -3.031797 -0.458157 -0.478686 14 6 0 -0.804398 -2.536652 -0.937552 15 6 0 0.471521 -1.408492 0.874896 16 6 0 -3.957841 -0.864649 0.477010 17 6 0 -3.517940 -0.274735 -1.771935 18 6 0 2.642585 -0.990387 1.072094 19 6 0 -5.295534 -1.082389 0.208552 20 6 0 -4.853645 -0.480903 -2.094273 21 6 0 -3.089202 2.662127 1.352793 22 6 0 2.397919 -1.347935 2.366600 23 6 0 -5.720161 -0.881077 -1.093377 24 6 0 3.937077 -0.570225 0.504701 25 6 0 -2.655637 3.745786 -0.379321 26 6 0 5.121015 -0.638426 1.246670 27 6 0 3.989021 -0.089443 -0.807334 28 6 0 6.324783 -0.232096 0.699325 29 6 0 5.188820 0.318528 -1.364566 30 6 0 6.364288 0.250252 -0.612406 31 6 0 7.610427 0.671874 -1.183877 32 1 0 -1.541906 -2.019636 1.017498 33 1 0 -0.345452 1.026728 1.126059 34 1 0 -1.811706 0.415033 1.925246 35 1 0 -0.141884 -2.124786 -1.698118 36 1 0 -1.790108 -2.697932 -1.378075 37 1 0 -0.409728 -3.502694 -0.615419 38 1 0 -1.040430 1.203821 -1.362789 39 1 0 -2.815741 0.030440 -2.537291 40 1 0 -5.977807 -1.396838 0.987665 41 1 0 -5.224040 -0.336732 -3.101781 42 1 0 -3.493382 2.294753 2.285244 43 1 0 3.083854 -1.388473 3.198792 44 1 0 -2.683499 4.504197 -1.148514 45 1 0 5.109429 -1.019707 2.261354 46 1 0 3.072091 -0.040210 -1.381119 47 1 0 7.237725 -0.289188 1.280665 48 1 0 5.220890 0.691834 -2.381665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416097 0.000000 3 F 8.729131 4.677213 0.000000 4 O 4.628450 4.257967 6.293845 0.000000 5 N 5.099340 3.581999 6.179102 2.942185 0.000000 6 N 2.557307 5.299615 8.705266 3.122291 4.784618 7 N 5.971878 4.709650 6.519767 2.792612 1.353096 8 N 7.173605 4.929062 6.354245 4.796609 2.186805 9 N 9.348764 12.794277 15.771224 9.516151 11.018134 10 C 3.870978 2.881235 5.665634 1.407166 2.479760 11 C 2.835746 3.087224 6.355957 2.390853 3.841182 12 C 3.691474 2.938409 6.376794 2.406165 1.451602 13 C 5.019770 2.367589 4.130791 2.419303 2.910215 14 C 3.908976 4.111112 6.391885 2.806111 5.027534 15 C 1.748132 4.123755 7.824844 3.030971 4.306161 16 C 5.219881 1.355586 3.584280 3.731136 3.452327 17 C 6.257996 3.611503 3.608718 2.749571 3.664398 18 C 2.536359 6.223467 9.963681 4.401640 5.642384 19 C 6.516374 2.335235 2.342385 4.863051 4.491222 20 C 7.393150 4.105131 2.352083 4.136807 4.656393 21 C 5.972299 3.775580 6.076714 4.212757 1.341056 22 C 1.717385 5.979516 10.134361 5.148819 5.876031 23 C 7.477811 3.587368 1.340814 4.990524 4.980086 24 C 3.983455 7.599647 11.123831 5.187364 6.581725 25 C 7.105594 5.335866 6.582611 4.034214 2.089936 26 C 4.708431 8.689387 12.424088 6.557295 7.723643 27 C 4.970525 8.014710 11.062133 4.886739 6.624581 28 C 6.081078 9.958826 13.526562 7.471717 8.727927 29 C 6.287665 9.374134 12.282397 6.052406 7.768749 30 C 6.763468 10.270232 13.466002 7.258166 8.751454 31 C 8.193893 11.663546 14.730049 8.484307 9.986477 32 H 2.772125 2.335905 6.047838 3.301793 4.109881 33 H 3.316672 3.871891 7.430819 2.586203 2.073615 34 H 3.412381 2.284239 6.344756 3.351832 2.059527 35 H 4.371012 4.959430 6.956627 2.513303 5.185873 36 H 4.781123 3.941833 5.466513 3.089167 5.178838 37 H 3.808319 4.622435 7.074096 3.836093 5.940010 38 H 5.232295 4.594794 6.396167 0.976052 2.459314 39 H 6.472825 4.486282 4.493493 2.330180 3.869342 40 H 6.911913 2.573307 2.606666 5.833789 5.187364 41 H 8.350828 5.187928 2.590498 4.760607 5.457222 42 H 5.867107 3.401911 6.105194 4.884664 2.130206 43 H 2.453573 6.790846 11.092551 6.193153 6.702828 44 H 8.045098 6.337599 7.073666 4.632034 3.131112 45 H 4.439815 8.667708 12.659006 7.060292 7.989317 46 H 4.894844 7.391078 10.139174 3.946391 5.949595 47 H 6.782552 10.819040 14.519679 8.513904 9.643976 48 H 7.109194 9.847935 12.402526 6.197550 8.055772 6 7 8 9 10 6 N 0.000000 7 N 5.085928 0.000000 8 N 6.936268 2.249956 0.000000 9 N 7.606493 10.638748 12.605984 0.000000 10 C 3.216598 2.982644 4.496560 10.349298 0.000000 11 C 2.491161 4.462651 5.936263 10.037066 1.559783 12 C 3.547671 2.433847 3.607573 10.363949 1.545772 13 C 4.662545 3.414744 4.394866 11.797879 1.534868 14 C 3.024337 5.387282 7.022238 10.091376 2.551523 15 C 1.293370 4.906030 6.490565 8.862173 2.557201 16 C 5.503213 4.284958 4.648621 12.888849 2.569185 17 C 5.496468 3.706018 4.728931 12.202557 2.549177 18 C 1.379896 5.997510 7.738550 6.860823 4.434082 19 C 6.833743 5.204348 5.194175 14.189755 3.858944 20 C 6.829062 4.724629 5.263236 13.559502 3.840565 21 C 6.024483 2.196548 1.320033 12.194918 3.602401 22 C 2.309554 6.497153 7.943330 7.766771 4.815503 23 C 7.382269 5.362006 5.459428 14.471032 4.324821 24 C 2.457145 6.696530 8.571182 5.386524 5.537022 25 C 6.389174 1.319917 1.353243 11.667098 4.129370 26 C 3.741065 7.890403 9.655594 4.826787 6.828625 27 C 2.830141 6.462145 8.518534 4.829335 5.579379 28 C 4.874616 8.734308 10.566459 3.505879 7.920765 29 C 4.213374 7.464121 9.534947 3.507761 6.868722 30 C 5.067521 8.547219 10.514581 2.591448 7.942041 31 C 6.467594 9.674932 11.647285 1.157151 9.262065 32 H 3.324471 4.975025 6.090220 10.929746 2.141074 33 H 2.926910 2.737112 4.160885 9.379894 2.157620 34 H 4.017217 3.305968 3.916557 11.037893 2.189911 35 H 2.791553 5.288984 7.165370 9.302796 2.824330 36 H 4.060024 5.510850 6.981559 11.050824 2.769304 37 H 3.260595 6.392589 7.980729 10.144206 3.499910 38 H 3.774104 1.947682 4.079371 9.662342 1.941800 39 H 5.275914 3.567340 4.979342 11.508394 2.712268 40 H 7.560938 6.033891 5.737211 15.023587 4.719558 41 H 7.577574 5.307328 5.859252 13.981664 4.712760 42 H 6.367933 3.225925 2.147786 12.795437 4.009197 43 H 3.351571 7.358383 8.687633 7.734639 5.835505 44 H 7.101761 2.100476 2.148704 11.837099 4.965412 45 H 4.100772 8.321805 9.932204 5.628498 7.127675 46 H 2.447291 5.695863 7.837984 5.648955 4.786358 47 H 5.840549 9.694173 11.451615 3.485659 8.904072 48 H 4.842312 7.578219 9.710647 3.488841 7.187447 11 12 13 14 15 11 C 0.000000 12 C 2.545932 0.000000 13 C 2.525103 2.529899 0.000000 14 C 1.531675 3.902883 3.080910 0.000000 15 C 1.507739 2.901730 3.874088 2.487103 0.000000 16 C 3.155636 3.092269 1.391455 3.839372 4.480326 17 C 3.565149 3.642581 1.393725 3.629845 4.920052 18 C 3.675747 4.427086 5.906505 4.279171 2.219733 19 C 4.431423 4.393676 2.446726 4.857853 5.814575 20 C 4.735330 4.803182 2.435111 4.686204 6.167153 21 C 4.901994 2.535262 3.618534 6.123179 5.429279 22 C 3.916119 4.579224 6.194286 4.752400 2.437182 23 C 5.061267 5.080130 2.789983 5.189406 6.518373 24 C 4.940360 5.536728 7.038808 5.331840 3.584664 25 C 5.646452 3.480456 4.221908 6.573259 6.157820 26 C 6.166948 6.687588 8.335328 6.594286 4.727474 27 C 5.213702 5.755583 7.038171 5.383554 4.116138 28 C 7.355519 7.803838 9.433155 7.669131 5.972889 29 C 6.573758 7.018881 8.304612 6.652297 5.500063 30 C 7.534333 7.952207 9.423701 7.698221 6.299857 31 C 8.913215 9.275052 10.725260 9.009139 7.715597 32 H 1.093007 2.825025 2.626130 2.152544 2.108962 33 H 2.802596 1.090995 3.463603 4.143284 2.580857 34 H 2.759417 1.088572 2.833721 4.233524 3.105093 35 H 2.162752 4.171448 3.551938 1.089504 2.740391 36 H 2.173464 4.244800 2.714274 1.091648 3.442891 37 H 2.164868 4.701695 4.020342 1.092141 2.717227 38 H 3.224092 2.417141 2.740320 3.771959 3.757313 39 H 3.754467 3.879079 2.126796 3.632441 4.951730 40 H 5.141020 5.074266 3.422029 5.636470 6.450324 41 H 5.619913 5.713930 3.420716 5.390433 7.028659 42 H 5.089349 2.874334 3.928216 6.399963 5.605672 43 H 4.950646 5.460003 7.196563 5.791905 3.496452 44 H 6.496505 4.463957 5.019457 7.290342 7.000588 45 H 6.352897 6.881967 8.608294 6.892567 4.856296 46 H 4.557417 5.136708 6.184377 4.632077 3.704694 47 H 8.295651 8.715768 10.420506 8.639868 6.870153 48 H 7.035152 7.436176 8.546968 6.986607 6.129687 16 17 18 19 20 16 C 0.000000 17 C 2.366276 0.000000 18 C 6.628390 6.822956 0.000000 19 C 1.381631 2.781092 7.985481 0.000000 20 C 2.749767 1.389430 8.153460 2.420754 0.000000 21 C 3.736266 4.309628 6.802429 4.494285 4.987400 22 C 6.648293 7.299084 1.365082 7.994806 8.557822 23 C 2.360541 2.382827 8.639255 1.384143 1.383033 24 C 7.900455 7.800492 1.474511 9.251548 9.167303 25 C 4.866739 4.341374 7.253212 5.534070 5.063320 26 C 9.114229 9.158373 2.509376 10.477561 10.520482 27 C 8.087218 7.570948 2.481298 9.392600 8.944395 28 C 10.304460 10.148307 3.777902 11.661717 11.524901 29 C 9.404931 8.736452 3.759506 10.693875 10.100628 30 C 10.439165 9.963862 4.269402 11.764410 11.338983 31 C 11.787462 11.184026 5.703680 13.098860 12.550331 32 H 2.731824 3.838011 4.309559 3.952537 4.797753 33 H 4.128913 4.489639 3.605555 5.458343 5.741716 34 H 2.888057 4.129911 4.748029 4.162496 5.119827 35 H 4.569535 3.850441 4.088300 5.593039 5.005994 36 H 3.391361 3.002068 5.344885 4.173173 3.848820 37 H 4.554315 4.627984 4.298372 5.514336 5.573745 38 H 4.021780 2.914033 4.930294 5.079546 4.232491 39 H 3.345383 1.082583 6.622920 3.863601 2.147275 40 H 2.150409 3.863347 8.630381 1.082308 3.406027 41 H 3.832714 2.164050 8.929294 3.394027 1.083074 42 H 3.669776 4.802455 7.064982 4.354939 5.360481 43 H 7.567559 8.338598 2.208175 8.902212 9.583533 44 H 5.752459 4.891129 7.967981 6.314611 5.518625 45 H 9.242474 9.552691 2.738708 10.605715 10.886903 46 H 7.317942 6.605774 2.665626 8.580812 7.969949 47 H 11.239115 11.180470 4.653009 12.604014 12.555007 48 H 9.738776 8.813239 4.626659 10.975075 10.146633 21 22 23 24 25 21 C 0.000000 22 C 6.871456 0.000000 23 C 5.045789 8.837003 0.000000 24 C 7.780486 2.537816 9.793505 0.000000 25 C 2.088662 7.682741 5.595449 7.929270 0.000000 26 C 8.849439 3.028679 11.093502 1.398884 9.074220 27 C 7.895475 3.766864 9.745600 1.398315 7.683987 28 C 9.870495 4.409667 12.194902 2.419369 9.881040 29 C 9.022314 4.948518 10.978090 2.418863 8.616978 30 C 9.952267 5.211598 12.146816 2.795077 9.676369 31 C 11.174876 6.622367 13.421044 4.229373 10.746548 32 H 4.942212 4.218232 4.817668 5.690608 6.035859 33 H 3.202203 3.834586 6.119895 4.612635 3.872518 34 H 2.647477 4.585171 5.105684 6.003098 4.137289 35 H 6.396036 4.855515 5.747147 4.889478 6.520873 36 H 6.154309 5.777945 4.339047 6.393170 6.577853 37 H 7.004174 4.627991 5.941550 5.361787 7.592121 38 H 3.701149 5.678208 5.130231 5.604492 3.168231 39 H 4.704605 7.289055 3.369185 7.430684 4.299566 40 H 4.995253 8.488618 2.159427 9.960998 6.273121 41 H 5.778747 9.435040 2.139190 9.848213 5.538541 42 H 1.080644 6.926993 5.143882 8.160280 3.147574 43 H 7.610631 1.079210 9.807693 2.942048 8.491481 44 H 3.132786 8.510246 6.182680 8.503818 1.080566 45 H 9.033214 2.733331 11.338142 2.159230 9.485744 46 H 7.262123 4.026170 8.837055 2.141362 6.938604 47 H 10.740618 5.071875 13.186857 3.402260 10.812732 48 H 9.321258 5.888620 11.128357 3.401775 8.681917 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383383 2.783191 0.000000 29 C 2.781890 1.384365 2.419348 0.000000 30 C 2.406582 2.407339 1.398162 1.397186 0.000000 31 C 3.717744 3.719673 2.452854 2.453911 1.434297 32 H 6.808434 6.135700 8.073496 7.512917 8.385516 33 H 5.715727 4.875603 6.801380 6.110068 6.974652 34 H 7.045059 6.431946 8.253733 7.735602 8.562342 35 H 6.211211 4.690468 7.151768 5.873453 7.010695 36 H 7.674273 6.366183 8.731975 7.602937 8.704723 37 H 6.500809 5.571006 7.601250 6.819582 7.744152 38 H 6.940212 5.222685 7.782064 6.291844 7.503480 39 H 8.818040 7.022244 9.700195 8.095139 9.382240 40 H 11.127718 10.211218 12.360966 11.539889 12.553901 41 H 11.225872 9.497691 12.158728 10.577095 11.867219 42 H 9.159149 8.440071 10.261407 9.623265 10.476164 43 H 2.919482 4.307650 4.253018 5.307445 5.288846 44 H 9.648519 8.108049 10.343893 8.918516 10.012288 45 H 1.084018 3.396698 2.130106 3.865808 3.383188 46 H 3.385443 1.082781 3.865886 2.146977 3.393206 47 H 2.145597 3.867003 1.083826 3.400673 2.153510 48 H 3.865796 2.146255 3.400695 1.083917 2.152355 31 32 33 34 35 31 C 0.000000 32 H 9.790581 0.000000 33 H 8.292028 3.274694 0.000000 34 H 9.925180 2.612358 1.778418 0.000000 35 H 8.257365 3.057072 4.236679 4.729455 0.000000 36 H 9.988160 2.502091 4.714956 4.539047 1.774138 37 H 9.059417 2.479457 4.853096 4.875357 1.772740 38 H 8.669042 4.038307 2.590119 3.468173 3.464023 39 H 10.533192 4.296742 4.529354 4.590233 3.535353 40 H 13.915289 4.479507 6.133209 4.638786 6.465395 41 H 13.016112 5.775702 6.598051 6.122106 5.567380 42 H 11.745770 4.901978 3.586232 2.547740 6.828765 43 H 6.628927 5.153064 4.678628 5.370387 5.909930 44 H 10.984210 6.968160 4.767907 5.189344 7.120765 45 H 4.581054 6.840124 5.935699 7.076267 6.668951 46 H 4.598093 5.564212 4.370800 5.915299 3.843901 47 H 2.671426 8.952409 7.698059 9.099649 8.167080 48 H 2.673010 8.040012 6.587901 8.251273 6.095894 36 37 38 39 40 36 H 0.000000 37 H 1.770518 0.000000 38 H 3.973151 4.807040 0.000000 39 H 3.136833 4.686739 2.430640 0.000000 40 H 4.982609 6.165064 6.055225 4.945816 0.000000 41 H 4.509803 6.275581 4.785394 2.500674 4.291335 42 H 6.422457 7.178660 4.529376 5.370582 4.635075 43 H 6.813068 5.587777 6.673659 8.349921 9.327532 44 H 7.260958 8.340536 3.692976 4.686224 7.087873 45 H 7.979066 6.700906 7.476581 9.324062 11.166527 46 H 5.541161 4.969724 4.296600 6.000691 9.452630 47 H 9.714561 8.509130 8.817299 10.758770 13.265105 48 H 7.851865 7.239996 6.364304 8.065302 11.879636 41 42 43 44 45 41 H 0.000000 42 H 6.240186 0.000000 43 H 10.479718 7.593468 0.000000 44 H 5.805532 4.162721 9.321212 0.000000 45 H 11.662344 9.219251 2.262241 10.142508 0.000000 46 H 8.477877 7.873989 4.774257 7.337067 4.286931 47 H 13.209984 11.083437 4.705558 11.283091 2.454598 48 H 10.520127 10.014386 6.327408 8.861949 4.949689 46 47 48 46 H 0.000000 47 H 4.949706 0.000000 48 H 2.480790 4.294495 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748711 0.0628913 0.0597170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8862135239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000036 0.000007 -0.000006 Rot= 1.000000 -0.000014 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2927 1154. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910500 A.U. after 7 cycles NFock= 7 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 0.000022065 -0.000008536 0.000036718 2 9 -0.000002454 0.000004460 -0.000003290 3 9 -0.000008286 -0.000001782 -0.000006193 4 8 -0.000013621 -0.000011306 -0.000005475 5 7 0.000003979 -0.000010946 -0.000024524 6 7 -0.000002239 0.000001803 -0.000038488 7 7 -0.000019333 -0.000006999 0.000018781 8 7 -0.000034491 0.000042835 0.000021412 9 7 0.000043604 0.000014878 0.000016545 10 6 0.000012932 0.000011290 -0.000025497 11 6 -0.000008747 -0.000012599 0.000025454 12 6 0.000005233 -0.000011350 0.000022032 13 6 0.000001598 -0.000006891 0.000050694 14 6 -0.000001322 0.000013789 0.000012846 15 6 -0.000005681 0.000014619 -0.000031104 16 6 0.000011915 0.000006949 -0.000019817 17 6 -0.000010487 -0.000001185 -0.000011991 18 6 0.000016688 -0.000000647 0.000015410 19 6 -0.000001787 -0.000003300 -0.000000856 20 6 0.000021260 0.000011518 -0.000012254 21 6 -0.000000956 0.000004338 0.000002816 22 6 -0.000018425 -0.000004422 -0.000012694 23 6 -0.000001120 -0.000002957 0.000022025 24 6 -0.000019837 0.000004924 -0.000000886 25 6 0.000024366 -0.000012865 -0.000008935 26 6 -0.000009584 -0.000015724 0.000027407 27 6 0.000010144 -0.000008172 0.000009562 28 6 0.000036366 0.000008627 -0.000002896 29 6 -0.000007835 0.000016482 -0.000041312 30 6 0.000015650 -0.000003695 0.000050651 31 6 -0.000072942 -0.000019645 -0.000045446 32 1 -0.000000431 0.000004278 -0.000015535 33 1 -0.000002913 -0.000001105 0.000009455 34 1 0.000005673 -0.000001989 -0.000000847 35 1 0.000002736 -0.000005996 -0.000012043 36 1 0.000004528 0.000000814 0.000001669 37 1 0.000001898 0.000003865 -0.000001152 38 1 0.000008806 0.000000743 -0.000000108 39 1 -0.000009716 -0.000001331 -0.000006163 40 1 0.000000008 -0.000000771 0.000001923 41 1 0.000000699 0.000001787 -0.000002412 42 1 0.000008644 -0.000016108 -0.000009802 43 1 -0.000007109 -0.000004510 0.000002101 44 1 0.000000693 -0.000001740 0.000004342 45 1 0.000004068 0.000006792 -0.000014975 46 1 0.000005721 0.000004318 -0.000002978 47 1 -0.000007467 -0.000001657 0.000000274 48 1 -0.000002491 -0.000000880 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072942 RMS 0.000016575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069092 RMS 0.000009663 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= -1.41D-07 DEPred=-2.12D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 6.18D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00161 0.00347 0.00472 0.00676 0.00713 Eigenvalues --- 0.01010 0.01108 0.01256 0.01512 0.01563 Eigenvalues --- 0.01639 0.01705 0.01807 0.01859 0.02015 Eigenvalues --- 0.02118 0.02123 0.02174 0.02180 0.02201 Eigenvalues --- 0.02211 0.02211 0.02218 0.02226 0.02237 Eigenvalues --- 0.02242 0.02266 0.02271 0.02304 0.02306 Eigenvalues --- 0.02317 0.02379 0.02437 0.02528 0.02545 Eigenvalues --- 0.02571 0.02906 0.03870 0.04555 0.04888 Eigenvalues --- 0.04897 0.05360 0.05607 0.05690 0.05865 Eigenvalues --- 0.05958 0.06738 0.08083 0.09372 0.12835 Eigenvalues --- 0.14703 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16025 0.16068 0.16166 0.16299 0.17000 Eigenvalues --- 0.17859 0.19072 0.20235 0.21964 0.22332 Eigenvalues --- 0.22671 0.23183 0.23415 0.23693 0.24169 Eigenvalues --- 0.24274 0.24634 0.24891 0.24966 0.24999 Eigenvalues --- 0.25051 0.25094 0.25242 0.25723 0.26362 Eigenvalues --- 0.27084 0.27802 0.28958 0.29480 0.30029 Eigenvalues --- 0.31270 0.32584 0.33230 0.34032 0.34555 Eigenvalues --- 0.34651 0.34721 0.34753 0.34950 0.35296 Eigenvalues --- 0.35331 0.35511 0.35520 0.35602 0.35633 Eigenvalues --- 0.35680 0.35696 0.35747 0.35927 0.36103 Eigenvalues --- 0.36231 0.40434 0.41599 0.42154 0.42685 Eigenvalues --- 0.43227 0.43344 0.45008 0.46084 0.46553 Eigenvalues --- 0.47047 0.47271 0.47771 0.47972 0.48023 Eigenvalues --- 0.48439 0.48561 0.49297 0.50056 0.52583 Eigenvalues --- 0.52847 0.53224 0.55076 0.55989 0.60706 Eigenvalues --- 0.62814 0.66124 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.57013506D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62056 0.52103 0.18322 -0.16083 -0.05632 RFO-DIIS coefs: -0.03768 -0.01875 -0.02407 -0.02716 Iteration 1 RMS(Cart)= 0.00054401 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30349 0.00003 -0.00011 0.00013 0.00003 3.30352 R2 3.24539 -0.00003 0.00005 -0.00009 -0.00004 3.24535 R3 2.56169 -0.00000 -0.00001 -0.00000 -0.00001 2.56167 R4 2.53377 0.00001 0.00001 0.00000 0.00001 2.53378 R5 2.65916 -0.00000 0.00004 -0.00004 0.00000 2.65916 R6 1.84447 -0.00000 0.00001 0.00000 0.00001 1.84449 R7 2.55698 -0.00002 0.00006 -0.00010 -0.00003 2.55695 R8 2.74313 0.00001 0.00004 0.00000 0.00004 2.74317 R9 2.53423 0.00001 -0.00005 0.00005 0.00000 2.53423 R10 2.44411 0.00002 -0.00002 0.00004 0.00002 2.44414 R11 2.60763 0.00002 -0.00006 0.00008 0.00002 2.60765 R12 2.49428 -0.00000 0.00000 -0.00001 -0.00000 2.49428 R13 2.49450 0.00002 0.00001 0.00001 0.00002 2.49452 R14 2.55726 0.00002 -0.00006 0.00008 0.00002 2.55727 R15 2.18670 0.00004 -0.00003 0.00004 0.00002 2.18671 R16 2.94756 -0.00001 0.00000 -0.00003 -0.00002 2.94754 R17 2.92109 0.00001 -0.00007 0.00011 0.00004 2.92112 R18 2.90048 -0.00000 -0.00009 0.00010 0.00002 2.90050 R19 2.89445 -0.00001 0.00000 -0.00001 -0.00001 2.89444 R20 2.84921 -0.00001 0.00001 -0.00002 -0.00000 2.84921 R21 2.06548 -0.00001 0.00006 -0.00008 -0.00003 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05710 -0.00000 0.00004 -0.00005 -0.00001 2.05709 R24 2.62947 -0.00002 -0.00001 0.00001 0.00000 2.62947 R25 2.63376 0.00002 -0.00007 0.00009 0.00002 2.63378 R26 2.05886 0.00001 -0.00002 0.00003 0.00001 2.05887 R27 2.06291 -0.00001 0.00002 -0.00004 -0.00001 2.06290 R28 2.06385 -0.00000 0.00002 -0.00002 -0.00001 2.06384 R29 2.61090 0.00000 0.00001 -0.00002 -0.00001 2.61090 R30 2.62564 -0.00001 0.00004 -0.00005 -0.00001 2.62563 R31 2.04579 -0.00000 0.00001 -0.00001 -0.00000 2.04578 R32 2.57963 0.00000 0.00002 -0.00001 0.00000 2.57963 R33 2.78642 -0.00001 -0.00001 0.00001 0.00000 2.78643 R34 2.61565 -0.00000 -0.00001 0.00002 0.00001 2.61566 R35 2.04527 0.00000 -0.00001 0.00002 0.00001 2.04527 R36 2.61355 0.00002 -0.00004 0.00004 0.00001 2.61356 R37 2.04671 0.00000 -0.00002 0.00002 0.00001 2.04672 R38 2.04212 -0.00001 0.00003 -0.00004 -0.00001 2.04211 R39 2.03941 -0.00000 -0.00001 0.00001 -0.00000 2.03941 R40 2.64351 0.00002 -0.00004 0.00006 0.00003 2.64353 R41 2.64243 0.00000 -0.00007 0.00009 0.00002 2.64245 R42 2.04197 -0.00000 0.00002 -0.00002 -0.00001 2.04197 R43 2.61422 0.00002 -0.00000 0.00001 0.00001 2.61422 R44 2.04850 -0.00002 0.00003 -0.00006 -0.00002 2.04847 R45 2.61607 -0.00000 0.00004 -0.00006 -0.00001 2.61606 R46 2.04616 -0.00000 0.00003 -0.00004 -0.00001 2.04615 R47 2.64214 0.00000 -0.00004 0.00005 0.00002 2.64216 R48 2.04813 -0.00001 0.00001 -0.00001 -0.00001 2.04813 R49 2.64030 0.00001 -0.00004 0.00006 0.00002 2.64032 R50 2.04831 -0.00001 0.00000 -0.00000 -0.00000 2.04830 R51 2.71043 -0.00002 0.00006 -0.00009 -0.00003 2.71040 A1 1.55988 -0.00001 0.00003 -0.00004 -0.00001 1.55987 A2 1.88073 0.00001 0.00003 -0.00008 -0.00005 1.88067 A3 2.10071 0.00001 0.00007 0.00001 0.00007 2.10078 A4 1.90649 -0.00001 -0.00005 0.00003 -0.00001 1.90647 A5 2.27544 -0.00001 -0.00001 -0.00003 -0.00004 2.27540 A6 1.95875 -0.00002 0.00005 -0.00009 -0.00004 1.95871 A7 1.79518 0.00001 0.00011 -0.00012 -0.00001 1.79517 A8 1.79341 -0.00003 0.00016 -0.00023 -0.00007 1.79334 A9 1.87220 -0.00001 0.00007 -0.00011 -0.00004 1.87216 A10 1.90333 0.00002 -0.00004 0.00016 0.00012 1.90345 A11 1.92966 -0.00000 0.00004 -0.00001 0.00003 1.92969 A12 1.92211 -0.00001 0.00011 -0.00019 -0.00008 1.92202 A13 1.90872 0.00001 -0.00005 0.00004 -0.00002 1.90870 A14 1.92710 -0.00001 -0.00012 0.00011 -0.00001 1.92709 A15 1.94157 0.00001 -0.00004 0.00006 0.00002 1.94159 A16 1.97113 -0.00000 0.00006 -0.00008 -0.00002 1.97112 A17 1.85517 -0.00000 0.00006 -0.00009 -0.00003 1.85514 A18 1.91679 -0.00001 0.00002 -0.00003 -0.00001 1.91679 A19 1.90325 -0.00000 -0.00004 0.00003 -0.00000 1.90325 A20 1.87263 0.00001 -0.00008 0.00010 0.00003 1.87266 A21 1.94794 0.00001 -0.00000 0.00007 0.00006 1.94800 A22 1.89283 -0.00000 0.00007 -0.00003 0.00004 1.89287 A23 1.87596 -0.00000 -0.00003 -0.00003 -0.00006 1.87589 A24 1.89538 0.00000 -0.00004 0.00010 0.00006 1.89543 A25 1.94218 -0.00000 -0.00005 -0.00001 -0.00006 1.94212 A26 1.90874 -0.00000 0.00006 -0.00010 -0.00004 1.90870 A27 2.14184 0.00001 -0.00012 0.00013 0.00000 2.14185 A28 2.11089 -0.00000 0.00008 -0.00007 0.00001 2.11090 A29 2.03043 -0.00000 0.00005 -0.00006 -0.00001 2.03042 A30 1.92080 0.00002 -0.00012 0.00019 0.00007 1.92088 A31 1.93341 -0.00000 0.00002 -0.00003 -0.00002 1.93340 A32 1.92100 -0.00001 0.00005 -0.00008 -0.00003 1.92097 A33 1.89993 -0.00001 0.00001 -0.00002 -0.00001 1.89992 A34 1.89710 -0.00001 0.00003 -0.00004 -0.00001 1.89709 A35 1.89088 0.00000 0.00002 -0.00002 -0.00001 1.89088 A36 1.98286 0.00001 -0.00002 0.00004 0.00002 1.98288 A37 2.11123 -0.00002 0.00004 -0.00007 -0.00003 2.11120 A38 2.18881 0.00001 -0.00001 0.00002 0.00001 2.18882 A39 2.07779 -0.00000 -0.00005 0.00006 0.00001 2.07779 A40 2.04390 -0.00000 0.00009 -0.00010 -0.00001 2.04389 A41 2.16150 0.00001 -0.00003 0.00004 0.00001 2.16150 A42 2.13065 0.00000 -0.00003 0.00004 0.00001 2.13066 A43 2.05653 0.00001 -0.00002 0.00006 0.00004 2.05657 A44 2.09598 -0.00001 0.00004 -0.00009 -0.00005 2.09593 A45 1.99962 0.00001 -0.00001 0.00002 0.00001 1.99964 A46 2.07313 0.00000 -0.00007 0.00009 0.00003 2.07315 A47 2.21042 -0.00001 0.00008 -0.00012 -0.00004 2.21038 A48 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11327 -0.00000 0.00000 0.00000 0.00000 2.11327 A50 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A51 2.06843 -0.00000 0.00000 -0.00001 -0.00001 2.06842 A52 2.12330 -0.00000 -0.00000 -0.00000 -0.00001 2.12329 A53 2.09146 0.00000 0.00000 0.00001 0.00002 2.09147 A54 1.92898 0.00002 -0.00006 0.00010 0.00005 1.92903 A55 2.14387 -0.00003 0.00011 -0.00017 -0.00006 2.14381 A56 2.21033 0.00001 -0.00006 0.00007 0.00001 2.21034 A57 1.92364 0.00002 -0.00005 0.00007 0.00002 1.92365 A58 2.11083 -0.00002 0.00004 -0.00008 -0.00004 2.11079 A59 2.24871 0.00000 0.00001 0.00001 0.00002 2.24872 A60 2.06884 0.00001 -0.00002 0.00003 0.00000 2.06884 A61 2.08426 -0.00000 0.00002 -0.00003 -0.00001 2.08425 A62 2.13009 -0.00000 0.00001 -0.00000 0.00000 2.13009 A63 2.12354 0.00000 0.00009 -0.00011 -0.00003 2.12352 A64 2.08477 -0.00000 -0.00006 0.00008 0.00002 2.08479 A65 2.07487 -0.00000 -0.00003 0.00003 0.00001 2.07488 A66 2.00069 0.00001 -0.00017 0.00021 0.00005 2.00074 A67 2.12542 -0.00001 0.00010 -0.00014 -0.00004 2.12538 A68 2.15707 -0.00000 0.00007 -0.00008 -0.00001 2.15707 A69 2.10863 -0.00000 0.00001 -0.00002 -0.00001 2.10863 A70 2.09969 0.00001 -0.00003 0.00005 0.00002 2.09971 A71 2.07483 -0.00000 0.00001 -0.00003 -0.00002 2.07481 A72 2.10738 0.00001 -0.00001 0.00003 0.00002 2.10740 A73 2.07304 0.00000 -0.00004 0.00007 0.00002 2.07306 A74 2.10276 -0.00001 0.00006 -0.00010 -0.00004 2.10272 A75 2.09107 -0.00001 0.00006 -0.00009 -0.00003 2.09104 A76 2.10049 -0.00000 0.00002 -0.00003 -0.00001 2.10048 A77 2.09162 0.00001 -0.00008 0.00012 0.00004 2.09166 A78 2.09215 -0.00001 0.00008 -0.00012 -0.00004 2.09211 A79 2.10000 0.00000 -0.00001 0.00001 0.00000 2.10000 A80 2.09104 0.00001 -0.00007 0.00011 0.00004 2.09108 A81 2.09226 0.00002 -0.00010 0.00015 0.00005 2.09231 A82 2.09412 0.00001 0.00006 -0.00006 -0.00001 2.09411 A83 2.09681 -0.00002 0.00005 -0.00009 -0.00004 2.09676 A84 3.14130 -0.00007 -0.00053 -0.00077 -0.00130 3.14001 A85 3.14136 -0.00002 -0.00026 -0.00001 -0.00027 3.14109 D1 0.00634 0.00000 0.00006 -0.00005 0.00001 0.00635 D2 3.12372 0.00000 0.00000 -0.00002 -0.00002 3.12370 D3 -0.00471 -0.00000 0.00003 -0.00003 -0.00000 -0.00471 D4 3.13115 -0.00000 0.00002 0.00001 0.00003 3.13118 D5 -2.80364 0.00001 -0.00056 0.00015 -0.00042 -2.80406 D6 -0.72234 0.00000 -0.00042 -0.00006 -0.00048 -0.72281 D7 1.39962 0.00000 -0.00057 0.00018 -0.00039 1.39923 D8 3.11083 0.00001 0.00020 0.00028 0.00048 3.11131 D9 0.00128 0.00001 0.00007 -0.00012 -0.00005 0.00123 D10 -0.98755 -0.00001 0.00076 -0.00048 0.00028 -0.98727 D11 1.09966 0.00000 0.00075 -0.00033 0.00041 1.10007 D12 -3.12169 -0.00000 0.00084 -0.00049 0.00036 -3.12133 D13 2.11433 -0.00000 0.00093 0.00001 0.00094 2.11527 D14 -2.08165 0.00001 0.00092 0.00016 0.00107 -2.08058 D15 -0.01981 0.00000 0.00101 0.00000 0.00101 -0.01880 D16 -0.00585 -0.00001 -0.00010 0.00018 0.00008 -0.00577 D17 3.14102 -0.00000 -0.00003 0.00003 0.00000 3.14103 D18 -3.11115 -0.00001 -0.00025 -0.00027 -0.00052 -3.11167 D19 0.03573 -0.00001 -0.00019 -0.00042 -0.00060 0.03512 D20 -0.00608 -0.00000 -0.00013 0.00012 -0.00001 -0.00609 D21 -3.12220 -0.00000 -0.00007 0.00009 0.00002 -3.12218 D22 0.00235 0.00000 0.00016 -0.00015 0.00001 0.00236 D23 -3.13350 0.00000 0.00002 -0.00001 0.00001 -3.13349 D24 0.00368 -0.00000 -0.00002 0.00002 -0.00000 0.00368 D25 -3.14151 -0.00000 -0.00003 0.00008 0.00005 -3.14145 D26 0.00752 0.00000 0.00008 -0.00016 -0.00008 0.00744 D27 -3.13960 0.00000 0.00001 -0.00000 0.00001 -3.13960 D28 -0.00707 -0.00000 -0.00004 0.00009 0.00005 -0.00702 D29 3.13819 -0.00000 -0.00003 0.00002 -0.00001 3.13819 D30 -0.90064 0.00001 0.00009 0.00006 0.00015 -0.90049 D31 1.26408 0.00000 0.00014 0.00001 0.00014 1.26423 D32 -2.97032 0.00001 0.00012 0.00004 0.00015 -2.97016 D33 -2.96984 -0.00001 0.00004 0.00004 0.00008 -2.96976 D34 -0.80512 -0.00001 0.00009 -0.00001 0.00007 -0.80504 D35 1.24367 -0.00001 0.00007 0.00002 0.00008 1.24375 D36 1.19269 0.00001 0.00015 0.00000 0.00015 1.19284 D37 -2.92577 0.00000 0.00020 -0.00005 0.00015 -2.92562 D38 -0.87699 0.00001 0.00018 -0.00002 0.00016 -0.87683 D39 1.17502 0.00001 0.00001 0.00012 0.00012 1.17514 D40 -0.91068 0.00000 -0.00005 0.00005 -0.00000 -0.91068 D41 -3.01254 0.00000 -0.00007 0.00011 0.00004 -3.01250 D42 -3.05817 0.00000 0.00013 -0.00003 0.00009 -3.05807 D43 1.13932 -0.00000 0.00007 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-0.00004 1.06206 D62 -1.02867 -0.00000 0.00014 -0.00015 -0.00000 -1.02867 D63 1.94733 -0.00000 -0.00002 -0.00010 -0.00012 1.94722 D64 -1.22148 -0.00000 -0.00008 -0.00007 -0.00015 -1.22163 D65 -2.15758 0.00000 -0.00001 -0.00010 -0.00011 -2.15769 D66 0.95679 0.00000 -0.00007 -0.00007 -0.00014 0.95665 D67 -0.09115 0.00000 -0.00008 -0.00001 -0.00009 -0.09125 D68 3.02322 -0.00000 -0.00015 0.00002 -0.00013 3.02309 D69 0.00166 0.00000 -0.00003 0.00001 -0.00002 0.00164 D70 -3.13948 0.00000 -0.00002 0.00002 -0.00001 -3.13948 D71 3.13705 0.00000 -0.00004 0.00002 -0.00003 3.13702 D72 -0.00408 0.00000 -0.00004 0.00003 -0.00001 -0.00410 D73 3.13887 -0.00000 -0.00003 0.00005 0.00003 3.13890 D74 0.00596 0.00000 0.00003 -0.00001 0.00002 0.00598 D75 0.00336 -0.00000 -0.00001 0.00004 0.00003 0.00340 D76 -3.12955 0.00000 0.00005 -0.00002 0.00003 -3.12953 D77 -3.13946 -0.00000 0.00005 -0.00005 0.00000 -3.13946 D78 0.00235 -0.00000 0.00002 -0.00002 0.00001 0.00236 D79 0.00168 -0.00000 0.00005 -0.00006 -0.00001 0.00167 D80 -3.13969 0.00000 0.00002 -0.00003 -0.00001 -3.13970 D81 -0.00038 -0.00000 0.00005 -0.00008 -0.00003 -0.00040 D82 -3.14112 0.00000 -0.00000 0.00001 0.00000 -3.14112 D83 3.13235 -0.00000 -0.00001 -0.00001 -0.00002 3.13233 D84 -0.00840 -0.00000 -0.00007 0.00007 0.00001 -0.00839 D85 0.00246 -0.00000 -0.00011 0.00011 -0.00000 0.00246 D86 -3.13282 -0.00000 -0.00010 0.00006 -0.00004 -3.13285 D87 3.13778 0.00000 0.00004 -0.00004 -0.00000 3.13778 D88 0.00250 -0.00000 0.00005 -0.00009 -0.00004 0.00247 D89 -3.02220 -0.00000 -0.00010 -0.00024 -0.00034 -3.02254 D90 0.12036 -0.00000 -0.00004 -0.00035 -0.00039 0.11997 D91 0.12590 -0.00000 -0.00026 -0.00009 -0.00034 0.12556 D92 -3.01472 -0.00000 -0.00020 -0.00019 -0.00039 -3.01511 D93 3.14153 -0.00000 0.00005 -0.00008 -0.00002 3.14151 D94 0.00162 -0.00000 -0.00001 0.00003 0.00002 0.00164 D95 -0.00028 -0.00000 0.00008 -0.00011 -0.00003 -0.00030 D96 -3.14019 -0.00000 0.00002 -0.00001 0.00001 -3.14018 D97 3.14104 0.00000 -0.00010 0.00014 0.00004 3.14109 D98 -0.00225 0.00000 -0.00004 0.00004 0.00000 -0.00224 D99 -0.00138 0.00000 -0.00005 0.00006 0.00001 -0.00137 D100 3.13852 -0.00000 0.00001 -0.00004 -0.00003 3.13849 D101 -3.13491 -0.00000 0.00004 -0.00009 -0.00005 -3.13496 D102 0.01512 -0.00000 0.00005 -0.00014 -0.00009 0.01504 D103 0.00572 0.00000 -0.00002 0.00001 -0.00001 0.00572 D104 -3.12743 -0.00000 -0.00000 -0.00004 -0.00004 -3.12747 D105 3.13592 0.00000 -0.00005 0.00010 0.00005 3.13597 D106 -0.00415 0.00000 -0.00005 0.00011 0.00006 -0.00409 D107 -0.00474 -0.00000 0.00001 -0.00000 0.00001 -0.00473 D108 3.13838 0.00000 0.00001 0.00001 0.00002 3.13840 D109 -0.00286 -0.00000 0.00001 -0.00002 -0.00000 -0.00287 D110 -3.14046 0.00000 0.00001 -0.00001 -0.00000 -3.14047 D111 3.13041 0.00000 -0.00000 0.00003 0.00003 3.13044 D112 -0.00719 0.00000 -0.00001 0.00004 0.00003 -0.00716 D113 0.00091 0.00000 0.00001 -0.00000 0.00000 0.00092 D114 -3.13959 -0.00000 -0.00000 -0.00001 -0.00001 -3.13960 D115 3.14096 0.00000 0.00001 -0.00002 -0.00001 3.14095 D116 0.00045 -0.00000 -0.00000 -0.00002 -0.00002 0.00043 D117 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D118 -3.14102 0.00000 -0.00001 0.00003 0.00002 -3.14099 D119 3.13657 0.00000 0.00001 0.00001 0.00001 3.13658 D120 -0.00340 0.00000 0.00000 0.00002 0.00002 -0.00337 D121 0.00202 -0.00000 -0.00001 -0.00000 -0.00001 0.00201 D122 -3.14120 -0.00000 -0.00000 -0.00002 -0.00002 -3.14123 D123 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D124 -0.00070 -0.00000 0.00000 -0.00002 -0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002913 0.000006 NO RMS Displacement 0.000544 0.000004 NO Predicted change in Energy=-1.047494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741595 -1.755583 2.566467 2 9 0 -3.543124 -1.064373 1.752011 3 9 0 -7.013344 -1.084937 -1.383814 4 8 0 -0.862815 0.247174 -1.285458 5 7 0 -2.102672 2.038765 0.692186 6 7 0 1.537930 -1.033691 0.245962 7 7 0 -1.813598 2.731336 -0.433693 8 7 0 -3.461450 3.752175 0.708652 9 7 0 8.616835 1.011632 -1.643024 10 6 0 -1.550151 -0.226354 -0.152558 11 6 0 -0.892466 -1.580544 0.255497 12 6 0 -1.404695 0.801881 0.992450 13 6 0 -3.031911 -0.458236 -0.478849 14 6 0 -0.804297 -2.536599 -0.937900 15 6 0 0.471484 -1.408356 0.874579 16 6 0 -3.957878 -0.864529 0.477008 17 6 0 -3.518172 -0.275096 -1.772103 18 6 0 2.642524 -0.990231 1.071872 19 6 0 -5.295591 -1.082322 0.208714 20 6 0 -4.853905 -0.481302 -2.094283 21 6 0 -3.088630 2.662394 1.353556 22 6 0 2.397769 -1.347663 2.366394 23 6 0 -5.720334 -0.881263 -1.093221 24 6 0 3.937080 -0.570118 0.504581 25 6 0 -2.655877 3.746086 -0.378686 26 6 0 5.120868 -0.637893 1.246854 27 6 0 3.989265 -0.089878 -0.807654 28 6 0 6.324720 -0.231679 0.699600 29 6 0 5.189130 0.317974 -1.364814 30 6 0 6.364430 0.250108 -0.612341 31 6 0 7.610631 0.671580 -1.183745 32 1 0 -1.541918 -2.019634 1.017105 33 1 0 -0.345474 1.026687 1.125809 34 1 0 -1.811656 0.414846 1.924954 35 1 0 -0.141792 -2.124747 -1.698488 36 1 0 -1.789985 -2.697951 -1.378429 37 1 0 -0.409587 -3.502606 -0.615723 38 1 0 -1.040949 1.203667 -1.363439 39 1 0 -2.816071 0.029892 -2.537621 40 1 0 -5.977799 -1.396616 0.987952 41 1 0 -5.224375 -0.337350 -3.101798 42 1 0 -3.492276 2.295006 2.286225 43 1 0 3.083638 -1.388156 3.198642 44 1 0 -2.683987 4.504575 -1.147789 45 1 0 5.109108 -1.018708 2.261699 46 1 0 3.072472 -0.040953 -1.381670 47 1 0 7.237530 -0.288437 1.281175 48 1 0 5.221370 0.690847 -2.382065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415872 0.000000 3 F 8.728893 4.677206 0.000000 4 O 4.628444 4.257984 6.293902 0.000000 5 N 5.099006 3.581563 6.179157 2.942469 0.000000 6 N 2.557346 5.299644 8.705348 3.122409 4.784672 7 N 5.971801 4.709136 6.519511 2.792947 1.353078 8 N 7.173037 4.928935 6.355471 4.797334 2.186852 9 N 9.348620 12.794555 15.772294 9.517142 11.018894 10 C 3.870884 2.881249 5.665653 1.407168 2.479846 11 C 2.835732 3.087390 6.355951 2.390810 3.841184 12 C 3.691167 2.938148 6.376806 2.406283 1.451625 13 C 5.019602 2.367589 4.130801 2.419339 2.910296 14 C 3.909010 4.111477 6.392059 2.805996 5.027615 15 C 1.748146 4.123747 7.824806 3.030988 4.306065 16 C 5.219662 1.355579 3.584286 3.731164 3.452131 17 C 6.257847 3.611504 3.608716 2.749639 3.664739 18 C 2.536357 6.223369 9.963691 4.401769 5.642328 19 C 6.516126 2.335216 2.342398 4.863087 4.491065 20 C 7.392970 4.105131 2.352087 4.136868 4.656655 21 C 5.971624 3.775463 6.077751 4.213304 1.341057 22 C 1.717364 5.979291 10.134206 5.148876 5.875784 23 C 7.477585 3.587356 1.340821 4.990573 4.980133 24 C 3.983443 7.599593 11.123976 5.187600 6.581798 25 C 7.105287 5.335503 6.583052 4.034810 2.089916 26 C 4.708358 8.689178 12.424144 6.557469 7.723450 27 C 4.970577 8.014887 11.062527 4.887185 6.625130 28 C 6.081017 9.958679 13.526737 7.471975 8.727881 29 C 6.287700 9.374312 12.282869 6.052879 7.769347 30 C 6.763423 10.270231 13.466341 7.258524 8.751737 31 C 8.193831 11.663552 14.730445 8.484677 9.986820 32 H 2.772125 2.336115 6.047691 3.301726 4.109820 33 H 3.316360 3.871644 7.430858 2.586404 2.073662 34 H 3.411949 2.283851 6.344671 3.351889 2.059496 35 H 4.371098 4.959778 6.956899 2.513260 5.186059 36 H 4.781126 3.942300 5.466747 3.089021 5.178967 37 H 3.808365 4.622791 7.074227 3.835988 5.940030 38 H 5.232474 4.594661 6.395906 0.976060 2.459723 39 H 6.472760 4.486309 4.493463 2.330307 3.869905 40 H 6.911644 2.573289 2.606678 5.833823 5.187093 41 H 8.350654 5.187932 2.590515 4.760669 5.457588 42 H 5.866129 3.401969 6.106645 4.885141 2.130169 43 H 2.453530 6.790548 11.092334 6.193217 6.702531 44 H 8.044867 6.337203 7.074014 4.632611 3.131079 45 H 4.439711 8.667351 12.658909 7.060356 7.988822 46 H 4.894970 7.391444 10.139703 3.946993 5.950481 47 H 6.782453 10.818792 14.519779 8.514110 9.643762 48 H 7.109245 9.848235 12.403150 6.198120 8.056643 6 7 8 9 10 6 N 0.000000 7 N 5.086266 0.000000 8 N 6.936310 2.249995 0.000000 9 N 7.606741 10.640197 12.606582 0.000000 10 C 3.216653 2.982679 4.497048 10.349962 0.000000 11 C 2.491177 4.462709 5.936574 10.037457 1.559772 12 C 3.547620 2.433903 3.607633 10.364399 1.545791 13 C 4.662612 3.414630 4.395705 11.798691 1.534877 14 C 3.024284 5.387397 7.022839 10.091822 2.551527 15 C 1.293383 4.906141 6.490499 8.862359 2.557176 16 C 5.503263 4.284572 4.649091 12.889450 2.569196 17 C 5.496565 3.706150 4.730356 12.203718 2.549197 18 C 1.379907 5.997816 7.738270 6.860795 4.434102 19 C 6.833796 5.203936 5.194841 14.190461 3.858953 20 C 6.829161 4.724624 5.264761 13.560727 3.840584 21 C 6.024356 2.196524 1.320045 12.195179 3.602799 22 C 2.309574 6.497255 7.942726 7.766497 4.815447 23 C 7.382347 5.361757 5.460591 14.472033 4.324833 24 C 2.457174 6.697033 8.571003 5.386488 5.537121 25 C 6.389403 1.319916 1.353251 11.668326 4.129654 26 C 3.741107 7.890675 9.654974 4.826398 6.828632 27 C 2.830183 6.463151 8.519021 4.829655 5.579688 28 C 4.874666 8.734760 10.565997 3.505353 7.920846 29 C 4.213414 7.465219 9.535487 3.508237 6.869044 30 C 5.067537 8.548014 10.514628 2.591438 7.942230 31 C 6.467590 9.675808 11.647412 1.157159 9.262266 32 H 3.324486 4.974971 6.090445 10.930010 2.141035 33 H 2.926858 2.737382 4.160722 9.380279 2.157680 34 H 4.017089 3.305956 3.916500 11.038118 2.189881 35 H 2.791551 5.289251 7.166077 9.303413 2.824406 36 H 4.059979 5.510920 6.982394 11.051376 2.769309 37 H 3.260500 6.392684 7.981208 10.144455 3.499890 38 H 3.774462 1.948124 4.080107 9.663738 1.941772 39 H 5.276065 3.567809 4.980983 11.509798 2.712331 40 H 7.560981 6.033376 5.737601 15.024148 4.719569 41 H 7.577675 5.307449 5.861028 13.983091 4.712776 42 H 6.367564 3.225879 2.147796 12.795179 4.009584 43 H 3.351593 7.358463 8.686842 7.734144 5.835437 44 H 7.102078 2.100449 2.148704 11.838686 4.965658 45 H 4.100820 8.321767 9.931149 5.627902 7.127565 46 H 2.447353 5.697186 7.838967 5.649443 4.786829 47 H 5.840592 9.694468 11.450873 3.484767 8.904089 48 H 4.842343 7.579612 9.711623 3.489737 7.187869 11 12 13 14 15 11 C 0.000000 12 C 2.545864 0.000000 13 C 2.525087 2.529911 0.000000 14 C 1.531670 3.902843 3.081004 0.000000 15 C 1.507736 2.901567 3.874051 2.487093 0.000000 16 C 3.155709 3.092143 1.391456 3.839643 4.480297 17 C 3.565066 3.642722 1.393735 3.629795 4.920016 18 C 3.675743 4.426957 5.906519 4.279137 2.219722 19 C 4.431470 4.393580 2.446727 4.858124 5.814536 20 C 4.735272 4.803284 2.435123 4.686234 6.167118 21 C 4.902182 2.535260 3.619289 6.123599 5.429073 22 C 3.916090 4.578972 6.194184 4.752384 2.437164 23 C 5.061260 5.080132 2.789986 5.189574 6.518334 24 C 4.940396 5.536691 7.038927 5.331834 3.584675 25 C 5.646662 3.480491 4.222293 6.573675 6.157868 26 C 6.166973 6.687349 8.335354 6.594378 4.727470 27 C 5.213796 5.755903 7.038517 5.383461 4.116197 28 C 7.355572 7.803708 9.433272 7.669221 5.972902 29 C 6.573856 7.019215 8.304996 6.652218 5.500116 30 C 7.534386 7.952302 9.423949 7.698206 6.299861 31 C 8.913256 9.275177 10.725534 9.009100 7.715585 32 H 1.092994 2.824957 2.626008 2.152529 2.108972 33 H 2.802552 1.090995 3.463650 4.143238 2.580692 34 H 2.759271 1.088567 2.833649 4.233407 3.104849 35 H 2.162805 4.171477 3.552122 1.089509 2.740437 36 H 2.173443 4.244802 2.714396 1.091641 3.442868 37 H 2.164837 4.701603 4.020386 1.092137 2.717198 38 H 3.224102 2.417428 2.740138 3.771827 3.757504 39 H 3.754366 3.879349 2.126828 3.632246 4.951735 40 H 5.141102 5.074120 3.422033 5.636806 6.450290 41 H 5.619822 5.714077 3.420727 5.390384 7.028615 42 H 5.089475 2.874243 3.929111 6.400361 5.605268 43 H 4.950607 5.459732 7.196432 5.791886 3.496430 44 H 6.496725 4.463984 5.019764 7.290776 7.000694 45 H 6.352904 6.881508 8.608189 6.892734 4.856282 46 H 4.557563 5.137299 6.184877 4.631902 3.704806 47 H 8.295685 8.715515 10.420554 8.639995 6.870147 48 H 7.035264 7.436694 8.547472 6.986464 6.129747 16 17 18 19 20 16 C 0.000000 17 C 2.366278 0.000000 18 C 6.628346 6.823034 0.000000 19 C 1.381626 2.781091 7.985436 0.000000 20 C 2.749775 1.389425 8.153526 2.420766 0.000000 21 C 3.736724 4.310811 6.801994 4.494913 4.988649 22 C 6.648116 7.299035 1.365082 7.994609 8.557745 23 C 2.360540 2.382821 8.639265 1.384148 1.383038 24 C 7.900494 7.800712 1.474513 9.251600 9.167519 25 C 4.866743 4.342242 7.253266 5.534135 5.064129 26 C 9.114146 9.158534 2.509372 10.477494 10.520637 27 C 8.087493 7.571399 2.481324 9.392897 8.944847 28 C 10.304459 10.148583 3.777904 11.661741 11.525179 29 C 9.405231 8.736975 3.759527 10.694213 10.101164 30 C 10.439308 9.964272 4.269379 11.764591 11.339408 31 C 11.787627 11.184482 5.703641 13.099073 12.550812 32 H 2.731819 3.837795 4.309550 3.952482 4.797547 33 H 4.128814 4.489827 3.605412 5.458264 5.741862 34 H 2.887839 4.129945 4.747811 4.162306 5.119827 35 H 4.569841 3.850529 4.088329 5.593364 5.006154 36 H 3.391732 3.001972 5.344850 4.173554 3.848842 37 H 4.554545 4.627887 4.298300 5.514572 5.573722 38 H 4.021586 2.913826 4.930710 5.079310 4.232244 39 H 3.345400 1.082581 6.623091 3.863599 2.147239 40 H 2.150409 3.863349 8.630304 1.082311 3.406040 41 H 3.832726 2.164045 8.929382 3.394046 1.083078 42 H 3.670519 4.803761 7.064220 4.355955 5.361974 43 H 7.567326 8.338531 2.208184 8.901948 9.583425 44 H 5.752394 4.891921 7.968155 6.314586 5.519363 45 H 9.242247 9.552721 2.738710 10.605496 10.886919 46 H 7.318387 6.606349 2.665681 8.581273 7.970519 47 H 11.239028 11.180690 4.653000 12.603950 12.555227 48 H 9.739204 8.813892 4.626678 10.975552 10.147311 21 22 23 24 25 21 C 0.000000 22 C 6.870732 0.000000 23 C 5.046790 8.836858 0.000000 24 C 7.780134 2.537794 9.793642 0.000000 25 C 2.088619 7.682518 5.595874 7.929493 0.000000 26 C 8.848679 3.028599 11.093549 1.398898 9.074107 27 C 7.895722 3.766891 9.745982 1.398326 7.684826 28 C 9.869877 4.409600 12.195061 2.419380 9.881116 29 C 9.022591 4.948531 10.978540 2.418879 8.617919 30 C 9.952096 5.211538 12.147131 2.795052 9.676901 31 C 11.174767 6.622293 13.421407 4.229331 10.747181 32 H 4.942357 4.218206 4.817523 5.690623 6.035947 33 H 3.201922 3.834315 6.119926 4.612589 3.872544 34 H 2.647381 4.584819 5.105589 6.002964 4.137225 35 H 6.396526 4.855563 5.747411 4.889538 6.521440 36 H 6.154958 5.777911 4.339279 6.393174 6.578363 37 H 7.004466 4.627963 5.941673 5.361723 7.592466 38 H 3.701748 5.678531 5.129971 5.605050 3.168852 39 H 4.705912 7.289111 3.369160 7.431019 4.300786 40 H 4.995651 8.488382 2.159434 9.961002 6.272977 41 H 5.780143 9.434984 2.139206 9.848472 5.539581 42 H 1.080636 6.925901 5.145248 8.159566 3.147530 43 H 7.609742 1.079209 9.807494 2.942025 8.491157 44 H 3.132746 8.510136 6.183012 8.504197 1.080563 45 H 9.032061 2.733227 11.338042 2.159246 9.485245 46 H 7.262831 4.026251 8.837577 2.141380 6.939858 47 H 10.739749 5.071780 13.186942 3.402266 10.812586 48 H 9.321907 5.888642 11.128951 3.401788 8.683262 26 27 28 29 30 26 C 0.000000 27 C 2.408703 0.000000 28 C 1.383386 2.783213 0.000000 29 C 2.781934 1.384357 2.419399 0.000000 30 C 2.406574 2.407311 1.398172 1.397195 0.000000 31 C 3.717722 3.719618 2.452842 2.453873 1.434280 32 H 6.808429 6.135772 8.073512 7.512986 8.385533 33 H 5.715450 4.875958 6.801223 6.110427 6.974744 34 H 7.044712 6.432153 8.253491 7.735824 8.562324 35 H 6.211390 4.690406 7.151945 5.873410 7.010747 36 H 7.674362 6.366126 8.732076 7.602896 8.704736 37 H 6.500900 5.570767 7.601311 6.819354 7.744042 38 H 6.940674 5.223525 7.782636 6.292721 7.504203 39 H 8.818343 7.022801 9.700622 8.095783 9.382793 40 H 11.127582 10.211471 12.360914 11.540174 12.554013 41 H 11.226092 9.498184 12.159087 10.577695 11.867725 42 H 9.157971 8.439978 10.260357 9.623178 10.475588 43 H 2.919362 4.307679 4.252913 5.307458 5.288771 44 H 9.648578 8.109068 10.344165 8.919680 10.013044 45 H 1.084005 3.396719 2.130089 3.865840 3.383169 46 H 3.385470 1.082774 3.865900 2.146941 3.393166 47 H 2.145590 3.867022 1.083823 3.400726 2.153540 48 H 3.865838 2.146248 3.400749 1.083915 2.152385 31 32 33 34 35 31 C 0.000000 32 H 9.790584 0.000000 33 H 8.292150 3.274655 0.000000 34 H 9.925192 2.612210 1.778391 0.000000 35 H 8.257389 3.057098 4.236706 4.729409 0.000000 36 H 9.988155 2.502046 4.714950 4.538977 1.774131 37 H 9.059270 2.479417 4.852993 4.875168 1.772735 38 H 8.669789 4.038270 2.590629 3.468394 3.463969 39 H 10.533796 4.296521 4.529698 4.590383 3.535305 40 H 13.915428 4.479513 6.133065 4.638546 6.465764 41 H 13.016691 5.775459 6.598252 6.122147 5.567470 42 H 11.745244 4.902110 3.585744 2.547548 6.829194 43 H 6.628839 5.153022 4.678345 5.370009 5.909978 44 H 10.985095 6.968242 4.767976 5.189277 7.121372 45 H 4.581024 6.840103 5.935179 7.075694 6.669209 46 H 4.598018 5.564341 4.371460 5.915761 3.843704 47 H 2.671455 8.952401 7.697768 9.099277 8.167302 48 H 2.672997 8.040095 6.588453 8.251670 6.095765 36 37 38 39 40 36 H 0.000000 37 H 1.770505 0.000000 38 H 3.972896 4.806943 0.000000 39 H 3.136511 4.686512 2.430537 0.000000 40 H 4.983072 6.165383 6.054997 4.945817 0.000000 41 H 4.509709 6.275476 4.785152 2.500618 4.291357 42 H 6.423169 7.178898 4.529908 5.371916 4.635883 43 H 6.813027 5.587745 6.674005 8.349978 9.327210 44 H 7.261461 8.340919 3.693518 4.687416 7.087640 45 H 7.979215 6.701141 7.476882 9.324241 11.166232 46 H 5.541041 4.969350 4.297632 6.001347 9.453059 47 H 9.714694 8.509260 8.817799 10.759155 13.264952 48 H 7.851773 7.239660 6.365314 8.066072 11.880063 41 42 43 44 45 41 H 0.000000 42 H 6.241815 0.000000 43 H 10.479638 7.592156 0.000000 44 H 5.806544 4.162689 9.321010 0.000000 45 H 11.662427 9.217652 2.262053 10.142168 0.000000 46 H 8.478464 7.874394 4.774342 7.338484 4.286960 47 H 13.210296 11.082105 4.705410 11.283143 2.454568 48 H 10.520874 10.014683 6.327435 8.863556 4.949719 46 47 48 46 H 0.000000 47 H 4.949718 0.000000 48 H 2.480743 4.294558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748799 0.0628868 0.0597157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8552913901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000008 0.000037 0.000054 Rot= 1.000000 -0.000009 0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2739 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1624 723. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910505 A.U. after 7 cycles NFock= 7 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 0.000014887 -0.000008323 0.000025586 2 9 -0.000000982 0.000000169 0.000001892 3 9 -0.000003289 0.000000476 -0.000003602 4 8 -0.000027764 0.000020054 0.000004107 5 7 0.000008545 -0.000008815 -0.000010889 6 7 -0.000008935 -0.000004044 -0.000017261 7 7 -0.000013478 -0.000007902 0.000009567 8 7 -0.000007458 0.000016918 0.000019425 9 7 0.000005270 0.000011761 -0.000023289 10 6 0.000006521 0.000007925 -0.000013939 11 6 0.000000383 -0.000007497 0.000013486 12 6 -0.000004174 -0.000001741 0.000005887 13 6 0.000002932 -0.000001985 0.000040738 14 6 -0.000001666 0.000010146 0.000011575 15 6 0.000000985 0.000009119 -0.000031705 16 6 0.000014721 0.000008158 -0.000023569 17 6 -0.000007052 0.000000085 -0.000007347 18 6 0.000019143 0.000004974 0.000012497 19 6 -0.000009500 -0.000001704 -0.000008503 20 6 0.000016893 0.000007289 -0.000008327 21 6 -0.000013013 -0.000001855 0.000008473 22 6 -0.000012605 -0.000003566 -0.000010784 23 6 -0.000004215 -0.000006470 0.000020241 24 6 -0.000013588 0.000001351 -0.000005511 25 6 0.000019109 -0.000004643 -0.000025726 26 6 -0.000013002 -0.000006424 0.000008077 27 6 0.000001815 -0.000009297 0.000017583 28 6 0.000030147 0.000009198 -0.000011052 29 6 -0.000004460 0.000006531 -0.000014686 30 6 -0.000012481 0.000001923 -0.000006145 31 6 0.000003417 -0.000016685 0.000042622 32 1 -0.000002343 -0.000001583 -0.000007036 33 1 -0.000002956 0.000001140 0.000000862 34 1 0.000007305 -0.000003299 0.000000738 35 1 0.000000796 -0.000003165 -0.000005237 36 1 0.000000259 -0.000000059 -0.000000995 37 1 0.000002724 0.000000271 -0.000001732 38 1 0.000014051 -0.000008101 0.000004683 39 1 -0.000005250 0.000000289 -0.000003943 40 1 0.000001585 -0.000000141 0.000000431 41 1 0.000000415 0.000001440 0.000000539 42 1 0.000004291 -0.000014858 -0.000003567 43 1 -0.000005077 -0.000003443 0.000000172 44 1 -0.000000461 0.000001585 0.000002977 45 1 0.000003002 0.000003454 -0.000008133 46 1 -0.000001446 0.000002083 -0.000001605 47 1 -0.000004094 -0.000000152 -0.000002951 48 1 0.000000095 -0.000000588 0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042622 RMS 0.000011135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042986 RMS 0.000006608 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= -4.90D-08 DEPred=-1.05D-07 R= 4.68D-01 Trust test= 4.68D-01 RLast= 2.81D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00172 0.00346 0.00477 0.00675 0.00711 Eigenvalues --- 0.01011 0.01103 0.01258 0.01515 0.01551 Eigenvalues --- 0.01685 0.01704 0.01806 0.01945 0.02037 Eigenvalues --- 0.02117 0.02125 0.02175 0.02180 0.02205 Eigenvalues --- 0.02211 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02242 0.02266 0.02270 0.02303 0.02306 Eigenvalues --- 0.02317 0.02424 0.02463 0.02530 0.02558 Eigenvalues --- 0.02847 0.02932 0.03884 0.04840 0.04898 Eigenvalues --- 0.05360 0.05597 0.05688 0.05851 0.05928 Eigenvalues --- 0.06778 0.07821 0.08090 0.09380 0.12824 Eigenvalues --- 0.14710 0.15961 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16007 0.16031 0.16088 0.16304 0.16930 Eigenvalues --- 0.17893 0.19092 0.20105 0.21967 0.22332 Eigenvalues --- 0.22612 0.23167 0.23444 0.23685 0.24123 Eigenvalues --- 0.24321 0.24660 0.24912 0.24937 0.24997 Eigenvalues --- 0.25022 0.25135 0.25695 0.25936 0.26468 Eigenvalues --- 0.26978 0.27793 0.28896 0.29478 0.30368 Eigenvalues --- 0.31420 0.32788 0.33105 0.34484 0.34574 Eigenvalues --- 0.34648 0.34727 0.34782 0.34967 0.35302 Eigenvalues --- 0.35345 0.35487 0.35519 0.35538 0.35622 Eigenvalues --- 0.35681 0.35707 0.35773 0.35919 0.36130 Eigenvalues --- 0.36187 0.40381 0.42148 0.42504 0.42735 Eigenvalues --- 0.43239 0.43390 0.45144 0.46023 0.46773 Eigenvalues --- 0.46990 0.47189 0.47590 0.47978 0.48091 Eigenvalues --- 0.48542 0.48925 0.49536 0.50102 0.52278 Eigenvalues --- 0.52916 0.53531 0.55201 0.56098 0.60847 Eigenvalues --- 0.62875 0.66153 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.46283746D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79189 0.27843 -0.05402 -0.05889 0.02017 RFO-DIIS coefs: 0.00266 0.00971 0.01076 -0.00241 0.00170 Iteration 1 RMS(Cart)= 0.00031681 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30352 0.00002 -0.00000 0.00007 0.00007 3.30359 R2 3.24535 -0.00001 -0.00000 -0.00004 -0.00004 3.24530 R3 2.56167 0.00000 -0.00000 0.00000 0.00000 2.56167 R4 2.53378 0.00000 0.00001 -0.00000 0.00000 2.53379 R5 2.65916 -0.00001 0.00001 -0.00002 -0.00001 2.65915 R6 1.84449 -0.00001 0.00000 -0.00002 -0.00002 1.84447 R7 2.55695 -0.00001 0.00001 -0.00003 -0.00002 2.55692 R8 2.74317 -0.00001 -0.00000 -0.00002 -0.00002 2.74316 R9 2.53423 0.00000 -0.00000 0.00001 0.00001 2.53424 R10 2.44414 0.00000 0.00001 -0.00000 0.00001 2.44415 R11 2.60765 0.00002 0.00001 0.00002 0.00003 2.60768 R12 2.49428 -0.00001 -0.00000 -0.00000 -0.00001 2.49427 R13 2.49452 0.00001 0.00001 0.00001 0.00002 2.49455 R14 2.55727 0.00003 0.00001 0.00003 0.00004 2.55732 R15 2.18671 0.00002 0.00000 0.00001 0.00001 2.18673 R16 2.94754 0.00001 0.00002 -0.00001 0.00001 2.94755 R17 2.92112 -0.00002 0.00001 -0.00003 -0.00003 2.92110 R18 2.90050 -0.00001 0.00002 -0.00004 -0.00002 2.90048 R19 2.89444 -0.00001 0.00001 -0.00004 -0.00003 2.89441 R20 2.84921 -0.00000 0.00001 -0.00002 -0.00001 2.84920 R21 2.06546 -0.00000 -0.00001 0.00001 -0.00001 2.06545 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00001 2.06168 R23 2.05709 -0.00000 -0.00000 -0.00001 -0.00001 2.05708 R24 2.62947 -0.00002 0.00001 -0.00005 -0.00004 2.62943 R25 2.63378 0.00001 0.00001 0.00002 0.00003 2.63380 R26 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61090 0.00001 -0.00000 0.00001 0.00001 2.61091 R30 2.62563 -0.00001 -0.00000 -0.00002 -0.00002 2.62561 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57963 -0.00000 -0.00000 -0.00000 -0.00001 2.57963 R33 2.78643 -0.00001 0.00001 -0.00002 -0.00001 2.78641 R34 2.61566 -0.00001 0.00000 -0.00001 -0.00001 2.61565 R35 2.04527 -0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61356 0.00001 0.00000 0.00002 0.00002 2.61359 R37 2.04672 -0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04211 -0.00000 -0.00000 -0.00001 -0.00001 2.04210 R39 2.03941 -0.00000 0.00000 -0.00001 -0.00000 2.03941 R40 2.64353 0.00001 0.00001 0.00001 0.00001 2.64355 R41 2.64245 -0.00001 0.00002 -0.00003 -0.00001 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61422 0.00002 -0.00001 0.00003 0.00003 2.61425 R44 2.04847 -0.00001 -0.00000 -0.00002 -0.00002 2.04845 R45 2.61606 0.00000 -0.00001 0.00001 0.00000 2.61606 R46 2.04615 0.00000 -0.00001 0.00001 0.00000 2.04615 R47 2.64216 -0.00001 0.00001 -0.00002 -0.00001 2.64215 R48 2.04813 -0.00000 0.00000 -0.00001 -0.00001 2.04812 R49 2.64032 0.00001 0.00001 0.00001 0.00002 2.64033 R50 2.04830 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R51 2.71040 -0.00000 -0.00001 -0.00000 -0.00001 2.71038 A1 1.55987 -0.00000 0.00001 -0.00003 -0.00002 1.55985 A2 1.88067 0.00001 0.00000 0.00004 0.00004 1.88072 A3 2.10078 -0.00001 -0.00001 -0.00000 -0.00001 2.10077 A4 1.90647 0.00000 0.00001 -0.00001 -0.00000 1.90647 A5 2.27540 0.00000 -0.00001 0.00002 0.00001 2.27541 A6 1.95871 -0.00001 0.00000 -0.00003 -0.00003 1.95868 A7 1.79517 0.00001 -0.00000 0.00002 0.00002 1.79519 A8 1.79334 -0.00001 0.00001 -0.00004 -0.00003 1.79331 A9 1.87216 0.00001 -0.00001 0.00008 0.00007 1.87223 A10 1.90345 -0.00000 -0.00001 0.00004 0.00003 1.90347 A11 1.92969 -0.00000 0.00000 -0.00003 -0.00003 1.92966 A12 1.92202 0.00000 0.00001 -0.00003 -0.00003 1.92200 A13 1.90870 0.00000 0.00003 -0.00004 -0.00001 1.90869 A14 1.92709 -0.00000 -0.00001 -0.00002 -0.00003 1.92706 A15 1.94159 0.00000 0.00001 0.00002 0.00003 1.94162 A16 1.97112 0.00000 0.00001 0.00000 0.00001 1.97113 A17 1.85514 -0.00000 -0.00000 -0.00002 -0.00003 1.85512 A18 1.91679 -0.00001 0.00000 -0.00003 -0.00003 1.91676 A19 1.90325 -0.00000 -0.00001 -0.00002 -0.00004 1.90321 A20 1.87266 0.00000 -0.00001 0.00006 0.00005 1.87270 A21 1.94800 -0.00003 -0.00001 -0.00007 -0.00008 1.94792 A22 1.89287 0.00001 -0.00001 0.00001 -0.00001 1.89286 A23 1.87589 0.00001 -0.00000 0.00006 0.00006 1.87595 A24 1.89543 0.00001 0.00002 0.00001 0.00002 1.89546 A25 1.94212 0.00001 0.00001 0.00002 0.00003 1.94215 A26 1.90870 -0.00001 -0.00000 -0.00002 -0.00002 1.90868 A27 2.14185 0.00001 0.00000 0.00004 0.00005 2.14189 A28 2.11090 -0.00001 0.00000 -0.00003 -0.00003 2.11087 A29 2.03042 -0.00000 -0.00001 -0.00001 -0.00002 2.03041 A30 1.92088 0.00001 0.00002 0.00004 0.00006 1.92093 A31 1.93340 -0.00000 -0.00000 -0.00000 -0.00000 1.93339 A32 1.92097 -0.00000 -0.00001 -0.00002 -0.00002 1.92095 A33 1.89992 -0.00000 -0.00000 -0.00000 -0.00000 1.89992 A34 1.89709 -0.00000 -0.00000 -0.00002 -0.00002 1.89706 A35 1.89088 0.00000 -0.00001 0.00000 -0.00000 1.89087 A36 1.98288 0.00000 -0.00001 0.00002 0.00001 1.98289 A37 2.11120 -0.00001 0.00000 -0.00004 -0.00004 2.11116 A38 2.18882 0.00001 0.00001 0.00002 0.00003 2.18885 A39 2.07779 -0.00000 0.00001 -0.00001 -0.00001 2.07779 A40 2.04389 -0.00000 -0.00001 -0.00000 -0.00002 2.04387 A41 2.16150 0.00001 0.00000 0.00002 0.00002 2.16152 A42 2.13066 0.00000 0.00000 0.00000 0.00001 2.13067 A43 2.05657 0.00001 0.00001 0.00002 0.00003 2.05660 A44 2.09593 -0.00001 -0.00001 -0.00003 -0.00004 2.09589 A45 1.99964 0.00000 0.00000 0.00000 0.00000 1.99964 A46 2.07315 -0.00000 0.00002 -0.00003 -0.00001 2.07315 A47 2.21038 0.00000 -0.00002 0.00002 0.00000 2.21038 A48 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04526 A49 2.11327 -0.00000 -0.00000 -0.00001 -0.00001 2.11326 A50 2.12465 0.00000 0.00000 0.00000 0.00001 2.12466 A51 2.06842 0.00000 -0.00000 0.00001 0.00000 2.06842 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00001 -0.00000 0.00000 2.09148 A54 1.92903 -0.00000 -0.00002 0.00003 0.00001 1.92904 A55 2.14381 -0.00001 0.00000 -0.00009 -0.00008 2.14372 A56 2.21034 0.00001 0.00001 0.00006 0.00007 2.21041 A57 1.92365 0.00001 -0.00000 0.00004 0.00003 1.92369 A58 2.11079 -0.00001 0.00000 -0.00005 -0.00005 2.11074 A59 2.24872 0.00000 0.00000 0.00001 0.00001 2.24874 A60 2.06884 0.00001 -0.00000 0.00002 0.00002 2.06886 A61 2.08425 -0.00000 -0.00001 -0.00000 -0.00001 2.08424 A62 2.13009 -0.00000 0.00001 -0.00002 -0.00001 2.13008 A63 2.12352 0.00001 -0.00003 0.00004 0.00002 2.12353 A64 2.08479 -0.00001 0.00002 -0.00003 -0.00001 2.08478 A65 2.07488 -0.00000 0.00001 -0.00001 -0.00001 2.07487 A66 2.00074 -0.00000 -0.00001 0.00001 -0.00000 2.00073 A67 2.12538 0.00000 -0.00000 0.00000 0.00000 2.12538 A68 2.15707 0.00000 0.00001 -0.00001 -0.00000 2.15706 A69 2.10863 0.00000 -0.00000 0.00001 0.00000 2.10863 A70 2.09971 0.00000 0.00000 0.00001 0.00001 2.09973 A71 2.07481 -0.00000 -0.00000 -0.00002 -0.00002 2.07480 A72 2.10740 0.00001 0.00000 0.00002 0.00002 2.10742 A73 2.07306 -0.00000 0.00002 -0.00001 0.00000 2.07307 A74 2.10272 -0.00000 -0.00002 -0.00001 -0.00002 2.10270 A75 2.09104 -0.00001 -0.00001 -0.00001 -0.00002 2.09102 A76 2.10048 0.00000 -0.00001 0.00001 0.00000 2.10048 A77 2.09166 0.00000 0.00002 0.00000 0.00002 2.09168 A78 2.09211 -0.00000 -0.00001 -0.00001 -0.00002 2.09208 A79 2.10000 0.00000 -0.00000 0.00001 0.00001 2.10001 A80 2.09108 0.00000 0.00002 -0.00000 0.00001 2.09109 A81 2.09231 0.00000 0.00002 0.00001 0.00003 2.09234 A82 2.09411 -0.00001 -0.00001 -0.00001 -0.00002 2.09409 A83 2.09676 0.00001 -0.00001 0.00000 -0.00001 2.09676 A84 3.14001 0.00004 0.00034 0.00025 0.00060 3.14060 A85 3.14109 -0.00000 0.00009 -0.00039 -0.00030 3.14079 D1 0.00635 0.00000 -0.00001 0.00010 0.00009 0.00644 D2 3.12370 0.00000 -0.00002 0.00000 -0.00002 3.12368 D3 -0.00471 -0.00000 -0.00001 -0.00003 -0.00004 -0.00475 D4 3.13118 -0.00000 -0.00000 -0.00002 -0.00002 3.13116 D5 -2.80406 0.00001 0.00011 0.00017 0.00028 -2.80378 D6 -0.72281 0.00001 0.00010 0.00020 0.00030 -0.72251 D7 1.39923 0.00000 0.00008 0.00018 0.00027 1.39950 D8 3.11131 0.00000 -0.00007 0.00021 0.00014 3.11145 D9 0.00123 0.00000 -0.00002 0.00018 0.00016 0.00139 D10 -0.98727 0.00000 -0.00007 -0.00005 -0.00012 -0.98739 D11 1.10007 -0.00000 -0.00006 -0.00008 -0.00014 1.09993 D12 -3.12133 0.00000 -0.00007 -0.00007 -0.00014 -3.12147 D13 2.11527 -0.00000 -0.00014 -0.00001 -0.00015 2.11512 D14 -2.08058 -0.00000 -0.00013 -0.00004 -0.00017 -2.08075 D15 -0.01880 0.00000 -0.00014 -0.00003 -0.00017 -0.01897 D16 -0.00577 -0.00001 0.00001 -0.00022 -0.00021 -0.00598 D17 3.14103 -0.00000 0.00003 -0.00017 -0.00014 3.14088 D18 -3.11167 -0.00001 0.00007 -0.00026 -0.00019 -3.11186 D19 0.03512 -0.00000 0.00009 -0.00021 -0.00011 0.03501 D20 -0.00609 -0.00000 0.00002 -0.00013 -0.00011 -0.00621 D21 -3.12218 -0.00000 0.00004 -0.00003 0.00000 -3.12217 D22 0.00236 0.00000 -0.00002 0.00011 0.00008 0.00245 D23 -3.13349 0.00000 -0.00001 0.00006 0.00005 -3.13343 D24 0.00368 -0.00000 0.00002 -0.00008 -0.00006 0.00362 D25 -3.14145 -0.00000 0.00001 -0.00008 -0.00007 -3.14153 D26 0.00744 0.00001 0.00000 0.00016 0.00016 0.00761 D27 -3.13960 0.00000 -0.00002 0.00010 0.00009 -3.13951 D28 -0.00702 -0.00000 -0.00001 -0.00005 -0.00006 -0.00708 D29 3.13819 -0.00000 -0.00000 -0.00004 -0.00005 3.13814 D30 -0.90049 -0.00000 -0.00015 -0.00000 -0.00016 -0.90065 D31 1.26423 -0.00000 -0.00014 -0.00002 -0.00016 1.26407 D32 -2.97016 0.00000 -0.00014 0.00003 -0.00011 -2.97028 D33 -2.96976 -0.00000 -0.00013 -0.00008 -0.00021 -2.96998 D34 -0.80504 -0.00000 -0.00012 -0.00010 -0.00022 -0.80526 D35 1.24375 0.00000 -0.00012 -0.00005 -0.00017 1.24358 D36 1.19284 0.00000 -0.00015 -0.00001 -0.00016 1.19269 D37 -2.92562 -0.00000 -0.00013 -0.00003 -0.00016 -2.92578 D38 -0.87683 0.00000 -0.00014 0.00002 -0.00011 -0.87694 D39 1.17514 -0.00001 0.00014 -0.00009 0.00005 1.17519 D40 -0.91068 -0.00000 0.00015 -0.00006 0.00009 -0.91059 D41 -3.01250 -0.00000 0.00013 -0.00005 0.00009 -3.01241 D42 -3.05807 0.00000 0.00012 0.00001 0.00013 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1.06206 -0.00000 0.00001 -0.00017 -0.00017 1.06189 D62 -1.02867 -0.00000 0.00002 -0.00016 -0.00015 -1.02882 D63 1.94722 0.00000 0.00003 0.00002 0.00005 1.94727 D64 -1.22163 -0.00000 0.00001 -0.00008 -0.00007 -1.22170 D65 -2.15769 0.00000 0.00005 0.00003 0.00008 -2.15761 D66 0.95665 0.00000 0.00003 -0.00008 -0.00005 0.95660 D67 -0.09125 -0.00000 0.00004 0.00002 0.00005 -0.09119 D68 3.02309 -0.00000 0.00001 -0.00009 -0.00008 3.02302 D69 0.00164 0.00000 0.00001 0.00006 0.00006 0.00170 D70 -3.13948 0.00000 -0.00003 0.00011 0.00007 -3.13941 D71 3.13702 0.00000 0.00008 -0.00008 -0.00001 3.13702 D72 -0.00410 0.00000 0.00004 -0.00003 0.00000 -0.00409 D73 3.13890 -0.00000 0.00003 -0.00009 -0.00006 3.13885 D74 0.00598 -0.00000 0.00004 -0.00009 -0.00005 0.00593 D75 0.00340 -0.00000 -0.00004 0.00005 0.00001 0.00341 D76 -3.12953 0.00000 -0.00003 0.00004 0.00002 -3.12951 D77 -3.13946 -0.00000 -0.00005 0.00005 0.00000 -3.13945 D78 0.00236 -0.00000 -0.00004 0.00005 0.00001 0.00237 D79 0.00167 -0.00000 -0.00001 0.00001 -0.00001 0.00166 D80 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D81 -0.00040 -0.00000 0.00001 -0.00004 -0.00002 -0.00043 D82 -3.14112 0.00000 0.00001 -0.00001 0.00000 -3.14112 D83 3.13233 -0.00000 0.00001 -0.00003 -0.00003 3.13230 D84 -0.00839 -0.00000 0.00001 -0.00001 -0.00000 -0.00839 D85 0.00246 -0.00000 0.00002 -0.00003 -0.00001 0.00245 D86 -3.13285 -0.00000 0.00001 -0.00004 -0.00003 -3.13288 D87 3.13778 0.00000 0.00000 0.00002 0.00002 3.13780 D88 0.00247 0.00000 -0.00000 0.00000 0.00000 0.00247 D89 -3.02254 -0.00000 0.00004 -0.00013 -0.00009 -3.02263 D90 0.11997 -0.00000 0.00004 -0.00018 -0.00013 0.11984 D91 0.12556 -0.00000 0.00006 -0.00018 -0.00012 0.12544 D92 -3.01511 -0.00000 0.00006 -0.00023 -0.00017 -3.01528 D93 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D94 0.00164 -0.00000 -0.00001 0.00001 -0.00000 0.00163 D95 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00032 D96 -3.14018 -0.00000 -0.00003 0.00001 -0.00001 -3.14019 D97 3.14109 0.00000 -0.00000 0.00003 0.00002 3.14111 D98 -0.00224 0.00000 0.00001 0.00001 0.00002 -0.00222 D99 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D100 3.13849 0.00000 0.00001 -0.00002 -0.00001 3.13848 D101 -3.13496 -0.00000 0.00000 -0.00004 -0.00003 -3.13500 D102 0.01504 -0.00000 0.00000 -0.00005 -0.00005 0.01499 D103 0.00572 -0.00000 -0.00000 0.00001 0.00001 0.00572 D104 -3.12747 -0.00000 -0.00000 -0.00000 -0.00001 -3.12748 D105 3.13597 0.00000 -0.00000 0.00003 0.00003 3.13600 D106 -0.00409 0.00000 -0.00000 0.00004 0.00004 -0.00404 D107 -0.00473 -0.00000 0.00000 -0.00001 -0.00001 -0.00474 D108 3.13840 0.00000 0.00000 -0.00000 0.00000 3.13840 D109 -0.00287 -0.00000 0.00000 -0.00001 -0.00001 -0.00288 D110 -3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D112 -0.00716 0.00000 0.00000 0.00002 0.00002 -0.00715 D113 0.00092 0.00000 -0.00000 0.00002 0.00001 0.00093 D114 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13960 D115 3.14095 -0.00000 -0.00000 0.00001 0.00000 3.14095 D116 0.00043 -0.00000 0.00000 -0.00002 -0.00002 0.00042 D117 -0.00104 0.00000 -0.00000 0.00002 0.00002 -0.00102 D118 -3.14099 0.00000 -0.00001 0.00004 0.00003 -3.14096 D119 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D120 -0.00337 0.00000 -0.00000 0.00003 0.00002 -0.00335 D121 0.00201 -0.00000 0.00000 -0.00002 -0.00001 0.00199 D122 -3.14123 -0.00000 0.00001 -0.00004 -0.00003 -3.14126 D123 -3.14066 0.00000 -0.00000 0.00001 0.00000 -3.14066 D124 -0.00071 -0.00000 0.00000 -0.00002 -0.00002 -0.00073 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001418 0.000006 NO RMS Displacement 0.000317 0.000004 NO Predicted change in Energy=-3.706693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741710 -1.755484 2.566529 2 9 0 -3.543360 -1.063947 1.752004 3 9 0 -7.013115 -1.085119 -1.384339 4 8 0 -0.862771 0.247495 -1.285256 5 7 0 -2.102989 2.038740 0.692404 6 7 0 1.538009 -1.033645 0.245942 7 7 0 -1.813854 2.731445 -0.433361 8 7 0 -3.461948 3.752032 0.708891 9 7 0 8.616623 1.011530 -1.643775 10 6 0 -1.550122 -0.226167 -0.152431 11 6 0 -0.892432 -1.580358 0.255629 12 6 0 -1.404833 0.801968 0.992671 13 6 0 -3.031838 -0.458090 -0.478840 14 6 0 -0.804330 -2.536472 -0.937707 15 6 0 0.471555 -1.408191 0.874622 16 6 0 -3.957927 -0.864290 0.476910 17 6 0 -3.517927 -0.275153 -1.772203 18 6 0 2.642619 -0.990199 1.071862 19 6 0 -5.295596 -1.082193 0.208456 20 6 0 -4.853594 -0.481451 -2.094552 21 6 0 -3.089192 2.662125 1.353644 22 6 0 2.397864 -1.347614 2.366386 23 6 0 -5.720162 -0.881332 -1.093561 24 6 0 3.937182 -0.570158 0.504554 25 6 0 -2.656198 3.746137 -0.378345 26 6 0 5.120973 -0.637846 1.246843 27 6 0 3.989390 -0.090119 -0.807748 28 6 0 6.324850 -0.231727 0.699532 29 6 0 5.189254 0.317637 -1.364980 30 6 0 6.364551 0.249851 -0.612478 31 6 0 7.610764 0.671177 -1.183945 32 1 0 -1.541886 -2.019412 1.017250 33 1 0 -0.345657 1.026944 1.126073 34 1 0 -1.811731 0.414802 1.925143 35 1 0 -0.141945 -2.124670 -1.698433 36 1 0 -1.790059 -2.697941 -1.378095 37 1 0 -0.409508 -3.502420 -0.615493 38 1 0 -1.040731 1.204027 -1.363057 39 1 0 -2.815753 0.029748 -2.537688 40 1 0 -5.977892 -1.396411 0.987646 41 1 0 -5.223913 -0.337656 -3.102146 42 1 0 -3.492961 2.294452 2.286142 43 1 0 3.083730 -1.388142 3.198631 44 1 0 -2.684226 4.504737 -1.147341 45 1 0 5.109217 -1.018494 2.261736 46 1 0 3.072603 -0.041256 -1.381781 47 1 0 7.237651 -0.288417 1.281118 48 1 0 5.221502 0.690347 -2.382282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729036 4.677210 0.000000 4 O 4.628449 4.257980 6.293839 0.000000 5 N 5.099097 3.581074 6.179053 2.942421 0.000000 6 N 2.557394 5.299949 8.705297 3.122440 4.784950 7 N 5.971833 4.708717 6.519420 2.792900 1.353066 8 N 7.173165 4.928323 6.355346 4.797304 2.186873 9 N 9.348651 12.794690 15.771872 9.516889 11.019209 10 C 3.870924 2.881275 5.665658 1.407161 2.479760 11 C 2.835727 3.087594 6.355904 2.390870 3.841106 12 C 3.691238 2.937945 6.376841 2.406288 1.451615 13 C 5.019678 2.367569 4.130819 2.419300 2.910109 14 C 3.908946 4.111589 6.391785 2.806186 5.027558 15 C 1.748184 4.124057 7.824804 3.030973 4.306137 16 C 5.219897 1.355580 3.584297 3.731124 3.451785 17 C 6.257834 3.611493 3.608715 2.749570 3.664756 18 C 2.536364 6.223694 9.963691 4.401778 5.642628 19 C 6.516356 2.335210 2.342408 4.863043 4.490787 20 C 7.392988 4.105120 2.352095 4.136785 4.656642 21 C 5.971781 3.774729 6.077463 4.213215 1.341061 22 C 1.717341 5.979638 10.134267 5.148844 5.875992 23 C 7.477714 3.587347 1.340823 4.990516 4.980004 24 C 3.983438 7.599899 11.123942 5.187631 6.582195 25 C 7.105343 5.335012 6.582992 4.034769 2.089916 26 C 4.708357 8.689501 12.424141 6.557480 7.723804 27 C 4.970574 8.015173 11.062441 4.887275 6.625676 28 C 6.081033 9.959009 13.526719 7.472010 8.728319 29 C 6.287705 9.374588 12.282748 6.052956 7.769931 30 C 6.763415 10.270518 13.466249 7.258568 8.752261 31 C 8.193817 11.663831 14.730329 8.484726 9.987388 32 H 2.772136 2.336380 6.047717 3.301758 4.109618 33 H 3.316502 3.871553 7.430880 2.586398 2.073648 34 H 3.411975 2.283685 6.344827 3.351892 2.059527 35 H 4.371161 4.959866 6.956457 2.513458 5.186114 36 H 4.781019 3.942274 5.466401 3.089349 5.178903 37 H 3.808196 4.623010 7.074044 3.836130 5.939943 38 H 5.232346 4.594613 6.396093 0.976051 2.459686 39 H 6.472683 4.486317 4.493439 2.330266 3.870087 40 H 6.911936 2.573271 2.606703 5.833779 5.186743 41 H 8.350615 5.187922 2.590522 4.760573 5.457658 42 H 5.866263 3.400983 6.106178 4.884958 2.130120 43 H 2.453476 6.790887 11.092417 6.193176 6.702742 44 H 8.044889 6.336762 7.074032 4.632583 3.131077 45 H 4.439726 8.667698 12.658959 7.060349 7.989080 46 H 4.894976 7.391717 10.139594 3.947133 5.951082 47 H 6.782463 10.819121 14.519770 8.514124 9.644159 48 H 7.109245 9.848486 12.402985 6.198222 8.057297 6 7 8 9 10 6 N 0.000000 7 N 5.086487 0.000000 8 N 6.936613 2.250011 0.000000 9 N 7.606612 10.640398 12.607032 0.000000 10 C 3.216719 2.982607 4.497001 10.349817 0.000000 11 C 2.491191 4.462665 5.936518 10.037317 1.559777 12 C 3.547873 2.433875 3.607649 10.364571 1.545777 13 C 4.662625 3.414482 4.395546 11.798453 1.534865 14 C 3.024247 5.387435 7.022785 10.091640 2.551544 15 C 1.293386 4.906170 6.490595 8.862251 2.557185 16 C 5.503394 4.284268 4.648682 12.889348 2.569201 17 C 5.496427 3.706210 4.730452 12.203251 2.549180 18 C 1.379925 5.998041 7.738621 6.860781 4.434154 19 C 6.833880 5.203680 5.194461 14.190287 3.858962 20 C 6.829013 4.724645 5.264822 13.560196 3.840564 21 C 6.024675 2.196515 1.320057 12.195699 3.602669 22 C 2.309590 6.497375 7.942989 7.766589 4.815462 23 C 7.382312 5.361648 5.460442 14.471664 4.324836 24 C 2.457179 6.697364 8.571476 5.386485 5.537189 25 C 6.389634 1.319912 1.353274 11.668585 4.129605 26 C 3.741135 7.890947 9.655411 4.826560 6.828687 27 C 2.830154 6.463670 8.519669 4.829477 5.579798 28 C 4.874696 8.735122 10.566544 3.505567 7.920926 29 C 4.213386 7.465783 9.536210 3.508001 6.869148 30 C 5.067519 8.548492 10.515292 2.591439 7.942310 31 C 6.467561 9.676338 11.648153 1.157167 9.262348 32 H 3.324516 4.974825 6.090262 10.929912 2.141016 33 H 2.927261 2.737292 4.160699 9.380552 2.157683 34 H 4.017271 3.305962 3.916579 11.038288 2.189884 35 H 2.791626 5.289380 7.166118 9.303292 2.824429 36 H 4.059978 5.511018 6.982326 11.051234 2.769384 37 H 3.260329 6.392686 7.981132 10.144168 3.499895 38 H 3.774382 1.948091 4.080146 9.663350 1.941790 39 H 5.275855 3.568075 4.981289 11.509222 2.712336 40 H 7.561117 6.033048 5.737085 15.024061 4.719575 41 H 7.577446 5.307569 5.861234 13.982403 4.712747 42 H 6.367834 3.225842 2.147842 12.795786 4.009336 43 H 3.351610 7.358580 8.687123 7.734354 5.835442 44 H 7.102266 2.100447 2.148723 11.838840 4.965631 45 H 4.100876 8.321930 9.931471 5.628135 7.127607 46 H 2.447304 5.697793 7.839662 5.649172 4.786970 47 H 5.840622 9.694780 11.451380 3.485172 8.904150 48 H 4.842296 7.580278 9.712444 3.489326 7.187985 11 12 13 14 15 11 C 0.000000 12 C 2.545833 0.000000 13 C 2.525072 2.529868 0.000000 14 C 1.531655 3.902838 3.080912 0.000000 15 C 1.507731 2.901650 3.874056 2.487054 0.000000 16 C 3.155785 3.092040 1.391437 3.839597 4.480437 17 C 3.564953 3.642785 1.393749 3.629539 4.919901 18 C 3.675746 4.427189 5.906545 4.279110 2.219716 19 C 4.431506 4.393528 2.446728 4.857992 5.814643 20 C 4.735161 4.803338 2.435132 4.685929 6.167013 21 C 4.902046 2.535262 3.618982 6.123422 5.429167 22 C 3.916058 4.579115 6.194208 4.752311 2.437149 23 C 5.061219 5.080150 2.790001 5.189334 6.518335 24 C 4.940408 5.536976 7.038952 5.331833 3.584664 25 C 5.646622 3.480478 4.222171 6.573696 6.157910 26 C 6.166999 6.687587 8.335384 6.594412 4.727481 27 C 5.213806 5.756298 7.038553 5.383427 4.116169 28 C 7.355611 7.804003 9.433314 7.669264 5.972922 29 C 6.573862 7.019621 8.305019 6.652184 5.500089 30 C 7.534393 7.952651 9.423967 7.698196 6.299839 31 C 8.913256 9.275547 10.725549 9.009077 7.715555 32 H 1.092989 2.824814 2.626017 2.152487 2.109000 33 H 2.802617 1.090992 3.463616 4.143369 2.580881 34 H 2.759175 1.088562 2.833678 4.233295 3.104882 35 H 2.162837 4.171586 3.551954 1.089513 2.740498 36 H 2.173426 4.244796 2.714333 1.091639 3.442831 37 H 2.164807 4.701555 4.020352 1.092137 2.717077 38 H 3.224118 2.417369 2.740252 3.772021 3.757379 39 H 3.754228 3.879491 2.126860 3.631975 4.951557 40 H 5.141166 5.074028 3.422026 5.636707 6.450448 41 H 5.619670 5.714161 3.420736 5.390019 7.028448 42 H 5.089193 2.874170 3.928644 6.399982 5.605296 43 H 4.950562 5.459857 7.196454 5.791802 3.496410 44 H 6.496710 4.463966 5.019699 7.290856 7.000715 45 H 6.352948 6.881676 8.608228 6.892804 4.856322 46 H 4.557571 5.137751 6.184921 4.631837 3.704769 47 H 8.295721 8.715772 10.420587 8.640046 6.870167 48 H 7.035259 7.437142 8.547492 6.986402 6.129705 16 17 18 19 20 16 C 0.000000 17 C 2.366261 0.000000 18 C 6.628501 6.822926 0.000000 19 C 1.381632 2.781084 7.985561 0.000000 20 C 2.749763 1.389414 8.153417 2.420765 0.000000 21 C 3.736170 4.310723 6.802392 4.494395 4.988511 22 C 6.648293 7.298950 1.365080 7.994775 8.557677 23 C 2.360538 2.382824 8.639272 1.384142 1.383051 24 C 7.900634 7.800596 1.474505 9.251704 9.167385 25 C 4.866415 4.342371 7.253512 5.533852 5.064229 26 C 9.114302 9.158427 2.509385 10.477624 10.520521 27 C 8.087616 7.571276 2.481304 9.392968 8.944684 28 C 10.304621 10.148479 3.777928 11.661870 11.525054 29 C 9.405340 8.736832 3.759519 10.694265 10.100970 30 C 10.439427 9.964134 4.269368 11.764663 11.339229 31 C 11.787736 11.184336 5.703622 13.099130 12.550617 32 H 2.731946 3.837737 4.309565 3.952577 4.797504 33 H 4.128762 4.489851 3.605773 5.458239 5.741879 34 H 2.887839 4.130074 4.747984 4.162370 5.119975 35 H 4.569726 3.850118 4.088441 5.593130 5.005668 36 H 3.391603 3.001791 5.344839 4.173317 3.848555 37 H 4.554597 4.627689 4.298127 5.514549 5.573488 38 H 4.021622 2.914082 4.930570 5.079402 4.232475 39 H 3.345394 1.082580 6.622912 3.863591 2.147205 40 H 2.150410 3.863342 8.630487 1.082312 3.406045 41 H 3.832715 2.164034 8.929193 3.394047 1.083078 42 H 3.669763 4.803504 7.064613 4.355226 5.361663 43 H 7.567504 8.338454 2.208186 8.902126 9.583370 44 H 5.752126 4.892121 7.968342 6.314366 5.519550 45 H 9.242429 9.552635 2.738742 10.605666 10.886839 46 H 7.318502 6.606227 2.665660 8.581326 7.970346 47 H 11.239188 11.180581 4.653021 12.604085 12.555103 48 H 9.739291 8.813740 4.626660 10.975572 10.147091 21 22 23 24 25 21 C 0.000000 22 C 6.871058 0.000000 23 C 5.046475 8.836911 0.000000 24 C 7.780651 2.537785 9.793625 0.000000 25 C 2.088624 7.682668 5.595791 7.929853 0.000000 26 C 8.849182 3.028609 11.093557 1.398906 9.074411 27 C 7.896378 3.766879 9.745928 1.398320 7.685381 28 C 9.870483 4.409629 12.195061 2.419404 9.881521 29 C 9.023314 4.948536 10.978459 2.418888 8.618537 30 C 9.952786 5.211538 12.147070 2.795049 9.677435 31 C 11.175522 6.622288 13.421329 4.229320 10.747785 32 H 4.942075 4.218188 4.817545 5.690640 6.035804 33 H 3.201967 3.834554 6.119935 4.612995 3.872452 34 H 2.647448 4.584920 5.105720 6.003183 4.137267 35 H 6.396471 4.855635 5.747023 4.889676 6.521539 36 H 6.154710 5.777821 4.338979 6.393208 6.578437 37 H 7.004272 4.627756 5.941523 5.361565 7.592459 38 H 3.701716 5.678340 5.130149 5.604937 3.168866 39 H 4.706021 7.288955 3.369149 7.430831 4.301135 40 H 4.995023 8.488615 2.159434 9.961162 6.272589 41 H 5.780119 9.434847 2.139219 9.848248 5.539820 42 H 1.080632 6.926247 5.144747 8.160090 3.147547 43 H 7.610099 1.079207 9.807563 2.942028 8.491310 44 H 3.132753 8.510225 6.183004 8.504490 1.080562 45 H 9.032469 2.733260 11.338091 2.159251 9.485431 46 H 7.263507 4.026238 8.837507 2.141376 6.940489 47 H 10.740328 5.071809 13.186947 3.402283 10.812941 48 H 9.322698 5.888639 11.128837 3.401790 8.683995 26 27 28 29 30 26 C 0.000000 27 C 2.408699 0.000000 28 C 1.383402 2.783222 0.000000 29 C 2.781947 1.384357 2.419420 0.000000 30 C 2.406567 2.407301 1.398165 1.397203 0.000000 31 C 3.717705 3.719603 2.452814 2.453870 1.434273 32 H 6.808461 6.135781 8.073556 7.512993 8.385542 33 H 5.715781 4.876487 6.801607 6.110949 6.975194 34 H 7.044895 6.432468 8.253731 7.736157 8.562611 35 H 6.211570 4.690485 7.152126 5.873477 7.010858 36 H 7.674416 6.366166 8.732153 7.602940 8.704786 37 H 6.500793 5.570554 7.601204 6.819142 7.743863 38 H 6.940510 5.223533 7.782510 6.292726 7.504134 39 H 8.818162 7.022609 9.700443 8.095570 9.382582 40 H 11.127777 10.211589 12.361107 11.540275 12.554142 41 H 11.225885 9.497920 12.158862 10.577391 11.867439 42 H 9.158514 8.440611 10.261010 9.623894 10.476303 43 H 2.919381 4.307686 4.252958 5.307491 5.288796 44 H 9.648804 8.109573 10.344491 8.920250 10.013516 45 H 1.083992 3.396708 2.130081 3.865840 3.383145 46 H 3.385469 1.082774 3.865909 2.146927 3.393153 47 H 2.145600 3.867025 1.083817 3.400744 2.153541 48 H 3.865844 2.146249 3.400762 1.083908 2.152395 31 32 33 34 35 31 C 0.000000 32 H 9.790585 0.000000 33 H 8.292611 3.274613 0.000000 34 H 9.925501 2.611988 1.778371 0.000000 35 H 8.257479 3.057098 4.236980 4.729418 0.000000 36 H 9.988200 2.501933 4.715074 4.538834 1.774130 37 H 9.059074 2.479404 4.853068 4.875006 1.772722 38 H 8.669740 4.038264 2.590416 3.468367 3.464176 39 H 10.533580 4.296438 4.529781 4.590554 3.534843 40 H 13.915542 4.479638 6.133016 4.638566 6.465575 41 H 13.016382 5.775383 6.598284 6.122321 5.566887 42 H 11.746031 4.901653 3.585786 2.547536 6.828966 43 H 6.628862 5.152984 4.678550 5.370094 5.910049 44 H 10.985643 6.968136 4.767847 5.189314 7.121512 45 H 4.580987 6.840158 5.935419 7.075814 6.669428 46 H 4.598000 5.564348 4.372057 5.916118 3.843722 47 H 2.671435 8.952443 7.698102 9.099483 8.167495 48 H 2.673005 8.040090 6.589015 8.252042 6.095780 36 37 38 39 40 36 H 0.000000 37 H 1.770500 0.000000 38 H 3.973295 4.807072 0.000000 39 H 3.136397 4.686263 2.430924 0.000000 40 H 4.982836 6.165406 6.055051 4.945809 0.000000 41 H 4.509396 6.275163 4.785418 2.500567 4.291368 42 H 6.422654 7.178502 4.529802 5.371855 4.635023 43 H 6.812915 5.587524 6.673793 8.349830 9.327460 44 H 7.261635 8.340969 3.693548 4.687844 7.087309 45 H 7.979281 6.701094 7.476669 9.324078 11.166473 46 H 5.541072 4.969100 4.297744 6.001158 9.453153 47 H 9.714770 8.509171 8.817633 10.758970 13.265155 48 H 7.851807 7.239414 6.365395 8.065855 11.880127 41 42 43 44 45 41 H 0.000000 42 H 6.241620 0.000000 43 H 10.479515 7.592562 0.000000 44 H 5.806895 4.162718 9.321095 0.000000 45 H 11.662262 9.218117 2.262081 10.142270 0.000000 46 H 8.478189 7.875012 4.774348 7.339080 4.286958 47 H 13.210072 11.082749 4.705456 11.283412 2.454558 48 H 10.520537 10.015448 6.327463 8.864265 4.949712 46 47 48 46 H 0.000000 47 H 4.949721 0.000000 48 H 2.480728 4.294570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748762 0.0628846 0.0597157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8531694439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000008 0.000024 -0.000042 Rot= 1.000000 -0.000001 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2789 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1527 420. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910508 A.U. after 6 cycles NFock= 6 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 0.000003402 0.000000631 0.000007864 2 9 -0.000000474 -0.000002154 0.000004618 3 9 -0.000001011 0.000001061 -0.000001220 4 8 -0.000010956 0.000004532 0.000006088 5 7 -0.000011632 -0.000005904 -0.000008774 6 7 -0.000012879 0.000002706 0.000005140 7 7 0.000003929 0.000006986 0.000011375 8 7 -0.000004843 -0.000009708 0.000003107 9 7 0.000002449 -0.000009392 0.000000211 10 6 0.000004295 0.000001963 -0.000005115 11 6 0.000002823 0.000000457 -0.000000531 12 6 -0.000002844 -0.000001027 -0.000004638 13 6 -0.000001009 -0.000003728 0.000016191 14 6 -0.000001486 0.000003168 0.000003551 15 6 0.000002117 -0.000001262 -0.000020752 16 6 0.000009434 0.000003497 -0.000014848 17 6 -0.000004096 0.000001287 -0.000004423 18 6 0.000013639 0.000000893 0.000006823 19 6 -0.000010605 -0.000000499 -0.000008409 20 6 0.000006993 0.000002348 -0.000002696 21 6 0.000006837 0.000012210 0.000015855 22 6 -0.000003036 -0.000003525 -0.000007379 23 6 -0.000001289 -0.000004025 0.000011956 24 6 -0.000001755 -0.000002899 -0.000001551 25 6 0.000009323 -0.000002728 -0.000011738 26 6 -0.000006944 0.000001552 -0.000002233 27 6 0.000001571 -0.000002376 0.000008399 28 6 0.000002604 0.000001907 -0.000009028 29 6 0.000001307 0.000001445 -0.000003477 30 6 0.000002223 -0.000011058 0.000006923 31 6 -0.000002795 0.000022900 -0.000002980 32 1 -0.000001937 -0.000001674 -0.000000552 33 1 0.000000245 0.000001595 0.000000397 34 1 0.000002928 -0.000000848 0.000000471 35 1 0.000000124 0.000000030 -0.000001670 36 1 -0.000000688 -0.000000721 -0.000002397 37 1 0.000002152 -0.000001069 -0.000002991 38 1 0.000004316 -0.000003631 0.000003667 39 1 -0.000001222 0.000002031 0.000000144 40 1 0.000001644 -0.000000326 0.000000095 41 1 0.000000019 0.000001330 0.000001246 42 1 0.000000049 -0.000006696 0.000001440 43 1 -0.000000235 -0.000002337 -0.000000623 44 1 -0.000001621 0.000001301 0.000002800 45 1 0.000000639 -0.000000138 0.000000335 46 1 -0.000001925 0.000001471 -0.000000921 47 1 -0.000000853 -0.000000401 -0.000001436 48 1 0.000001069 0.000000823 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022900 RMS 0.000005819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018050 RMS 0.000002941 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= -3.24D-08 DEPred=-3.71D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00253 0.00336 0.00477 0.00657 0.00706 Eigenvalues --- 0.00973 0.01036 0.01260 0.01469 0.01523 Eigenvalues --- 0.01699 0.01782 0.01861 0.01963 0.02055 Eigenvalues --- 0.02114 0.02133 0.02175 0.02180 0.02205 Eigenvalues --- 0.02210 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02242 0.02265 0.02271 0.02304 0.02311 Eigenvalues --- 0.02318 0.02427 0.02489 0.02529 0.02547 Eigenvalues --- 0.02904 0.03869 0.04098 0.04879 0.04919 Eigenvalues --- 0.05408 0.05609 0.05692 0.05853 0.06076 Eigenvalues --- 0.06826 0.08088 0.08294 0.09371 0.12750 Eigenvalues --- 0.14625 0.15292 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16009 0.16063 0.16107 0.16260 0.17005 Eigenvalues --- 0.17897 0.18948 0.19939 0.21950 0.22351 Eigenvalues --- 0.22694 0.22928 0.23539 0.23875 0.24068 Eigenvalues --- 0.24375 0.24592 0.24803 0.24981 0.24989 Eigenvalues --- 0.25015 0.25216 0.25775 0.25904 0.26519 Eigenvalues --- 0.27068 0.27830 0.28742 0.29427 0.30266 Eigenvalues --- 0.31433 0.32544 0.33117 0.34521 0.34604 Eigenvalues --- 0.34665 0.34728 0.34777 0.34970 0.35260 Eigenvalues --- 0.35328 0.35508 0.35520 0.35529 0.35623 Eigenvalues --- 0.35680 0.35707 0.35782 0.35940 0.36139 Eigenvalues --- 0.36235 0.40491 0.42147 0.42488 0.42747 Eigenvalues --- 0.43022 0.43309 0.45110 0.45728 0.46485 Eigenvalues --- 0.46859 0.47115 0.47510 0.47980 0.48101 Eigenvalues --- 0.48586 0.48738 0.49415 0.50197 0.52176 Eigenvalues --- 0.52918 0.53409 0.55080 0.56001 0.60958 Eigenvalues --- 0.63054 0.66387 1.29839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.93408039D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38264 -0.18238 -0.12092 -0.13233 0.05299 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020605 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30359 0.00001 0.00003 0.00003 0.00006 3.30365 R2 3.24530 -0.00000 -0.00003 0.00000 -0.00003 3.24528 R3 2.56167 0.00000 -0.00000 0.00001 0.00001 2.56168 R4 2.53379 0.00000 0.00001 -0.00001 -0.00000 2.53379 R5 2.65915 -0.00001 -0.00000 -0.00003 -0.00003 2.65912 R6 1.84447 -0.00001 -0.00000 -0.00001 -0.00001 1.84446 R7 2.55692 -0.00000 -0.00002 0.00000 -0.00002 2.55691 R8 2.74316 -0.00000 0.00001 -0.00002 -0.00001 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00001 2.53424 R10 2.44415 -0.00001 0.00001 -0.00002 -0.00001 2.44414 R11 2.60768 0.00001 0.00002 0.00002 0.00003 2.60771 R12 2.49427 -0.00001 -0.00000 -0.00001 -0.00001 2.49426 R13 2.49455 -0.00000 0.00002 -0.00001 0.00001 2.49455 R14 2.55732 0.00001 0.00002 0.00002 0.00004 2.55735 R15 2.18673 -0.00000 0.00001 -0.00000 0.00001 2.18674 R16 2.94755 0.00000 -0.00001 0.00003 0.00001 2.94757 R17 2.92110 -0.00000 0.00001 -0.00002 -0.00002 2.92108 R18 2.90048 0.00000 -0.00001 0.00001 -0.00000 2.90047 R19 2.89441 -0.00000 -0.00002 0.00000 -0.00001 2.89439 R20 2.84920 -0.00000 -0.00001 -0.00000 -0.00001 2.84919 R21 2.06545 0.00000 -0.00001 0.00000 -0.00000 2.06545 R22 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00001 -0.00000 -0.00001 2.05708 R24 2.62943 -0.00001 -0.00002 -0.00001 -0.00003 2.62941 R25 2.63380 0.00000 0.00001 0.00001 0.00003 2.63383 R26 2.05888 0.00000 0.00001 -0.00000 0.00000 2.05889 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61091 0.00001 0.00000 0.00001 0.00001 2.61092 R30 2.62561 -0.00000 -0.00001 -0.00001 -0.00002 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57963 -0.00000 -0.00000 -0.00001 -0.00001 2.57962 R33 2.78641 -0.00000 -0.00001 -0.00000 -0.00001 2.78640 R34 2.61565 -0.00001 -0.00000 -0.00001 -0.00001 2.61564 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61359 0.00000 0.00001 0.00001 0.00002 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 0.00000 -0.00001 0.00001 -0.00000 2.04210 R39 2.03941 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00001 -0.00001 0.00000 2.64355 R41 2.64244 -0.00001 -0.00000 -0.00001 -0.00001 2.64244 R42 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61425 0.00001 0.00001 0.00001 0.00002 2.61427 R44 2.04845 0.00000 -0.00002 0.00000 -0.00001 2.04844 R45 2.61606 0.00000 -0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64215 -0.00001 -0.00000 -0.00001 -0.00001 2.64214 R48 2.04812 -0.00000 -0.00001 -0.00000 -0.00001 2.04811 R49 2.64033 -0.00000 0.00001 -0.00000 0.00001 2.64034 R50 2.04829 -0.00000 -0.00001 -0.00000 -0.00001 2.04828 R51 2.71038 0.00000 -0.00001 0.00001 -0.00000 2.71038 A1 1.55985 0.00000 -0.00001 0.00000 -0.00001 1.55984 A2 1.88072 0.00000 0.00001 0.00001 0.00002 1.88074 A3 2.10077 -0.00001 0.00002 -0.00003 -0.00001 2.10076 A4 1.90647 0.00000 -0.00001 0.00002 0.00001 1.90648 A5 2.27541 0.00000 -0.00001 0.00001 0.00000 2.27542 A6 1.95868 0.00000 -0.00003 0.00002 -0.00000 1.95867 A7 1.79519 0.00000 0.00001 0.00000 0.00001 1.79520 A8 1.79331 0.00000 -0.00003 0.00003 0.00000 1.79331 A9 1.87223 0.00000 0.00001 0.00002 0.00003 1.87226 A10 1.90347 -0.00000 0.00007 -0.00007 -0.00000 1.90347 A11 1.92966 -0.00000 0.00000 -0.00001 -0.00001 1.92965 A12 1.92200 0.00000 -0.00005 0.00003 -0.00002 1.92198 A13 1.90869 -0.00000 -0.00002 0.00002 0.00000 1.90870 A14 1.92706 0.00000 -0.00001 0.00001 0.00000 1.92706 A15 1.94162 0.00000 0.00002 0.00001 0.00003 1.94165 A16 1.97113 -0.00000 -0.00001 -0.00000 -0.00001 1.97112 A17 1.85512 -0.00000 -0.00002 0.00000 -0.00002 1.85510 A18 1.91676 -0.00000 -0.00001 -0.00001 -0.00002 1.91675 A19 1.90321 -0.00000 -0.00001 -0.00000 -0.00002 1.90320 A20 1.87270 0.00000 0.00003 0.00000 0.00003 1.87274 A21 1.94792 -0.00000 0.00001 -0.00005 -0.00003 1.94788 A22 1.89286 -0.00000 0.00001 -0.00003 -0.00002 1.89284 A23 1.87595 0.00000 -0.00000 0.00004 0.00004 1.87599 A24 1.89546 0.00000 0.00002 -0.00000 0.00002 1.89548 A25 1.94215 0.00000 -0.00002 0.00003 0.00001 1.94216 A26 1.90868 -0.00000 -0.00003 0.00001 -0.00002 1.90866 A27 2.14189 0.00001 0.00001 0.00004 0.00006 2.14195 A28 2.11087 -0.00001 -0.00000 -0.00003 -0.00003 2.11084 A29 2.03041 -0.00000 -0.00001 -0.00002 -0.00002 2.03038 A30 1.92093 0.00000 0.00004 -0.00001 0.00003 1.92097 A31 1.93339 0.00000 -0.00001 0.00001 0.00001 1.93340 A32 1.92095 0.00000 -0.00002 0.00001 -0.00001 1.92094 A33 1.89992 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89706 -0.00000 -0.00001 -0.00001 -0.00002 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00001 -3.13961 D115 3.14095 -0.00000 -0.00000 -0.00001 -0.00001 3.14093 D116 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D117 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00103 D118 -3.14096 -0.00000 0.00002 -0.00003 -0.00002 -3.14097 D119 3.13658 0.00000 0.00000 0.00001 0.00001 3.13660 D120 -0.00335 -0.00000 0.00001 -0.00001 -0.00000 -0.00335 D121 0.00199 0.00000 -0.00001 0.00001 -0.00000 0.00199 D122 -3.14126 0.00000 -0.00002 0.00003 0.00001 -3.14125 D123 -3.14066 -0.00000 0.00000 -0.00001 -0.00000 -3.14066 D124 -0.00073 0.00000 -0.00001 0.00002 0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001233 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-1.454901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741741 -1.755435 2.566528 2 9 0 -3.543565 -1.063842 1.751987 3 9 0 -7.013055 -1.085245 -1.384645 4 8 0 -0.862820 0.247636 -1.285162 5 7 0 -2.103108 2.038697 0.692531 6 7 0 1.538013 -1.033571 0.245912 7 7 0 -1.813898 2.731496 -0.433146 8 7 0 -3.461989 3.752050 0.709144 9 7 0 8.616797 1.010878 -1.643980 10 6 0 -1.550151 -0.226114 -0.152381 11 6 0 -0.892434 -1.580312 0.255643 12 6 0 -1.404906 0.801953 0.992776 13 6 0 -3.031856 -0.458055 -0.478827 14 6 0 -0.804337 -2.536429 -0.937682 15 6 0 0.471567 -1.408134 0.874590 16 6 0 -3.958013 -0.864246 0.476838 17 6 0 -3.517864 -0.275173 -1.772243 18 6 0 2.642641 -0.990148 1.071839 19 6 0 -5.295661 -1.082204 0.208292 20 6 0 -4.853488 -0.481523 -2.094691 21 6 0 -3.089247 2.662106 1.353851 22 6 0 2.397885 -1.347608 2.366345 23 6 0 -5.720137 -0.881411 -1.093757 24 6 0 3.937199 -0.570114 0.504532 25 6 0 -2.656215 3.746200 -0.378099 26 6 0 5.120962 -0.637542 1.246895 27 6 0 3.989446 -0.090351 -0.807866 28 6 0 6.324847 -0.231457 0.699549 29 6 0 5.189301 0.317370 -1.365142 30 6 0 6.364566 0.249829 -0.612561 31 6 0 7.610771 0.671134 -1.184057 32 1 0 -1.541883 -2.019378 1.017258 33 1 0 -0.345745 1.026991 1.126197 34 1 0 -1.811766 0.414718 1.925230 35 1 0 -0.142075 -2.124590 -1.698499 36 1 0 -1.790088 -2.698037 -1.377966 37 1 0 -0.409360 -3.502320 -0.615485 38 1 0 -1.040648 1.204197 -1.362811 39 1 0 -2.815660 0.029729 -2.537698 40 1 0 -5.978000 -1.396408 0.987450 41 1 0 -5.223730 -0.337771 -3.102320 42 1 0 -3.493044 2.294285 2.286278 43 1 0 3.083751 -1.388193 3.198587 44 1 0 -2.684209 4.504849 -1.147047 45 1 0 5.109193 -1.017933 2.261878 46 1 0 3.072682 -0.041666 -1.381952 47 1 0 7.237616 -0.287944 1.281194 48 1 0 5.221573 0.689859 -2.382520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416517 0.000000 3 F 8.729134 4.677209 0.000000 4 O 4.628437 4.258009 6.293795 0.000000 5 N 5.099065 3.580937 6.179099 2.942361 0.000000 6 N 2.557419 5.300152 8.705295 3.122448 4.784982 7 N 5.971757 4.708624 6.519517 2.792856 1.353056 8 N 7.173117 4.928183 6.355584 4.797275 2.186873 9 N 9.348657 12.794978 15.771914 9.517060 11.019622 10 C 3.870924 2.881337 5.665678 1.407145 2.479719 11 C 2.835734 3.087764 6.355914 2.390889 3.841071 12 C 3.691208 2.937934 6.376911 2.406268 1.451609 13 C 5.019702 2.367563 4.130839 2.419275 2.910055 14 C 3.908938 4.111715 6.391705 2.806274 5.027542 15 C 1.748218 4.124275 7.824830 3.030955 4.306127 16 C 5.220029 1.355584 3.584306 3.731105 3.451705 17 C 6.257823 3.611489 3.608713 2.749516 3.664784 18 C 2.536371 6.223920 9.963725 4.401797 5.642686 19 C 6.516497 2.335202 2.342414 4.863019 4.490758 20 C 7.392997 4.105110 2.352100 4.136719 4.656685 21 C 5.971743 3.774600 6.077687 4.213198 1.341064 22 C 1.717327 5.979866 10.134326 5.148836 5.876023 23 C 7.477798 3.587339 1.340822 4.990482 4.980036 24 C 3.983437 7.600115 11.123957 5.187669 6.582290 25 C 7.105274 5.334900 6.583164 4.034722 2.089915 26 C 4.708364 8.689699 12.424162 6.557477 7.723778 27 C 4.970576 8.015409 11.062437 4.887385 6.625952 28 C 6.081052 9.959219 13.526731 7.472025 8.728348 29 C 6.287713 9.374817 12.282720 6.053051 7.770213 30 C 6.763421 10.270730 13.466228 7.258616 8.752417 31 C 8.193821 11.664035 14.730288 8.484770 9.987555 32 H 2.772155 2.336580 6.047766 3.301759 4.109549 33 H 3.316485 3.871595 7.430941 2.586390 2.073629 34 H 3.411924 2.283699 6.344964 3.351871 2.059546 35 H 4.371254 4.959957 6.956228 2.513518 5.186100 36 H 4.780972 3.942319 5.466309 3.089568 5.178957 37 H 3.808129 4.623239 7.074083 3.836178 5.939912 38 H 5.232212 4.594623 6.396223 0.976044 2.459602 39 H 6.472638 4.486328 4.493420 2.330218 3.870151 40 H 6.912112 2.573244 2.606722 5.833756 5.186686 41 H 8.350596 5.187912 2.590523 4.760493 5.457726 42 H 5.866189 3.400741 6.106339 4.884878 2.130088 43 H 2.453442 6.791110 11.092488 6.193171 6.702790 44 H 8.044808 6.336656 7.074214 4.632537 3.131076 45 H 4.439748 8.667890 12.659011 7.060319 7.988937 46 H 4.894975 7.391964 10.139584 3.947308 5.951486 47 H 6.782479 10.819313 14.519781 8.514112 9.644112 48 H 7.109250 9.848719 12.402939 6.198355 8.057683 6 7 8 9 10 6 N 0.000000 7 N 5.086468 0.000000 8 N 6.936625 2.250013 0.000000 9 N 7.606619 10.640773 12.607469 0.000000 10 C 3.216735 2.982591 4.497014 10.349969 0.000000 11 C 2.491203 4.462647 5.936527 10.037346 1.559784 12 C 3.547918 2.433858 3.607646 10.364876 1.545769 13 C 4.662635 3.414490 4.395596 11.798579 1.534865 14 C 3.024249 5.387467 7.022828 10.091581 2.551566 15 C 1.293383 4.906124 6.490587 8.862257 2.557182 16 C 5.503480 4.284233 4.648676 12.889523 2.569227 17 C 5.496364 3.706311 4.730636 12.203294 2.549168 18 C 1.379943 5.998029 7.738636 6.860782 4.434181 19 C 6.833950 5.203693 5.194537 14.190433 3.858992 20 C 6.828944 4.724758 5.265064 13.560199 3.840552 21 C 6.024706 2.196517 1.320061 12.196106 3.602689 22 C 2.309596 6.497335 7.942981 7.766597 4.815467 23 C 7.382317 5.361735 5.460645 14.471737 4.324856 24 C 2.457188 6.697387 8.571519 5.386490 5.537227 25 C 6.389613 1.319906 1.353293 11.668987 4.129601 26 C 3.741167 7.890832 9.655295 4.826522 6.828689 27 C 2.830130 6.463902 8.519931 4.829511 5.579895 28 C 4.874726 8.735059 10.566483 3.505505 7.920947 29 C 4.213365 7.466018 9.536482 3.508053 6.869234 30 C 5.067515 8.548575 10.515400 2.591441 7.942357 31 C 6.467551 9.676432 11.648273 1.157171 9.262392 32 H 3.324537 4.974783 6.090248 10.929933 2.141008 33 H 2.927347 2.737217 4.160631 9.380902 2.157690 34 H 4.017297 3.305964 3.916616 11.038551 2.189880 35 H 2.791730 5.289393 7.166133 9.303331 2.824424 36 H 4.060011 5.511178 6.982471 11.051248 2.769482 37 H 3.260213 6.392686 7.981169 10.143878 3.499913 38 H 3.774267 1.948034 4.080127 9.663472 1.941784 39 H 5.275753 3.568223 4.981506 11.509234 2.712325 40 H 7.561215 6.033028 5.737106 15.024232 4.719602 41 H 7.577332 5.307715 5.861537 13.982339 4.712726 42 H 6.367829 3.225825 2.147882 12.796184 4.009277 43 H 3.351619 7.358552 8.687124 7.734378 5.835449 44 H 7.102225 2.100447 2.148742 11.839237 4.965628 45 H 4.100937 8.321692 9.931207 5.628063 7.127586 46 H 2.447249 5.698186 7.840081 5.649223 4.787113 47 H 5.840655 9.694632 11.451216 3.485071 8.904146 48 H 4.842260 7.580646 9.712860 3.489418 7.188100 11 12 13 14 15 11 C 0.000000 12 C 2.545816 0.000000 13 C 2.525081 2.529861 0.000000 14 C 1.531648 3.902837 3.080913 0.000000 15 C 1.507726 2.901654 3.874062 2.487028 0.000000 16 C 3.155860 3.092049 1.391422 3.839627 4.480535 17 C 3.564911 3.642818 1.393763 3.629463 4.919846 18 C 3.675762 4.427246 5.906572 4.279114 2.219726 19 C 4.431564 4.393568 2.446734 4.857985 5.814731 20 C 4.735120 4.803383 2.435142 4.685823 6.166964 21 C 4.902057 2.535261 3.619034 6.123455 5.429174 22 C 3.916046 4.579140 6.194223 4.752275 2.437150 23 C 5.061231 5.080212 2.790023 5.189271 6.518360 24 C 4.940426 5.537060 7.038983 5.331842 3.584666 25 C 5.646617 3.480469 4.222204 6.573736 6.157873 26 C 6.167035 6.687575 8.335392 6.594491 4.727504 27 C 5.213807 5.756521 7.038618 5.383354 4.116149 28 C 7.355651 7.804037 9.433334 7.669333 5.972947 29 C 6.573860 7.019840 8.305074 6.652111 5.500071 30 C 7.534404 7.952775 9.423997 7.698189 6.299833 31 C 8.913262 9.275674 10.725573 9.009062 7.715544 32 H 1.092987 2.824760 2.626027 2.152465 2.109017 33 H 2.802635 1.090992 3.463618 4.143412 2.580918 34 H 2.759138 1.088558 2.833697 4.233255 3.104874 35 H 2.162856 4.171613 3.551869 1.089515 2.740557 36 H 2.173424 4.244845 2.714399 1.091638 3.442810 37 H 2.164795 4.701529 4.020412 1.092137 2.716978 38 H 3.224105 2.417287 2.740331 3.772116 3.757264 39 H 3.754169 3.879537 2.126882 3.631891 4.951466 40 H 5.141239 5.074052 3.422023 5.636716 6.450564 41 H 5.619604 5.714210 3.420745 5.389878 7.028363 42 H 5.089121 2.874113 3.928597 6.399911 5.605257 43 H 4.950543 5.459888 7.196469 5.791752 3.496408 44 H 6.496706 4.463956 5.019740 7.290908 7.000665 45 H 6.353013 6.881576 8.608228 6.892956 4.856377 46 H 4.557553 5.138075 6.185013 4.631683 3.704729 47 H 8.295763 8.715747 10.420588 8.640145 6.870195 48 H 7.035244 7.437433 8.547563 6.986278 6.129674 16 17 18 19 20 16 C 0.000000 17 C 2.366242 0.000000 18 C 6.628612 6.822889 0.000000 19 C 1.381639 2.781075 7.985663 0.000000 20 C 2.749749 1.389405 8.153378 2.420757 0.000000 21 C 3.736183 4.310891 6.802427 4.494489 4.988727 22 C 6.648407 7.298913 1.365075 7.994891 8.557650 23 C 2.360539 2.382828 8.639310 1.384135 1.383062 24 C 7.900738 7.800556 1.474500 9.251795 9.167333 25 C 4.866395 4.342524 7.253494 5.533897 5.064419 26 C 9.114393 9.158374 2.509392 10.477712 10.520466 27 C 8.087736 7.571254 2.481292 9.393059 8.944631 28 C 10.304718 10.148430 3.777943 11.661959 11.524994 29 C 9.405448 8.736794 3.759516 10.694341 10.100895 30 C 10.439521 9.964081 4.269365 11.764736 11.339150 31 C 11.787821 11.184274 5.703617 13.099191 12.550523 32 H 2.732044 3.837716 4.309586 3.952666 4.797495 33 H 4.128791 4.489869 3.605864 5.458289 5.741906 34 H 2.887899 4.130136 4.748017 4.162472 5.120068 35 H 4.569676 3.849901 4.088567 5.593019 5.005402 36 H 3.391606 3.001822 5.344859 4.173269 3.848513 37 H 4.554728 4.627674 4.297997 5.514663 5.573468 38 H 4.021664 2.914236 4.930445 5.079481 4.232617 39 H 3.345384 1.082579 6.622836 3.863581 2.147179 40 H 2.150411 3.863333 8.630620 1.082311 3.406044 41 H 3.832700 2.164024 8.929109 3.394040 1.083079 42 H 3.669684 4.803574 7.064629 4.355242 5.361792 43 H 7.567620 8.338422 2.208183 8.902249 9.583351 44 H 5.752109 4.892286 7.968298 6.314411 5.519756 45 H 9.242522 9.552588 2.738767 10.605769 10.886802 46 H 7.318634 6.606221 2.665641 8.581419 7.970298 47 H 11.239272 11.180519 4.653034 12.604166 12.555034 48 H 9.739403 8.813711 4.626653 10.975642 10.147012 21 22 23 24 25 21 C 0.000000 22 C 6.871067 0.000000 23 C 5.046671 8.836964 0.000000 24 C 7.780715 2.537781 9.793650 0.000000 25 C 2.088643 7.682629 5.595942 7.929862 0.000000 26 C 8.849104 3.028614 11.093581 1.398908 9.074264 27 C 7.896640 3.766879 9.745948 1.398317 7.685612 28 C 9.870460 4.409652 12.195081 2.419417 9.881425 29 C 9.023584 4.948550 10.978458 2.418898 8.618773 30 C 9.952911 5.211549 12.147069 2.795051 9.677503 31 C 11.175658 6.622299 13.421313 4.229321 10.747865 32 H 4.942056 4.218185 4.817588 5.690659 6.035780 33 H 3.201910 3.834605 6.119990 4.613115 3.872373 34 H 2.647486 4.584926 5.105839 6.003240 4.137292 35 H 6.396493 4.855725 5.746823 4.889808 6.521543 36 H 6.154817 5.777772 4.338915 6.393253 6.578609 37 H 7.004300 4.627604 5.941570 5.361422 7.592480 38 H 3.701690 5.678189 5.130279 5.604830 3.168831 39 H 4.706211 7.288879 3.369143 7.430753 4.301331 40 H 4.995065 8.488768 2.159430 9.961282 6.272590 41 H 5.780376 9.434781 2.139227 9.848146 5.540065 42 H 1.080631 6.926243 5.144864 8.160142 3.147577 43 H 7.610116 1.079206 9.807624 2.942034 8.491283 44 H 3.132771 8.510163 6.183162 8.504470 1.080562 45 H 9.032254 2.733274 11.338135 2.159254 9.485146 46 H 7.263908 4.026235 8.837527 2.141371 6.940887 47 H 10.740213 5.071828 13.186962 3.402290 10.812746 48 H 9.323087 5.888650 11.128828 3.401796 8.684381 26 27 28 29 30 26 C 0.000000 27 C 2.408691 0.000000 28 C 1.383413 2.783219 0.000000 29 C 2.781954 1.384357 2.419427 0.000000 30 C 2.406566 2.407294 1.398159 1.397207 0.000000 31 C 3.717703 3.719594 2.452803 2.453866 1.434270 32 H 6.808502 6.135782 8.073601 7.512992 8.385556 33 H 5.715778 4.876775 6.801656 6.111225 6.975352 34 H 7.044864 6.432649 8.253745 7.736341 8.562709 35 H 6.211781 4.690503 7.152319 5.873488 7.010956 36 H 7.674513 6.366165 8.732254 7.602941 8.704835 37 H 6.500759 5.570281 7.601144 6.818872 7.743688 38 H 6.940318 5.223568 7.782349 6.292753 7.504058 39 H 8.818070 7.022550 9.700353 8.095494 9.382492 40 H 11.127899 10.211704 12.361231 11.540378 12.554245 41 H 11.225782 9.497807 12.158747 10.577249 11.867298 42 H 9.158440 8.440845 10.260997 9.624145 10.476428 43 H 2.919384 4.307707 4.252991 5.307533 5.288829 44 H 9.648618 8.109783 10.344351 8.920466 10.013551 45 H 1.083986 3.396700 2.130078 3.865841 3.383132 46 H 3.385463 1.082775 3.865908 2.146920 3.393145 47 H 2.145605 3.867018 1.083813 3.400750 2.153538 48 H 3.865847 2.146253 3.400762 1.083904 2.152397 31 32 33 34 35 31 C 0.000000 32 H 9.790593 0.000000 33 H 8.292771 3.274596 0.000000 34 H 9.925604 2.611911 1.778356 0.000000 35 H 8.257563 3.057101 4.237081 4.729415 0.000000 36 H 9.988247 2.501856 4.715167 4.538813 1.774128 37 H 9.058890 2.479430 4.853057 4.874953 1.772710 38 H 8.669669 4.038242 2.590262 3.468302 3.464238 39 H 10.533480 4.296401 4.529806 4.590616 3.534600 40 H 13.915633 4.479744 6.133058 4.638654 6.465492 41 H 13.016222 5.775354 6.598307 6.122417 5.566565 42 H 11.746172 4.901544 3.585709 2.547512 6.828901 43 H 6.628899 5.152968 4.678606 5.370104 5.910134 44 H 10.985689 6.968118 4.767762 5.189337 7.121517 45 H 4.580972 6.840233 5.935304 7.075698 6.669714 46 H 4.597989 5.564329 4.372469 5.916382 3.843623 47 H 2.671430 8.952493 7.698081 9.099442 8.167722 48 H 2.673000 8.040074 6.589369 8.252289 6.095714 36 37 38 39 40 36 H 0.000000 37 H 1.770497 0.000000 38 H 3.973578 4.807112 0.000000 39 H 3.136476 4.686209 2.431132 0.000000 40 H 4.982774 6.165551 6.055106 4.945799 0.000000 41 H 4.509340 6.275100 4.785575 2.500530 4.291370 42 H 6.422618 7.178437 4.529723 5.371947 4.634994 43 H 6.812844 5.587352 6.673643 8.349762 9.327621 44 H 7.261842 8.340998 3.693528 4.688059 7.087310 45 H 7.979430 6.701180 7.476415 9.323992 11.166613 46 H 5.541016 4.968723 4.297909 6.001118 9.453265 47 H 9.714892 8.509163 8.817421 10.758867 13.265274 48 H 7.851775 7.239073 6.365514 8.065790 11.880221 41 42 43 44 45 41 H 0.000000 42 H 6.241793 0.000000 43 H 10.479459 7.592574 0.000000 44 H 5.807170 4.162755 9.321043 0.000000 45 H 11.662184 9.217910 2.262064 10.141943 0.000000 46 H 8.478077 7.875362 4.774368 7.339467 4.286953 47 H 13.209952 11.082652 4.705480 11.283166 2.454549 48 H 10.520384 10.015808 6.327506 8.864645 4.949708 46 47 48 46 H 0.000000 47 H 4.949715 0.000000 48 H 2.480726 4.294569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748728 0.0628830 0.0597157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8441864518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000008 -0.000005 -0.000017 Rot= 1.000000 -0.000002 -0.000000 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 858. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 858. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3647 230. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910509 A.U. after 6 cycles NFock= 6 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 -0.000003451 -0.000001603 -0.000006326 2 9 0.000002364 -0.000002650 0.000002623 3 9 -0.000001386 0.000000477 -0.000000207 4 8 0.000000754 -0.000003187 0.000000479 5 7 -0.000005224 0.000006866 0.000008803 6 7 -0.000007682 -0.000000044 0.000013059 7 7 0.000002558 0.000001754 0.000001179 8 7 0.000005154 -0.000010236 0.000000134 9 7 -0.000012925 0.000011074 0.000007736 10 6 0.000001378 -0.000003332 0.000004396 11 6 0.000002155 0.000006575 -0.000007306 12 6 0.000000248 -0.000000068 -0.000007340 13 6 -0.000002285 -0.000003165 -0.000002950 14 6 -0.000001132 -0.000000794 -0.000001843 15 6 0.000003424 -0.000000008 -0.000003921 16 6 0.000005336 0.000000157 -0.000002484 17 6 -0.000000274 0.000001179 -0.000001296 18 6 0.000004193 -0.000000548 -0.000000008 19 6 -0.000009224 -0.000000216 -0.000006950 20 6 -0.000002073 -0.000000747 0.000000900 21 6 0.000000772 0.000002133 -0.000003252 22 6 0.000001727 0.000000053 -0.000002117 23 6 0.000004175 0.000000030 0.000004877 24 6 0.000004075 -0.000003124 -0.000000385 25 6 0.000000068 -0.000000465 0.000005898 26 6 -0.000000076 0.000003737 -0.000009395 27 6 -0.000000450 -0.000000786 -0.000000556 28 6 -0.000010924 -0.000000133 -0.000003386 29 6 0.000002322 -0.000000247 0.000008042 30 6 -0.000003934 0.000011770 0.000001967 31 6 0.000021077 -0.000018872 -0.000013927 32 1 -0.000001247 -0.000002331 0.000003685 33 1 0.000001836 -0.000000754 -0.000000425 34 1 -0.000001427 0.000000225 0.000001893 35 1 -0.000000346 0.000002245 0.000000592 36 1 -0.000001659 -0.000000200 -0.000002750 37 1 0.000000920 -0.000001264 -0.000002980 38 1 -0.000000525 0.000001744 0.000000451 39 1 0.000001497 0.000002506 0.000002268 40 1 0.000001764 -0.000000576 0.000000165 41 1 0.000000014 0.000001377 0.000001287 42 1 -0.000002167 0.000000903 0.000004080 43 1 0.000002189 -0.000001376 -0.000001128 44 1 -0.000001790 0.000001276 0.000003539 45 1 -0.000000079 -0.000002486 0.000004356 46 1 -0.000001652 0.000000539 -0.000000517 47 1 0.000001432 0.000000140 -0.000000059 48 1 0.000000500 0.000002453 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021077 RMS 0.000004676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024145 RMS 0.000002748 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.02D-09 DEPred=-1.45D-08 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00230 0.00326 0.00483 0.00668 0.00706 Eigenvalues --- 0.00798 0.01021 0.01270 0.01418 0.01515 Eigenvalues --- 0.01696 0.01807 0.01873 0.02023 0.02109 Eigenvalues --- 0.02121 0.02173 0.02180 0.02204 0.02209 Eigenvalues --- 0.02211 0.02219 0.02226 0.02236 0.02242 Eigenvalues --- 0.02266 0.02271 0.02304 0.02309 0.02317 Eigenvalues --- 0.02425 0.02473 0.02510 0.02532 0.02857 Eigenvalues --- 0.03006 0.03872 0.04832 0.04888 0.05322 Eigenvalues --- 0.05601 0.05689 0.05829 0.05869 0.06070 Eigenvalues --- 0.06883 0.08108 0.08270 0.09360 0.12759 Eigenvalues --- 0.14581 0.15318 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16028 0.16079 0.16168 0.16255 0.17062 Eigenvalues --- 0.17897 0.18797 0.19981 0.21952 0.22330 Eigenvalues --- 0.22713 0.22783 0.23492 0.24006 0.24073 Eigenvalues --- 0.24330 0.24641 0.24777 0.24986 0.25011 Eigenvalues --- 0.25016 0.25503 0.25854 0.25995 0.26460 Eigenvalues --- 0.27248 0.27842 0.28709 0.29416 0.30537 Eigenvalues --- 0.31417 0.32757 0.33145 0.34437 0.34577 Eigenvalues --- 0.34664 0.34739 0.34839 0.34961 0.35248 Eigenvalues --- 0.35355 0.35512 0.35521 0.35591 0.35632 Eigenvalues --- 0.35695 0.35701 0.35767 0.35955 0.36129 Eigenvalues --- 0.36265 0.40619 0.42126 0.42333 0.42705 Eigenvalues --- 0.42981 0.43293 0.45051 0.45764 0.46300 Eigenvalues --- 0.46813 0.47103 0.47497 0.47981 0.48036 Eigenvalues --- 0.48432 0.48763 0.49423 0.50149 0.52436 Eigenvalues --- 0.52980 0.53192 0.55306 0.56041 0.60968 Eigenvalues --- 0.63143 0.66499 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.14403744D-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: 0.95358 0.04642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015220 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 0.00001 0.00001 3.30366 R2 3.24528 0.00001 0.00000 0.00000 0.00001 3.24528 R3 2.56168 0.00000 -0.00000 0.00001 0.00001 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53378 R5 2.65912 -0.00000 0.00000 -0.00001 -0.00001 2.65911 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84445 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55690 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 0.00000 2.53425 R10 2.44414 -0.00001 0.00000 -0.00001 -0.00001 2.44413 R11 2.60771 -0.00000 -0.00000 0.00001 0.00001 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49455 -0.00001 -0.00000 -0.00001 -0.00001 2.49455 R14 2.55735 -0.00001 -0.00000 0.00000 0.00000 2.55736 R15 2.18674 -0.00001 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94757 -0.00000 -0.00000 -0.00000 -0.00000 2.94756 R17 2.92108 0.00000 0.00000 0.00000 0.00001 2.92108 R18 2.90047 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89439 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62941 -0.00000 0.00000 -0.00001 -0.00001 2.62940 R25 2.63383 -0.00000 -0.00000 0.00001 0.00001 2.63384 R26 2.05889 -0.00000 -0.00000 -0.00000 -0.00000 2.05889 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61092 0.00000 -0.00000 0.00001 0.00001 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00001 -0.00001 2.57961 R33 2.78640 0.00000 0.00000 -0.00000 -0.00000 2.78640 R34 2.61564 -0.00001 0.00000 -0.00001 -0.00001 2.61563 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00001 0.00001 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00001 -0.00000 -0.00001 -0.00001 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61427 -0.00000 -0.00000 0.00000 0.00000 2.61427 R44 2.04844 0.00001 0.00000 0.00001 0.00001 2.04844 R45 2.61606 0.00000 -0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64214 -0.00000 0.00000 -0.00001 -0.00001 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64034 -0.00000 -0.00000 -0.00000 -0.00000 2.64034 R50 2.04828 0.00000 0.00000 -0.00000 -0.00000 2.04828 R51 2.71038 0.00001 0.00000 0.00001 0.00001 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88074 0.00000 -0.00000 0.00001 0.00001 1.88075 A3 2.10076 -0.00000 0.00000 -0.00001 -0.00001 2.10075 A4 1.90648 0.00000 -0.00000 0.00001 0.00000 1.90649 A5 2.27542 0.00000 -0.00000 0.00001 0.00001 2.27542 A6 1.95867 0.00001 0.00000 0.00002 0.00002 1.95869 A7 1.79520 -0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79331 0.00000 -0.00000 0.00001 0.00001 1.79332 A9 1.87226 -0.00000 -0.00000 -0.00001 -0.00001 1.87225 A10 1.90347 -0.00000 0.00000 0.00000 0.00000 1.90347 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 -0.00000 0.00001 0.00001 1.92707 A15 1.94165 -0.00000 -0.00000 0.00000 -0.00000 1.94165 A16 1.97112 -0.00000 0.00000 -0.00001 -0.00001 1.97111 A17 1.85510 0.00000 0.00000 0.00000 0.00000 1.85510 A18 1.91675 0.00000 0.00000 0.00000 0.00000 1.91675 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87274 -0.00000 -0.00000 -0.00000 -0.00000 1.87273 A21 1.94788 0.00001 0.00000 0.00002 0.00003 1.94791 A22 1.89284 -0.00000 0.00000 -0.00001 -0.00001 1.89283 A23 1.87599 -0.00000 -0.00000 -0.00000 -0.00000 1.87599 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94216 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A27 2.14195 -0.00000 -0.00000 0.00001 0.00001 2.14196 A28 2.11084 0.00000 0.00000 -0.00001 -0.00001 2.11083 A29 2.03038 0.00000 0.00000 -0.00001 -0.00000 2.03038 A30 1.92097 -0.00000 -0.00000 -0.00001 -0.00001 1.92096 A31 1.93340 0.00000 -0.00000 0.00001 0.00001 1.93341 A32 1.92094 0.00000 0.00000 0.00001 0.00001 1.92095 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89703 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98289 -0.00000 0.00000 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1.92902 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14366 A56 2.21048 -0.00000 -0.00000 0.00001 0.00001 2.21049 A57 1.92371 -0.00000 -0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24874 -0.00000 -0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 -0.00000 0.00001 0.00001 2.06889 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13007 0.00000 0.00000 -0.00001 -0.00000 2.13006 A63 2.12355 0.00000 -0.00000 0.00001 0.00000 2.12355 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07486 -0.00000 0.00000 -0.00001 -0.00000 2.07485 A66 2.00072 -0.00000 0.00000 -0.00001 -0.00001 2.00072 A67 2.12539 0.00000 -0.00000 0.00001 0.00001 2.12540 A68 2.15707 -0.00000 -0.00000 -0.00000 -0.00000 2.15706 A69 2.10864 0.00000 -0.00000 0.00000 0.00000 2.10864 A70 2.09974 -0.00000 -0.00000 0.00000 0.00000 2.09974 A71 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A72 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A73 2.07306 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0.00236 D79 0.00167 0.00000 -0.00000 0.00001 0.00001 0.00167 D80 -3.13969 0.00000 -0.00000 0.00001 0.00001 -3.13968 D81 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13230 0.00000 0.00000 0.00002 0.00002 3.13231 D84 -0.00839 0.00000 -0.00000 0.00001 0.00001 -0.00838 D85 0.00241 0.00000 0.00000 0.00001 0.00001 0.00242 D86 -3.13292 0.00000 0.00000 -0.00000 -0.00000 -3.13292 D87 3.13779 0.00000 0.00000 0.00001 0.00001 3.13780 D88 0.00246 -0.00000 0.00000 -0.00001 -0.00001 0.00246 D89 -3.02288 -0.00000 0.00001 -0.00015 -0.00013 -3.02301 D90 0.11958 -0.00000 0.00001 -0.00013 -0.00012 0.11947 D91 0.12516 -0.00000 0.00001 -0.00014 -0.00013 0.12503 D92 -3.01556 -0.00000 0.00001 -0.00013 -0.00011 -3.01568 D93 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00001 -0.00001 0.00161 D95 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 -0.00001 -0.00001 -3.14022 D97 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D98 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13849 0.00000 -0.00000 0.00001 0.00001 3.13850 D101 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13502 D102 0.01494 0.00000 0.00000 -0.00001 -0.00000 0.01493 D103 0.00570 -0.00000 0.00000 -0.00002 -0.00002 0.00569 D104 -3.12752 -0.00000 0.00000 -0.00002 -0.00002 -3.12754 D105 3.13603 -0.00000 -0.00000 -0.00000 -0.00000 3.13603 D106 -0.00401 -0.00000 -0.00000 -0.00000 -0.00001 -0.00402 D107 -0.00472 0.00000 -0.00000 0.00002 0.00001 -0.00471 D108 3.13842 0.00000 -0.00000 0.00001 0.00001 3.13844 D109 -0.00287 -0.00000 -0.00000 0.00000 0.00000 -0.00287 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13047 0.00000 -0.00000 0.00001 0.00001 3.13048 D112 -0.00713 0.00000 -0.00000 0.00001 0.00001 -0.00712 D113 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D114 -3.13961 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D115 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D116 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D117 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00101 D118 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14096 D119 3.13660 0.00000 -0.00000 0.00001 0.00001 3.13661 D120 -0.00335 0.00000 0.00000 0.00002 0.00002 -0.00333 D121 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D122 -3.14125 -0.00000 -0.00000 -0.00002 -0.00002 -3.14126 D123 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D124 -0.00071 -0.00000 -0.00000 -0.00001 -0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001017 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-8.672518D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.755511 2.566523 2 9 0 -3.543552 -1.064058 1.751967 3 9 0 -7.013107 -1.085256 -1.384598 4 8 0 -0.862855 0.247552 -1.285176 5 7 0 -2.102971 2.038715 0.692510 6 7 0 1.537964 -1.033581 0.245934 7 7 0 -1.813542 2.731572 -0.433074 8 7 0 -3.461748 3.752140 0.709025 9 7 0 8.616622 1.011332 -1.643934 10 6 0 -1.550178 -0.226168 -0.152385 11 6 0 -0.892472 -1.580372 0.255633 12 6 0 -1.404890 0.801906 0.992764 13 6 0 -3.031891 -0.458098 -0.478809 14 6 0 -0.804376 -2.536482 -0.937699 15 6 0 0.471526 -1.408194 0.874583 16 6 0 -3.958024 -0.864374 0.476836 17 6 0 -3.517933 -0.275111 -1.772201 18 6 0 2.642601 -0.990170 1.071854 19 6 0 -5.295680 -1.082326 0.208302 20 6 0 -4.853558 -0.481458 -2.094637 21 6 0 -3.089136 2.662169 1.353752 22 6 0 2.397845 -1.347655 2.366350 23 6 0 -5.720185 -0.881439 -1.093717 24 6 0 3.937150 -0.570118 0.504541 25 6 0 -2.655816 3.746312 -0.378102 26 6 0 5.120896 -0.637403 1.246936 27 6 0 3.989401 -0.090459 -0.807894 28 6 0 6.324770 -0.231299 0.699578 29 6 0 5.189247 0.317280 -1.365178 30 6 0 6.364502 0.249867 -0.612572 31 6 0 7.610705 0.671173 -1.184085 32 1 0 -1.541922 -2.019440 1.017251 33 1 0 -0.345714 1.026862 1.126215 34 1 0 -1.811805 0.414710 1.925211 35 1 0 -0.142157 -2.124603 -1.698531 36 1 0 -1.790133 -2.698136 -1.377957 37 1 0 -0.409338 -3.502360 -0.615529 38 1 0 -1.040574 1.204136 -1.362786 39 1 0 -2.815747 0.029878 -2.537638 40 1 0 -5.977993 -1.396593 0.987456 41 1 0 -5.223825 -0.337623 -3.102244 42 1 0 -3.493086 2.294316 2.286103 43 1 0 3.083715 -1.388257 3.198589 44 1 0 -2.683671 4.505005 -1.147013 45 1 0 5.109127 -1.017692 2.261960 46 1 0 3.072644 -0.041874 -1.382002 47 1 0 7.237529 -0.287679 1.281252 48 1 0 5.221526 0.689684 -2.382587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416450 0.000000 3 F 8.729129 4.677211 0.000000 4 O 4.628440 4.258016 6.293795 0.000000 5 N 5.099045 3.581190 6.179240 2.942345 0.000000 6 N 2.557410 5.300082 8.705292 3.122423 4.784855 7 N 5.971665 4.708944 6.519897 2.792891 1.353056 8 N 7.173111 4.928507 6.355770 4.797210 2.186863 9 N 9.348674 12.794891 15.771854 9.516961 11.019264 10 C 3.870927 2.881346 5.665684 1.407139 2.479743 11 C 2.835739 3.087689 6.355916 2.390873 3.841089 12 C 3.691201 2.938042 6.376937 2.406266 1.451609 13 C 5.019696 2.367562 4.130843 2.419274 2.910147 14 C 3.908945 4.111620 6.391722 2.806244 5.027560 15 C 1.748224 4.124207 7.824827 3.030944 4.306085 16 C 5.219996 1.355589 3.584307 3.731104 3.451907 17 C 6.257844 3.611489 3.608713 2.749511 3.664793 18 C 2.536374 6.223866 9.963729 4.401791 5.642562 19 C 6.516471 2.335207 2.342412 4.863023 4.490963 20 C 7.393009 4.105107 2.352101 4.136713 4.656736 21 C 5.971771 3.774895 6.077771 4.213151 1.341065 22 C 1.717330 5.979808 10.134322 5.148834 5.875933 23 C 7.477792 3.587339 1.340820 4.990485 4.980176 24 C 3.983442 7.600063 11.123954 5.187651 6.582128 25 C 7.105211 5.335254 6.583545 4.034702 2.089913 26 C 4.708376 8.689635 12.424153 6.557439 7.723552 27 C 4.970576 8.015371 11.062431 4.887375 6.625828 28 C 6.081064 9.959156 13.526714 7.471981 8.728107 29 C 6.287717 9.374779 12.282708 6.053032 7.770062 30 C 6.763435 10.270686 13.466217 7.258587 8.752219 31 C 8.193841 11.663999 14.730278 8.484744 9.987356 32 H 2.772156 2.336469 6.047763 3.301750 4.109605 33 H 3.316409 3.871650 7.430972 2.586419 2.073620 34 H 3.411971 2.283794 6.344941 3.351870 2.059544 35 H 4.371284 4.959857 6.956202 2.513441 5.186048 36 H 4.780969 3.942222 5.466340 3.089584 5.179041 37 H 3.808127 4.623165 7.074151 3.836136 5.939939 38 H 5.232160 4.594703 6.396322 0.976043 2.459564 39 H 6.472676 4.486325 4.493423 2.330200 3.870056 40 H 6.912062 2.573239 2.606728 5.833756 5.186919 41 H 8.350620 5.187908 2.590519 4.760486 5.457735 42 H 5.866275 3.400959 6.106234 4.884812 2.130091 43 H 2.453446 6.791059 11.092484 6.193176 6.702707 44 H 8.044725 6.337029 7.074707 4.632533 3.131077 45 H 4.439766 8.667820 12.659009 7.060282 7.988689 46 H 4.894966 7.391933 10.139577 3.947315 5.951424 47 H 6.782492 10.819244 14.519762 8.514061 9.643841 48 H 7.109253 9.848692 12.402928 6.198345 8.057566 6 7 8 9 10 6 N 0.000000 7 N 5.086258 0.000000 8 N 6.936476 2.250007 0.000000 9 N 7.606621 10.640194 12.606961 0.000000 10 C 3.216705 2.982679 4.497006 10.349877 0.000000 11 C 2.491203 4.462684 5.936533 10.037338 1.559783 12 C 3.547838 2.433849 3.607638 10.364687 1.545771 13 C 4.662618 3.414742 4.395660 11.798500 1.534867 14 C 3.024277 5.387528 7.022826 10.091628 2.551566 15 C 1.293377 4.906033 6.490539 8.862258 2.557173 16 C 5.503438 4.284573 4.648914 12.889440 2.569231 17 C 5.496384 3.706528 4.730580 12.203230 2.549168 18 C 1.379947 5.997781 7.738490 6.860790 4.434169 19 C 6.833921 5.204082 5.194814 14.190361 3.859001 20 C 6.828958 4.725045 5.265074 13.560137 3.840552 21 C 6.024606 2.196521 1.320057 12.195744 3.602684 22 C 2.309590 6.497126 7.942888 7.766620 4.815459 23 C 7.382312 5.362105 5.460813 14.471675 4.324864 24 C 2.457188 6.697069 8.571314 5.386500 5.537204 25 C 6.389412 1.319904 1.353294 11.668346 4.129647 26 C 3.741172 7.890428 9.655010 4.826547 6.828649 27 C 2.830119 6.463628 8.519755 4.829502 5.579878 28 C 4.874727 8.734622 10.566163 3.505534 7.920901 29 C 4.213357 7.465700 9.536262 3.508035 6.869211 30 C 5.067519 8.548186 10.515119 2.591444 7.942326 31 C 6.467559 9.676036 11.647979 1.157169 9.262364 32 H 3.324536 4.974870 6.090309 10.929936 2.141013 33 H 2.927211 2.737140 4.160631 9.380695 2.157691 34 H 4.017271 3.305958 3.916613 11.038426 2.189881 35 H 2.791787 5.289362 7.166039 9.303402 2.824384 36 H 4.060048 5.511359 6.982539 11.051310 2.769518 37 H 3.260210 6.392729 7.981191 10.143914 3.499921 38 H 3.774150 1.948052 4.080050 9.663211 1.941787 39 H 5.275795 3.568299 4.981303 11.509172 2.712316 40 H 7.561167 6.033433 5.737462 15.024151 4.719606 41 H 7.577363 5.307962 5.861471 13.982286 4.712725 42 H 6.367782 3.225830 2.147884 12.795947 4.009234 43 H 3.351613 7.358334 8.687041 7.734411 5.835446 44 H 7.102002 2.100452 2.148741 11.838467 4.965691 45 H 4.100954 8.321270 9.930901 5.628096 7.127546 46 H 2.447224 5.698006 7.839975 5.649207 4.787108 47 H 5.840659 9.694156 11.450856 3.485117 8.904094 48 H 4.842251 7.580375 9.712669 3.489376 7.188084 11 12 13 14 15 11 C 0.000000 12 C 2.545816 0.000000 13 C 2.525078 2.529875 0.000000 14 C 1.531649 3.902837 3.080923 0.000000 15 C 1.507725 2.901628 3.874052 2.487031 0.000000 16 C 3.155819 3.092113 1.391417 3.839576 4.480497 17 C 3.564949 3.642793 1.393766 3.629543 4.919870 18 C 3.675772 4.427186 5.906566 4.279140 2.219736 19 C 4.431539 4.393627 2.446738 4.857952 5.814705 20 C 4.735144 4.803371 2.435142 4.685884 6.166979 21 C 4.902076 2.535267 3.619063 6.123467 5.429159 22 C 3.916053 4.579099 6.194213 4.752291 2.437158 23 C 5.061232 5.080239 2.790028 5.189286 6.518356 24 C 4.940427 5.536985 7.038967 5.331859 3.584669 25 C 5.646642 3.480462 4.222397 6.573772 6.157794 26 C 6.167047 6.687458 8.335363 6.594542 4.727516 27 C 5.213791 5.756479 7.038607 5.383324 4.116138 28 C 7.355655 7.803916 9.433300 7.669372 5.972953 29 C 6.573844 7.019786 8.305057 6.652084 5.500062 30 C 7.534403 7.952691 9.423975 7.698199 6.299838 31 C 8.913263 9.275597 10.725554 9.009070 7.715552 32 H 1.092990 2.824777 2.626022 2.152472 2.109016 33 H 2.802592 1.090993 3.463632 4.143371 2.580832 34 H 2.759169 1.088558 2.833675 4.233285 3.104899 35 H 2.162849 4.171572 3.551834 1.089515 2.740577 36 H 2.173433 4.244882 2.714443 1.091640 3.442817 37 H 2.164805 4.701535 4.020449 1.092139 2.716963 38 H 3.224081 2.417256 2.740398 3.772096 3.757197 39 H 3.754232 3.879469 2.126879 3.632027 4.951512 40 H 5.141193 5.074121 3.422021 5.636655 6.450518 41 H 5.619643 5.714182 3.420745 5.389969 7.028392 42 H 5.089126 2.874122 3.928514 6.399896 5.605276 43 H 4.950551 5.459858 7.196463 5.791765 3.496417 44 H 6.496739 4.463952 5.019974 7.290960 7.000574 45 H 6.353042 6.881439 8.608201 6.893044 4.856403 46 H 4.557518 5.138072 6.185010 4.631605 3.704702 47 H 8.295774 8.715608 10.420549 8.640202 6.870206 48 H 7.035220 7.437403 8.547553 6.986225 6.129661 16 17 18 19 20 16 C 0.000000 17 C 2.366237 0.000000 18 C 6.628584 6.822913 0.000000 19 C 1.381643 2.781074 7.985645 0.000000 20 C 2.749742 1.389403 8.153396 2.420752 0.000000 21 C 3.736369 4.310807 6.802342 4.494678 4.988683 22 C 6.648376 7.298930 1.365072 7.994868 8.557661 23 C 2.360539 2.382832 8.639313 1.384129 1.383064 24 C 7.900704 7.800567 1.474498 9.251772 9.167341 25 C 4.866734 4.342649 7.253265 5.534302 5.064642 26 C 9.114349 9.158374 2.509391 10.477680 10.520464 27 C 8.087709 7.571264 2.481290 9.393039 8.944636 28 C 10.304671 10.148419 3.777941 11.661924 11.524983 29 C 9.405418 8.736795 3.759515 10.694318 10.100893 30 C 10.439487 9.964079 4.269371 11.764711 11.339146 31 C 11.787792 11.184270 5.703628 13.099171 12.550518 32 H 2.731990 3.837752 4.309596 3.952630 4.797517 33 H 4.128831 4.489868 3.605746 5.458333 5.741913 34 H 2.887923 4.130082 4.748014 4.162485 5.120015 35 H 4.569599 3.849924 4.088624 5.592956 5.005410 36 H 3.391562 3.001961 5.344891 4.173239 3.848619 37 H 4.554712 4.627784 4.297987 5.514672 5.573572 38 H 4.021748 2.914292 4.930337 5.079582 4.232692 39 H 3.345376 1.082579 6.622877 3.863580 2.147181 40 H 2.150411 3.863331 8.630583 1.082311 3.406042 41 H 3.832692 2.164022 8.929142 3.394033 1.083078 42 H 3.669733 4.803374 7.064623 4.355263 5.361593 43 H 7.567594 8.338441 2.208179 8.902228 9.583362 44 H 5.752486 4.892479 7.968029 6.314882 5.520073 45 H 9.242478 9.552593 2.738769 10.605739 10.886807 46 H 7.318612 6.606236 2.665635 8.581402 7.970305 47 H 11.239220 11.180505 4.653031 12.604127 12.555021 48 H 9.739380 8.813713 4.626653 10.975625 10.147010 21 22 23 24 25 21 C 0.000000 22 C 6.871027 0.000000 23 C 5.046750 8.836959 0.000000 24 C 7.780587 2.537786 9.793645 0.000000 25 C 2.088649 7.682448 5.596298 7.929554 0.000000 26 C 8.848910 3.028622 11.093568 1.398904 9.073861 27 C 7.896541 3.766884 9.745943 1.398316 7.685340 28 C 9.870245 4.409662 12.195062 2.419414 9.880977 29 C 9.023454 4.948559 10.978449 2.418898 8.618445 30 C 9.952734 5.211566 12.147058 2.795059 9.677099 31 C 11.175476 6.622322 13.421304 4.229333 10.747443 32 H 4.942121 4.218191 4.817584 5.690663 6.035865 33 H 3.201931 3.834499 6.120020 4.612998 3.872331 34 H 2.647491 4.584942 5.105817 6.003222 4.137291 35 H 6.396429 4.855771 5.746795 4.889857 6.521477 36 H 6.154877 5.777785 4.338950 6.393281 6.578756 37 H 7.004341 4.627595 5.941632 5.361395 7.592515 38 H 3.701628 5.678100 5.130379 5.604696 3.168797 39 H 4.706019 7.288912 3.369149 7.430779 4.301286 40 H 4.995320 8.488723 2.159429 9.961242 6.273045 41 H 5.780272 9.434805 2.139226 9.848168 5.540230 42 H 1.080633 6.926288 5.144762 8.160107 3.147586 43 H 7.610089 1.079206 9.807620 2.942040 8.491097 44 H 3.132774 8.509944 6.183610 8.504103 1.080562 45 H 9.032039 2.733280 11.338128 2.159253 9.484725 46 H 7.263865 4.026234 8.837524 2.141368 6.940708 47 H 10.739966 5.071836 13.186940 3.402286 10.812253 48 H 9.322984 5.888660 11.128821 3.401797 8.684092 26 27 28 29 30 26 C 0.000000 27 C 2.408683 0.000000 28 C 1.383413 2.783210 0.000000 29 C 2.781947 1.384359 2.419415 0.000000 30 C 2.406569 2.407297 1.398155 1.397206 0.000000 31 C 3.717711 3.719603 2.452808 2.453872 1.434275 32 H 6.808519 6.135768 8.073612 7.512980 8.385560 33 H 5.715609 4.876721 6.801496 6.111166 6.975250 34 H 7.044810 6.432655 8.253688 7.736335 8.562682 35 H 6.211865 4.690495 7.152389 5.873482 7.010993 36 H 7.674569 6.366158 8.732302 7.602937 8.704861 37 H 6.500788 5.570186 7.601155 6.818781 7.743651 38 H 6.940146 5.223459 7.782166 6.292630 7.503906 39 H 8.818082 7.022573 9.700352 8.095505 9.382497 40 H 11.127850 10.211671 12.361180 11.540343 12.554207 41 H 11.225796 9.497824 12.158750 10.577257 11.867305 42 H 9.158359 8.440828 10.260901 9.624107 10.476361 43 H 2.919390 4.307719 4.253004 5.307550 5.288853 44 H 9.648140 8.109450 10.343814 8.920060 10.013055 45 H 1.083989 3.396697 2.130080 3.865837 3.383136 46 H 3.385455 1.082776 3.865900 2.146924 3.393150 47 H 2.145604 3.867009 1.083813 3.400738 2.153532 48 H 3.865840 2.146256 3.400749 1.083903 2.152390 31 32 33 34 35 31 C 0.000000 32 H 9.790600 0.000000 33 H 8.292684 3.274559 0.000000 34 H 9.925582 2.611956 1.778355 0.000000 35 H 8.257595 3.057102 4.237022 4.729412 0.000000 36 H 9.988272 2.501851 4.715170 4.538854 1.774128 37 H 9.058847 2.479470 4.852995 4.875009 1.772707 38 H 8.669521 4.038238 2.590247 3.468273 3.464156 39 H 10.533483 4.296460 4.529774 4.590536 3.534682 40 H 13.915601 4.479682 6.133103 4.638678 6.465409 41 H 13.016226 5.775392 6.598306 6.122351 5.566602 42 H 11.746104 4.901583 3.585767 2.547522 6.828827 43 H 6.628930 5.152974 4.678516 5.370130 5.910180 44 H 10.985163 6.968213 4.767713 5.189337 7.121458 45 H 4.580980 6.840267 5.935100 7.075625 6.669837 46 H 4.598000 5.564297 4.372473 5.916415 3.843553 47 H 2.671430 8.952511 7.697898 9.099367 8.167812 48 H 2.672999 8.040054 6.589350 8.252301 6.095674 36 37 38 39 40 36 H 0.000000 37 H 1.770499 0.000000 38 H 3.973637 4.807073 0.000000 39 H 3.136686 4.686364 2.431131 0.000000 40 H 4.982707 6.165528 6.055208 4.945797 0.000000 41 H 4.509482 6.275236 4.785637 2.500535 4.291367 42 H 6.422613 7.178469 4.529646 5.371680 4.635090 43 H 6.812852 5.587338 6.673559 8.349794 9.327579 44 H 7.262023 8.341040 3.693516 4.688075 7.087833 45 H 7.979516 6.701266 7.476237 9.324011 11.166565 46 H 5.540970 4.968565 4.297845 6.001149 9.453234 47 H 9.714956 8.509202 8.817223 10.758862 13.265219 48 H 7.851749 7.238947 6.365418 8.065801 11.880192 41 42 43 44 45 41 H 0.000000 42 H 6.241541 0.000000 43 H 10.479482 7.592646 0.000000 44 H 5.807439 4.162761 9.320811 0.000000 45 H 11.662207 9.217811 2.262054 10.141448 0.000000 46 H 8.478095 7.875378 4.774378 7.339243 4.286950 47 H 13.209953 11.082532 4.705489 11.282574 2.454547 48 H 10.520391 10.015785 6.327526 8.864279 4.949705 46 47 48 46 H 0.000000 47 H 4.949708 0.000000 48 H 2.480733 4.294557 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748632 0.0628844 0.0597161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416410963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000004 0.000002 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3447 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3321 559. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 -0.000003041 -0.000003008 -0.000006414 2 9 0.000001848 -0.000001703 0.000000007 3 9 -0.000002175 -0.000000080 -0.000000446 4 8 0.000000752 0.000000141 -0.000002850 5 7 0.000002620 0.000006766 0.000011691 6 7 -0.000001040 -0.000002148 0.000005817 7 7 -0.000001282 -0.000003823 -0.000004087 8 7 0.000006839 -0.000000523 0.000002939 9 7 -0.000005391 -0.000004360 0.000002295 10 6 -0.000000569 -0.000003462 0.000006369 11 6 0.000000577 0.000004069 -0.000003595 12 6 0.000001223 -0.000000249 -0.000003701 13 6 -0.000001008 -0.000000325 -0.000006361 14 6 -0.000000424 -0.000000809 -0.000002643 15 6 0.000003410 0.000001290 0.000002915 16 6 0.000002363 -0.000000386 0.000003327 17 6 0.000000784 0.000001124 0.000000325 18 6 -0.000001328 0.000000636 -0.000002158 19 6 -0.000004766 -0.000000551 -0.000003367 20 6 -0.000003512 -0.000000243 0.000000894 21 6 -0.000005015 -0.000006773 -0.000009736 22 6 0.000001590 -0.000000951 -0.000000135 23 6 0.000005703 0.000001769 0.000001736 24 6 0.000002306 -0.000001142 -0.000000543 25 6 -0.000003198 -0.000000336 0.000008624 26 6 0.000002024 0.000003209 -0.000004962 27 6 -0.000000760 0.000000716 -0.000002561 28 6 -0.000008129 -0.000002404 -0.000000783 29 6 0.000001755 -0.000001090 0.000004813 30 6 0.000000663 -0.000001794 -0.000001799 31 6 0.000006432 0.000011057 -0.000003777 32 1 0.000000602 -0.000001845 0.000001810 33 1 0.000000665 -0.000001116 -0.000000340 34 1 -0.000001863 -0.000001048 0.000002001 35 1 -0.000000294 0.000001916 0.000000056 36 1 -0.000001069 0.000000628 -0.000001880 37 1 -0.000000028 -0.000000259 -0.000002148 38 1 0.000000660 0.000002807 0.000000114 39 1 0.000001174 0.000001491 0.000001275 40 1 0.000001238 -0.000000840 0.000000297 41 1 -0.000000001 0.000001443 0.000000617 42 1 -0.000001544 0.000001981 0.000003178 43 1 0.000001451 -0.000001637 -0.000001138 44 1 -0.000001006 0.000000983 0.000003522 45 1 0.000000209 -0.000001569 0.000002233 46 1 -0.000000364 0.000000968 -0.000000287 47 1 0.000001223 -0.000000479 0.000000124 48 1 -0.000000305 0.000001954 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011691 RMS 0.000003146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007141 RMS 0.000001615 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= -7.44D-09 DEPred=-8.67D-09 R= 8.58D-01 Trust test= 8.58D-01 RLast= 7.77D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00262 0.00312 0.00485 0.00550 0.00715 Eigenvalues --- 0.00726 0.01015 0.01271 0.01520 0.01543 Eigenvalues --- 0.01715 0.01809 0.01926 0.02027 0.02107 Eigenvalues --- 0.02120 0.02173 0.02179 0.02205 0.02209 Eigenvalues --- 0.02211 0.02222 0.02225 0.02236 0.02241 Eigenvalues --- 0.02266 0.02271 0.02304 0.02310 0.02318 Eigenvalues --- 0.02425 0.02485 0.02532 0.02599 0.02901 Eigenvalues --- 0.03841 0.04217 0.04870 0.04957 0.05472 Eigenvalues --- 0.05603 0.05686 0.05853 0.06060 0.06598 Eigenvalues --- 0.06933 0.08125 0.08336 0.09384 0.12818 Eigenvalues --- 0.14706 0.15560 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16054 0.16081 0.16215 0.16374 0.17048 Eigenvalues --- 0.17901 0.19056 0.20580 0.21962 0.22316 Eigenvalues --- 0.22746 0.23231 0.23442 0.24046 0.24218 Eigenvalues --- 0.24248 0.24715 0.24740 0.24979 0.25005 Eigenvalues --- 0.25025 0.25317 0.25867 0.26142 0.26834 Eigenvalues --- 0.27580 0.27928 0.29028 0.29414 0.30690 Eigenvalues --- 0.31425 0.32889 0.33151 0.34532 0.34580 Eigenvalues --- 0.34657 0.34739 0.34834 0.34979 0.35274 Eigenvalues --- 0.35382 0.35514 0.35522 0.35615 0.35667 Eigenvalues --- 0.35679 0.35733 0.35760 0.35946 0.36139 Eigenvalues --- 0.36249 0.40497 0.42146 0.42545 0.42975 Eigenvalues --- 0.43130 0.43477 0.45169 0.45986 0.46178 Eigenvalues --- 0.46828 0.47087 0.47508 0.47919 0.48039 Eigenvalues --- 0.48362 0.49084 0.49248 0.50141 0.52444 Eigenvalues --- 0.52933 0.53474 0.55643 0.56137 0.61088 Eigenvalues --- 0.62935 0.66107 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.47777898D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37114 -0.21343 -0.15771 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012280 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 3.30366 -0.00000 0.00001 -0.00001 -0.00000 3.30366 R2 3.24528 0.00000 -0.00000 0.00001 0.00001 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56170 R4 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R5 2.65911 0.00000 -0.00001 0.00001 0.00000 2.65911 R6 1.84445 0.00000 -0.00000 0.00000 0.00000 1.84445 R7 2.55690 0.00000 -0.00000 0.00000 -0.00000 2.55690 R8 2.74314 0.00000 -0.00000 0.00000 0.00000 2.74314 R9 2.53425 -0.00000 0.00000 -0.00000 0.00000 2.53425 R10 2.44413 -0.00000 -0.00001 -0.00000 -0.00001 2.44412 R11 2.60772 -0.00000 0.00001 -0.00001 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49455 -0.00000 -0.00000 -0.00001 -0.00001 2.49454 R14 2.55736 -0.00001 0.00001 -0.00001 -0.00000 2.55735 R15 2.18673 -0.00001 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94756 -0.00000 0.00000 -0.00001 -0.00000 2.94756 R17 2.92108 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 -0.00000 0.00001 0.00000 2.05708 R24 2.62940 -0.00000 -0.00001 0.00000 -0.00001 2.62939 R25 2.63384 -0.00000 0.00001 -0.00000 0.00000 2.63384 R26 2.05889 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06385 R29 2.61093 0.00000 0.00001 0.00000 0.00001 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57961 0.00000 -0.00000 0.00000 -0.00000 2.57961 R33 2.78640 0.00000 -0.00000 0.00000 -0.00000 2.78640 R34 2.61563 -0.00000 -0.00001 -0.00000 -0.00001 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00001 -0.00000 0.00000 2.61362 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03941 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00001 2.64354 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61427 -0.00000 0.00000 -0.00001 -0.00000 2.61427 R44 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64034 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04828 0.00000 -0.00000 0.00000 0.00000 2.04828 R51 2.71039 0.00000 0.00000 0.00000 0.00001 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88075 0.00000 0.00001 0.00001 0.00002 1.88077 A3 2.10075 -0.00000 -0.00001 -0.00001 -0.00001 2.10074 A4 1.90649 -0.00000 0.00000 -0.00000 0.00000 1.90649 A5 2.27542 0.00000 0.00000 0.00001 0.00001 2.27544 A6 1.95869 0.00000 0.00001 0.00001 0.00001 1.95870 A7 1.79520 -0.00000 0.00000 -0.00001 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87225 -0.00000 0.00000 -0.00001 -0.00001 1.87224 A10 1.90347 -0.00000 0.00000 0.00001 0.00001 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92198 0.00000 -0.00000 0.00001 0.00001 1.92198 A13 1.90869 -0.00000 -0.00000 -0.00001 -0.00001 1.90868 A14 1.92707 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A15 1.94165 -0.00000 0.00000 -0.00001 -0.00001 1.94164 A16 1.97111 0.00000 -0.00000 0.00001 0.00000 1.97112 A17 1.85510 0.00000 -0.00000 0.00001 0.00001 1.85511 A18 1.91675 0.00000 -0.00000 0.00001 0.00001 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87273 -0.00000 0.00000 -0.00001 -0.00001 1.87272 A21 1.94791 0.00000 0.00000 0.00001 0.00001 1.94792 A22 1.89283 0.00000 -0.00001 0.00000 -0.00000 1.89283 A23 1.87599 -0.00000 0.00000 -0.00001 -0.00001 1.87598 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90866 0.00000 -0.00000 0.00001 0.00000 1.90866 A27 2.14196 -0.00001 0.00001 -0.00002 -0.00001 2.14195 A28 2.11083 0.00000 -0.00001 0.00001 0.00001 2.11084 A29 2.03038 0.00000 -0.00001 0.00001 0.00000 2.03038 A30 1.92096 -0.00000 0.00000 -0.00001 -0.00001 1.92095 A31 1.93341 0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92095 0.00000 0.00000 0.00001 0.00001 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89703 0.00000 -0.00001 0.00000 -0.00000 1.89703 A35 1.89087 -0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11114 0.00000 -0.00000 0.00000 -0.00000 2.11113 A38 2.18889 -0.00000 0.00001 -0.00000 0.00001 2.18889 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04384 0.00000 -0.00001 0.00001 0.00000 2.04385 A41 2.16155 -0.00000 0.00001 -0.00000 0.00000 2.16155 A42 2.13068 -0.00000 0.00000 -0.00001 -0.00000 2.13067 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09587 0.00000 -0.00000 0.00001 0.00001 2.09588 A45 1.99963 -0.00000 -0.00000 -0.00000 -0.00001 1.99962 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21040 0.00000 0.00001 0.00000 0.00001 2.21041 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11325 -0.00000 -0.00000 -0.00000 -0.00001 2.11324 A50 2.12467 0.00000 0.00000 0.00001 0.00001 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09147 0.00000 -0.00000 0.00000 -0.00000 2.09147 A54 1.92902 0.00000 -0.00000 0.00000 0.00000 1.92902 A55 2.14366 0.00000 -0.00001 0.00002 0.00001 2.14367 A56 2.21049 -0.00000 0.00001 -0.00002 -0.00001 2.21048 A57 1.92372 -0.00000 0.00001 -0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 0.00001 0.00000 2.11072 A59 2.24874 -0.00000 -0.00000 -0.00000 -0.00000 2.24873 A60 2.06889 -0.00000 0.00001 -0.00000 0.00000 2.06889 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13006 0.00000 -0.00000 0.00001 0.00000 2.13006 A63 2.12355 -0.00000 0.00000 -0.00000 0.00000 2.12355 A64 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A65 2.07485 -0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00072 0.00000 -0.00000 0.00001 0.00000 2.00072 A67 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A68 2.15706 -0.00000 -0.00000 -0.00001 -0.00001 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 0.00000 2.10864 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07478 -0.00000 -0.00000 0.00000 -0.00000 2.07478 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 -0.00000 0.00000 -0.00000 2.07306 A74 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A75 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 A76 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09207 0.00000 -0.00000 0.00001 0.00000 2.09208 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A81 2.09234 -0.00000 -0.00000 -0.00001 -0.00001 2.09233 A82 2.09409 0.00000 0.00000 0.00001 0.00001 2.09410 A83 2.09675 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14053 -0.00000 0.00000 -0.00002 -0.00002 3.14051 A85 3.14097 0.00001 -0.00007 0.00016 0.00009 3.14106 D1 0.00638 0.00000 -0.00002 0.00005 0.00003 0.00641 D2 3.12367 0.00000 0.00000 0.00002 0.00002 3.12368 D3 -0.00470 -0.00000 0.00001 -0.00004 -0.00003 -0.00473 D4 3.13121 -0.00000 0.00001 -0.00001 0.00000 3.13122 D5 -2.80346 -0.00000 0.00008 0.00001 0.00009 -2.80337 D6 -0.72220 0.00000 0.00007 0.00003 0.00010 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0.00001 -0.00000 -3.14022 D97 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00138 0.00000 -0.00000 0.00001 0.00000 -0.00137 D100 3.13850 -0.00000 0.00001 -0.00000 0.00000 3.13851 D101 -3.13502 -0.00000 -0.00000 -0.00000 -0.00000 -3.13503 D102 0.01493 -0.00000 -0.00001 -0.00000 -0.00001 0.01492 D103 0.00569 -0.00000 -0.00001 -0.00000 -0.00001 0.00567 D104 -3.12754 -0.00000 -0.00002 -0.00001 -0.00002 -3.12756 D105 3.13603 0.00000 0.00000 -0.00000 0.00000 3.13603 D106 -0.00402 -0.00000 0.00000 -0.00000 0.00000 -0.00402 D107 -0.00471 0.00000 0.00001 0.00000 0.00001 -0.00469 D108 3.13844 0.00000 0.00001 0.00000 0.00001 3.13845 D109 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13048 0.00000 0.00001 0.00001 0.00002 3.13050 D112 -0.00712 0.00000 0.00001 0.00000 0.00001 -0.00711 D113 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D114 -3.13961 0.00000 -0.00000 0.00000 -0.00000 -3.13961 D115 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D116 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 D117 -0.00101 -0.00000 0.00000 -0.00001 -0.00000 -0.00101 D118 -3.14096 -0.00000 0.00000 -0.00001 -0.00001 -3.14096 D119 3.13661 0.00000 0.00001 0.00000 0.00001 3.13662 D120 -0.00333 -0.00000 0.00001 -0.00000 0.00000 -0.00333 D121 0.00198 0.00000 -0.00001 0.00000 -0.00000 0.00198 D122 -3.14126 0.00000 -0.00000 0.00001 0.00000 -3.14126 D123 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D124 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000715 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.443598D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741713 -1.755630 2.566507 2 9 0 -3.543505 -1.064262 1.751933 3 9 0 -7.013113 -1.085271 -1.384582 4 8 0 -0.862852 0.247535 -1.285151 5 7 0 -2.102935 2.038728 0.692516 6 7 0 1.537943 -1.033587 0.245951 7 7 0 -1.813354 2.731610 -0.433014 8 7 0 -3.461627 3.752216 0.708954 9 7 0 8.616588 1.011339 -1.643979 10 6 0 -1.550187 -0.226184 -0.152366 11 6 0 -0.892488 -1.580391 0.255645 12 6 0 -1.404921 0.801884 0.992791 13 6 0 -3.031895 -0.458121 -0.478802 14 6 0 -0.804418 -2.536491 -0.937698 15 6 0 0.471514 -1.408228 0.874587 16 6 0 -3.958004 -0.864487 0.476823 17 6 0 -3.517958 -0.275033 -1.772173 18 6 0 2.642591 -0.990189 1.071859 19 6 0 -5.295665 -1.082440 0.208293 20 6 0 -4.853585 -0.481379 -2.094603 21 6 0 -3.089183 2.662171 1.353644 22 6 0 2.397845 -1.347715 2.366344 23 6 0 -5.720190 -0.881456 -1.093701 24 6 0 3.937129 -0.570113 0.504538 25 6 0 -2.655568 3.746402 -0.378076 26 6 0 5.120854 -0.637233 1.246975 27 6 0 3.989389 -0.090589 -0.807946 28 6 0 6.324716 -0.231115 0.699608 29 6 0 5.189228 0.317167 -1.365236 30 6 0 6.364465 0.249911 -0.612592 31 6 0 7.610660 0.671240 -1.184113 32 1 0 -1.541930 -2.019462 1.017271 33 1 0 -0.345744 1.026796 1.126300 34 1 0 -1.811906 0.414701 1.925216 35 1 0 -0.142224 -2.124591 -1.698540 36 1 0 -1.790185 -2.698150 -1.377937 37 1 0 -0.409358 -3.502370 -0.615558 38 1 0 -1.040488 1.204138 -1.362727 39 1 0 -2.815786 0.030038 -2.537589 40 1 0 -5.977954 -1.396780 0.987438 41 1 0 -5.223871 -0.337467 -3.102191 42 1 0 -3.493270 2.294298 2.285928 43 1 0 3.083724 -1.388344 3.198574 44 1 0 -2.683293 4.505145 -1.146941 45 1 0 5.109080 -1.017398 2.262050 46 1 0 3.072646 -0.042121 -1.382087 47 1 0 7.237458 -0.287368 1.281321 48 1 0 5.221513 0.689465 -2.382684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416402 0.000000 3 F 8.729136 4.677216 0.000000 4 O 4.628451 4.258003 6.293804 0.000000 5 N 5.099119 3.581362 6.179284 2.942336 0.000000 6 N 2.557403 5.300004 8.705278 3.122397 4.784823 7 N 5.971668 4.709147 6.520088 2.792887 1.353056 8 N 7.173210 4.928791 6.355881 4.797174 2.186860 9 N 9.348688 12.794850 15.771830 9.516929 11.019207 10 C 3.870953 2.881327 5.665681 1.407139 2.479755 11 C 2.835737 3.087581 6.355905 2.390866 3.841101 12 C 3.691273 2.938084 6.376917 2.406275 1.451610 13 C 5.019717 2.367558 4.130841 2.419276 2.910190 14 C 3.908928 4.111469 6.391686 2.806233 5.027561 15 C 1.748224 4.124127 7.824819 3.030932 4.306094 16 C 5.219987 1.355591 3.584307 3.731101 3.452023 17 C 6.257883 3.611490 3.608714 2.749520 3.664761 18 C 2.536377 6.223806 9.963722 4.401771 5.642540 19 C 6.516463 2.335214 2.342410 4.863028 4.491068 20 C 7.393038 4.105107 2.352101 4.136723 4.656720 21 C 5.971914 3.775096 6.077699 4.213105 1.341065 22 C 1.717333 5.979756 10.134320 5.148823 5.875944 23 C 7.477800 3.587340 1.340821 4.990492 4.980219 24 C 3.983446 7.600003 11.123936 5.187615 6.582078 25 C 7.105240 5.335528 6.583792 4.034685 2.089909 26 C 4.708381 8.689560 12.424129 6.557378 7.723426 27 C 4.970582 8.015329 11.062411 4.887360 6.625842 28 C 6.081067 9.959081 13.526681 7.471914 8.727975 29 C 6.287724 9.374737 12.282684 6.053010 7.770055 30 C 6.763446 10.270633 13.466190 7.258543 8.752145 31 C 8.193856 11.663950 14.730250 8.484700 9.987276 32 H 2.772141 2.336329 6.047764 3.301752 4.109634 33 H 3.316421 3.871643 7.430960 2.586454 2.073619 34 H 3.412120 2.283811 6.344858 3.351880 2.059541 35 H 4.371281 4.959715 6.956140 2.513400 5.186016 36 H 4.780950 3.942056 5.466297 3.089598 5.179054 37 H 3.808097 4.623014 7.074133 3.836118 5.939952 38 H 5.232145 4.594762 6.396414 0.976043 2.459544 39 H 6.472727 4.486320 4.493428 2.330205 3.869957 40 H 6.912030 2.573240 2.606736 5.833756 5.187048 41 H 8.350659 5.187907 2.590517 4.760499 5.457686 42 H 5.866491 3.401118 6.106015 4.884766 2.130096 43 H 2.453451 6.791021 11.092488 6.193170 6.702730 44 H 8.044728 6.337329 7.075067 4.632532 3.131075 45 H 4.439771 8.667735 12.658992 7.060216 7.988523 46 H 4.894972 7.391908 10.139561 3.947333 5.951516 47 H 6.782492 10.819159 14.519727 8.513984 9.643670 48 H 7.109260 9.848663 12.402902 6.198337 8.057599 6 7 8 9 10 6 N 0.000000 7 N 5.086148 0.000000 8 N 6.936425 2.250007 0.000000 9 N 7.606627 10.639994 12.606823 0.000000 10 C 3.216692 2.982712 4.497016 10.349864 0.000000 11 C 2.491202 4.462689 5.936553 10.037339 1.559781 12 C 3.547841 2.433840 3.607639 10.364704 1.545772 13 C 4.662602 3.414868 4.395722 11.798480 1.534866 14 C 3.024302 5.387537 7.022825 10.091644 2.551556 15 C 1.293372 4.905986 6.490548 8.862263 2.557174 16 C 5.503393 4.284769 4.649110 12.889410 2.569220 17 C 5.496396 3.706606 4.730529 12.203213 2.549173 18 C 1.379947 5.997656 7.738449 6.860797 4.434165 19 C 6.833887 5.204301 5.195023 14.190335 3.858997 20 C 6.828964 4.725165 5.265056 13.560119 3.840552 21 C 6.024609 2.196521 1.320053 12.195740 3.602662 22 C 2.309584 6.497037 7.942899 7.766634 4.815464 23 C 7.382297 5.362287 5.460915 14.471651 4.324860 24 C 2.457186 6.696897 8.571225 5.386507 5.537187 25 C 6.389307 1.319903 1.353292 11.668101 4.129680 26 C 3.741176 7.890165 9.654828 4.826548 6.828609 27 C 2.830111 6.463529 8.519729 4.829510 5.579881 28 C 4.874726 8.734344 10.565961 3.505534 7.920858 29 C 4.213352 7.465570 9.536201 3.508044 6.869206 30 C 5.067522 8.547971 10.514976 2.591445 7.942304 31 C 6.467566 9.675811 11.647818 1.157167 9.262343 32 H 3.324531 4.974905 6.090366 10.929936 2.141019 33 H 2.927195 2.737103 4.160628 9.380729 2.157692 34 H 4.017333 3.305951 3.916616 11.038506 2.189881 35 H 2.791826 5.289322 7.165984 9.303430 2.824351 36 H 4.060076 5.511417 6.982554 11.051336 2.769519 37 H 3.260225 6.392734 7.981210 10.143910 3.499919 38 H 3.774065 1.948041 4.080010 9.663095 1.941800 39 H 5.275827 3.568277 4.981141 11.509155 2.712319 40 H 7.561113 6.033671 5.737737 15.024116 4.719594 41 H 7.577385 5.308047 5.861385 13.982274 4.712727 42 H 6.367844 3.225834 2.147877 12.796047 4.009200 43 H 3.351608 7.358250 8.687071 7.734429 5.835457 44 H 7.101868 2.100455 2.148733 11.838118 4.965741 45 H 4.100967 8.320969 9.930677 5.628095 7.127500 46 H 2.447207 5.698010 7.840036 5.649218 4.787136 47 H 5.840660 9.693832 11.450602 3.485114 8.904039 48 H 4.842243 7.580299 9.712652 3.489387 7.188091 11 12 13 14 15 11 C 0.000000 12 C 2.545821 0.000000 13 C 2.525067 2.529870 0.000000 14 C 1.531650 3.902838 3.080887 0.000000 15 C 1.507725 2.901651 3.874048 2.487038 0.000000 16 C 3.155761 3.092127 1.391413 3.839476 4.480458 17 C 3.564981 3.642760 1.393767 3.629579 4.919894 18 C 3.675776 4.427204 5.906559 4.279164 2.219740 19 C 4.431497 4.393632 2.446738 4.857866 5.814675 20 C 4.735163 4.803336 2.435139 4.685901 6.166994 21 C 4.902081 2.535275 3.619028 6.123438 5.429199 22 C 3.916055 4.579132 6.194216 4.752302 2.437160 23 C 5.061220 5.080219 2.790025 5.189248 6.518347 24 C 4.940426 5.536991 7.038949 5.331880 3.584670 25 C 5.646660 3.480456 4.222532 6.573787 6.157760 26 C 6.167055 6.687407 8.335329 6.594606 4.727522 27 C 5.213776 5.756539 7.038597 5.383294 4.116130 28 C 7.355657 7.803867 9.433258 7.669425 5.972954 29 C 6.573831 7.019832 8.305041 6.652062 5.500055 30 C 7.534402 7.952691 9.423948 7.698221 6.299841 31 C 8.913264 9.275596 10.725526 9.009095 7.715558 32 H 1.092992 2.824776 2.626027 2.152475 2.109010 33 H 2.802570 1.090994 3.463632 4.143367 2.580816 34 H 2.759201 1.088560 2.833637 4.233303 3.104980 35 H 2.162843 4.171561 3.551772 1.089515 2.740590 36 H 2.173438 4.244881 2.714409 1.091641 3.442825 37 H 2.164813 4.701546 4.020430 1.092140 2.716965 38 H 3.224070 2.417247 2.740462 3.772093 3.757150 39 H 3.754292 3.879415 2.126877 3.632124 4.951555 40 H 5.141128 5.074129 3.422018 5.636539 6.450466 41 H 5.619679 5.714138 3.420743 5.390019 7.028421 42 H 5.089138 2.874144 3.928411 6.399861 5.605363 43 H 4.950554 5.459901 7.196473 5.791773 3.496420 44 H 6.496766 4.463947 5.020154 7.290994 7.000526 45 H 6.353066 6.881353 8.608167 6.893147 4.856420 46 H 4.557491 5.138190 6.185014 4.631521 3.704688 47 H 8.295780 8.715529 10.420500 8.640276 6.870208 48 H 7.035200 7.437480 8.547542 6.986173 6.129651 16 17 18 19 20 16 C 0.000000 17 C 2.366237 0.000000 18 C 6.628554 6.822927 0.000000 19 C 1.381647 2.781078 7.985623 0.000000 20 C 2.749739 1.389402 8.153405 2.420751 0.000000 21 C 3.736440 4.310655 6.802379 4.494720 4.988530 22 C 6.648355 7.298951 1.365071 7.994852 8.557676 23 C 2.360536 2.382834 8.639304 1.384125 1.383066 24 C 7.900668 7.800564 1.474498 9.251742 9.167336 25 C 4.866980 4.342714 7.253143 5.534588 5.064768 26 C 9.114299 9.158358 2.509388 10.477640 10.520449 27 C 8.087682 7.571262 2.481292 9.393015 8.944629 28 C 10.304617 10.148392 3.777937 11.661878 11.524958 29 C 9.405389 8.736783 3.759517 10.694291 10.100878 30 C 10.439449 9.964060 4.269376 11.764678 11.339126 31 C 11.787755 11.184247 5.703636 13.099138 12.550495 32 H 2.731934 3.837801 4.309594 3.952592 4.797553 33 H 4.128826 4.489861 3.605737 5.458328 5.741902 34 H 2.887889 4.130016 4.748103 4.162431 5.119933 35 H 4.569491 3.849918 4.088664 5.592857 5.005390 36 H 3.391444 3.002019 5.344917 4.173132 3.848649 37 H 4.554626 4.627835 4.298002 5.514598 5.573609 38 H 4.021822 2.914352 4.930249 5.079673 4.232767 39 H 3.345373 1.082579 6.622904 3.863584 2.147187 40 H 2.150410 3.863334 8.630541 1.082310 3.406045 41 H 3.832689 2.164020 8.929164 3.394030 1.083077 42 H 3.669709 4.803151 7.064744 4.355176 5.361333 43 H 7.567582 8.338465 2.208177 8.902220 9.583380 44 H 5.752778 4.892616 7.967861 6.315240 5.520295 45 H 9.242426 9.552583 2.738770 10.605700 10.886800 46 H 7.318598 6.606245 2.665639 8.581387 7.970304 47 H 11.239158 11.180472 4.653025 12.604076 12.554992 48 H 9.739358 8.813702 4.626656 10.975603 10.146993 21 22 23 24 25 21 C 0.000000 22 C 6.871114 0.000000 23 C 5.046681 8.836956 0.000000 24 C 7.780597 2.537791 9.793626 0.000000 25 C 2.088644 7.682372 5.596526 7.929373 0.000000 26 C 8.848850 3.028622 11.093541 1.398901 9.073576 27 C 7.896602 3.766894 9.745925 1.398316 7.685228 28 C 9.870175 4.409663 12.195026 2.419410 9.880665 29 C 9.023493 4.948569 10.978425 2.418899 8.618292 30 C 9.952715 5.211578 12.147031 2.795064 9.676851 31 C 11.175449 6.622339 13.421275 4.229342 10.747174 32 H 4.942147 4.218183 4.817584 5.690658 6.035923 33 H 3.201967 3.834487 6.120009 4.612993 3.872298 34 H 2.647498 4.585053 5.105739 6.003298 4.137287 35 H 6.396365 4.855797 5.746732 4.889894 6.521432 36 H 6.154833 5.777795 4.338906 6.393307 6.578819 37 H 7.004341 4.627598 5.941612 5.361408 7.592533 38 H 3.701579 5.678033 5.130467 5.604580 3.168774 39 H 4.705801 7.288944 3.369154 7.430785 4.301224 40 H 4.995417 8.488686 2.159431 9.961197 6.273373 41 H 5.780068 9.434831 2.139226 9.848174 5.540304 42 H 1.080634 6.926468 5.144558 8.160210 3.147581 43 H 7.610205 1.079207 9.807623 2.942046 8.491026 44 H 3.132766 8.509823 6.183935 8.503858 1.080562 45 H 9.031940 2.733273 11.338105 2.159255 9.484398 46 H 7.263990 4.026248 8.837512 2.141369 6.940704 47 H 10.739857 5.071831 13.186900 3.402281 10.811885 48 H 9.323057 5.888673 11.128798 3.401798 8.683993 26 27 28 29 30 26 C 0.000000 27 C 2.408678 0.000000 28 C 1.383411 2.783203 0.000000 29 C 2.781942 1.384359 2.419406 0.000000 30 C 2.406571 2.407300 1.398154 1.397204 0.000000 31 C 3.717718 3.719609 2.452815 2.453876 1.434279 32 H 6.808525 6.135752 8.073612 7.512966 8.385559 33 H 5.715527 4.876805 6.801429 6.111238 6.975256 34 H 7.044838 6.432769 8.253715 7.736437 8.562749 35 H 6.211946 4.690474 7.152459 5.873469 7.011030 36 H 7.674634 6.366140 8.732358 7.602927 8.704892 37 H 6.500868 5.570120 7.601218 6.818727 7.743662 38 H 6.939980 5.223386 7.781993 6.292542 7.503771 39 H 8.818074 7.022579 9.700330 8.095498 9.382482 40 H 11.127795 10.211634 12.361121 11.540305 12.554163 41 H 11.225793 9.497824 12.158735 10.577248 11.867294 42 H 9.158407 8.440967 10.260944 9.624230 10.476444 43 H 2.919385 4.307737 4.253004 5.307568 5.288869 44 H 9.647776 8.109276 10.343410 8.919831 10.012715 45 H 1.083993 3.396697 2.130079 3.865836 3.383139 46 H 3.385452 1.082777 3.865894 2.146926 3.393152 47 H 2.145600 3.867003 1.083814 3.400731 2.153530 48 H 3.865835 2.146256 3.400742 1.083904 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790601 0.000000 33 H 8.292695 3.274513 0.000000 34 H 9.925648 2.611973 1.778358 0.000000 35 H 8.257633 3.057100 4.237025 4.729424 0.000000 36 H 9.988306 2.501853 4.715171 4.538847 1.774129 37 H 9.058861 2.479490 4.852985 4.875051 1.772706 38 H 8.669386 4.038246 2.590247 3.468266 3.464113 39 H 10.533461 4.296532 4.529759 4.590465 3.534737 40 H 13.915559 4.479613 6.133091 4.638626 6.465287 41 H 13.016209 5.775445 6.598294 6.122261 5.566614 42 H 11.746181 4.901606 3.585836 2.547544 6.828768 43 H 6.628951 5.152967 4.678512 5.370253 5.910205 44 H 10.984792 6.968286 4.767669 5.189334 7.121425 45 H 4.580987 6.840288 5.934960 7.075621 6.669957 46 H 4.598005 5.564270 4.372640 5.916569 3.843463 47 H 2.671437 8.952516 7.697793 9.099368 8.167905 48 H 2.673000 8.040034 6.589470 8.252423 6.095624 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973679 4.807058 0.000000 39 H 3.136823 4.686471 2.431150 0.000000 40 H 4.982567 6.165417 6.055297 4.945800 0.000000 41 H 4.509554 6.275309 4.785705 2.500542 4.291369 42 H 6.422534 7.178475 4.529600 5.371422 4.635061 43 H 6.812858 5.587337 6.673497 8.349826 9.327551 44 H 7.262125 8.341070 3.693511 4.688074 7.088236 45 H 7.979617 6.701407 7.476056 9.324009 11.166507 46 H 5.540905 4.968424 4.297837 6.001168 9.453206 47 H 9.715033 8.509300 8.817028 10.758835 13.265153 48 H 7.851711 7.238848 6.365364 8.065793 11.880160 41 42 43 44 45 41 H 0.000000 42 H 6.241233 0.000000 43 H 10.479510 7.592867 0.000000 44 H 5.807618 4.162751 9.320687 0.000000 45 H 11.662215 9.217826 2.262022 10.141044 0.000000 46 H 8.478100 7.875559 4.774401 7.339192 4.286953 47 H 13.209936 11.082543 4.705478 11.282107 2.454541 48 H 10.520377 10.015931 6.327549 8.864109 4.949704 46 47 48 46 H 0.000000 47 H 4.949703 0.000000 48 H 2.480734 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748569 0.0628852 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8401133810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000011 -0.000022 -0.000005 Rot= 1.000000 -0.000003 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 -0.000002462 0.000000176 -0.000004234 2 9 -0.000000287 -0.000001204 -0.000000985 3 9 -0.000001684 0.000000024 -0.000000248 4 8 0.000000275 0.000001349 -0.000002861 5 7 -0.000001436 -0.000001655 0.000005175 6 7 0.000002634 0.000000653 0.000000725 7 7 0.000002552 0.000001743 -0.000000070 8 7 0.000000751 -0.000001791 -0.000000832 9 7 -0.000001883 0.000000315 0.000000858 10 6 -0.000001061 -0.000003047 0.000005352 11 6 -0.000000242 0.000000850 -0.000000912 12 6 -0.000000631 -0.000001620 -0.000001729 13 6 -0.000000358 0.000001853 -0.000007189 14 6 0.000000436 -0.000001030 -0.000003034 15 6 0.000002147 -0.000001792 0.000004099 16 6 -0.000000570 -0.000001089 0.000005010 17 6 0.000001020 0.000001292 0.000001696 18 6 -0.000004051 0.000001233 -0.000002962 19 6 -0.000000276 -0.000000506 0.000000312 20 6 -0.000003084 0.000000240 0.000001035 21 6 0.000003227 -0.000003522 0.000000419 22 6 0.000002019 -0.000003840 0.000000666 23 6 0.000004185 0.000001821 -0.000001366 24 6 0.000000437 0.000000365 -0.000000973 25 6 -0.000004150 0.000001269 0.000004732 26 6 0.000002472 0.000001070 -0.000001394 27 6 -0.000000828 0.000000174 -0.000003015 28 6 -0.000003488 -0.000001698 0.000001381 29 6 0.000000596 0.000000042 0.000002390 30 6 0.000000672 0.000001197 -0.000002196 31 6 0.000001336 0.000002473 -0.000001389 32 1 0.000001499 -0.000000892 -0.000000421 33 1 -0.000000215 -0.000000212 0.000000039 34 1 -0.000000610 -0.000001884 0.000000910 35 1 -0.000000158 0.000001459 -0.000000575 36 1 0.000000000 0.000000977 -0.000001103 37 1 -0.000000453 0.000000449 -0.000001673 38 1 0.000000348 0.000001923 0.000000985 39 1 0.000000784 0.000000908 0.000000604 40 1 0.000000405 -0.000001024 0.000000023 41 1 -0.000000261 0.000001430 0.000000240 42 1 -0.000000647 0.000001297 0.000002306 43 1 0.000000626 -0.000002084 -0.000001266 44 1 -0.000000416 0.000000671 0.000002666 45 1 0.000000425 -0.000000758 -0.000000246 46 1 0.000000273 0.000001030 0.000000105 47 1 0.000000790 -0.000000398 -0.000000208 48 1 -0.000000660 0.000001767 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007189 RMS 0.000001909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003753 RMS 0.000000909 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.80D-09 DEPred=-2.44D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.56D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00265 0.00309 0.00379 0.00497 0.00714 Eigenvalues --- 0.00750 0.01010 0.01271 0.01526 0.01573 Eigenvalues --- 0.01756 0.01820 0.01935 0.02046 0.02106 Eigenvalues --- 0.02120 0.02172 0.02179 0.02209 0.02211 Eigenvalues --- 0.02215 0.02225 0.02232 0.02237 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02320 Eigenvalues --- 0.02465 0.02523 0.02531 0.02594 0.02911 Eigenvalues --- 0.03873 0.04850 0.04900 0.05123 0.05595 Eigenvalues --- 0.05615 0.05712 0.05867 0.06284 0.06580 Eigenvalues --- 0.06899 0.08263 0.08335 0.09403 0.12833 Eigenvalues --- 0.14801 0.15747 0.15813 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16015 0.16098 0.16138 0.16315 0.17045 Eigenvalues --- 0.17924 0.19259 0.20264 0.21973 0.22359 Eigenvalues --- 0.22762 0.23223 0.23470 0.24041 0.24111 Eigenvalues --- 0.24366 0.24612 0.24755 0.24972 0.25008 Eigenvalues --- 0.25106 0.25608 0.25865 0.26291 0.27073 Eigenvalues --- 0.27188 0.28067 0.28888 0.29466 0.30655 Eigenvalues --- 0.31449 0.32708 0.33227 0.34508 0.34581 Eigenvalues --- 0.34661 0.34740 0.34929 0.34999 0.35317 Eigenvalues --- 0.35370 0.35518 0.35528 0.35555 0.35623 Eigenvalues --- 0.35701 0.35713 0.35822 0.35959 0.36158 Eigenvalues --- 0.36227 0.40506 0.42151 0.42612 0.43013 Eigenvalues --- 0.43272 0.43844 0.45229 0.45991 0.46883 Eigenvalues --- 0.46957 0.47122 0.47582 0.47946 0.48128 Eigenvalues --- 0.48497 0.49086 0.50104 0.50163 0.52210 Eigenvalues --- 0.53124 0.53604 0.55339 0.56194 0.61104 Eigenvalues --- 0.63524 0.66060 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.44309115D-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= 2.65474404D-03 Quartic linear search produced a step of 0.11613. Iteration 1 RMS(Cart)= 0.00015126 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 3.30366 -0.00000 -0.00000 -0.00000 -0.00000 3.30366 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56170 -0.00000 0.00000 0.00000 0.00000 2.56170 R4 2.53378 0.00000 0.00000 0.00000 0.00001 2.53379 R5 2.65911 0.00000 0.00000 0.00001 0.00001 2.65911 R6 1.84445 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53425 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00001 -0.00001 2.44411 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49453 R14 2.55735 -0.00000 -0.00000 -0.00001 -0.00001 2.55735 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94756 0.00000 -0.00000 -0.00000 -0.00000 2.94756 R17 2.92109 -0.00000 0.00000 -0.00001 -0.00001 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90047 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05709 R24 2.62939 0.00000 -0.00000 -0.00000 -0.00000 2.62939 R25 2.63384 -0.00000 0.00000 -0.00000 -0.00000 2.63384 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06291 R28 2.06385 -0.00000 0.00000 0.00000 0.00000 2.06385 R29 2.61093 -0.00000 0.00000 0.00000 0.00001 2.61094 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57961 0.00000 -0.00000 0.00000 0.00000 2.57961 R33 2.78640 0.00000 -0.00000 0.00000 0.00000 2.78640 R34 2.61562 0.00000 -0.00000 -0.00000 -0.00001 2.61561 R35 2.04527 0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61362 -0.00000 0.00000 0.00000 0.00000 2.61362 R37 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03941 -0.00000 0.00000 0.00000 0.00000 2.03941 R40 2.64354 0.00000 -0.00000 -0.00000 -0.00000 2.64354 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61427 -0.00000 -0.00000 -0.00000 -0.00001 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71040 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00001 0.00001 1.88079 A3 2.10074 -0.00000 -0.00000 -0.00001 -0.00001 2.10073 A4 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00001 0.00001 2.27545 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00001 -0.00001 1.92965 A12 1.92198 0.00000 0.00000 0.00001 0.00001 1.92200 A13 1.90868 0.00000 -0.00000 0.00000 0.00000 1.90869 A14 1.92707 -0.00000 -0.00000 -0.00001 -0.00001 1.92705 A15 1.94164 -0.00000 -0.00000 -0.00001 -0.00001 1.94163 A16 1.97112 0.00000 0.00000 0.00001 0.00001 1.97112 A17 1.85511 0.00000 0.00000 0.00001 0.00001 1.85512 A18 1.91676 0.00000 0.00000 0.00001 0.00001 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87272 -0.00000 -0.00000 -0.00001 -0.00001 1.87271 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89283 0.00000 -0.00000 -0.00001 -0.00001 1.89282 A23 1.87598 0.00000 -0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94215 0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90866 0.00000 0.00000 0.00001 0.00001 1.90867 A27 2.14195 -0.00000 -0.00000 -0.00001 -0.00001 2.14194 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03038 0.00000 0.00000 0.00001 0.00001 2.03039 A30 1.92095 -0.00000 -0.00000 -0.00001 -0.00001 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00001 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89703 0.00000 -0.00000 0.00000 0.00000 1.89703 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98287 0.00000 -0.00000 0.00000 0.00000 1.98288 A37 2.11113 -0.00000 -0.00000 -0.00001 -0.00001 2.11112 A38 2.18889 -0.00000 0.00000 0.00001 0.00001 2.18890 A39 2.07779 0.00000 -0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A45 1.99962 0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07313 A47 2.21041 0.00000 0.00000 0.00001 0.00001 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00001 -0.00001 2.11324 A50 2.12468 0.00000 0.00000 0.00001 0.00001 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09147 0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14367 0.00000 0.00000 0.00001 0.00001 2.14369 A56 2.21048 -0.00000 -0.00000 -0.00001 -0.00002 2.21046 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A59 2.24873 0.00000 -0.00000 -0.00000 -0.00000 2.24873 A60 2.06889 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00001 2.08423 A62 2.13006 0.00000 0.00000 0.00001 0.00001 2.13007 A63 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07485 0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00072 -0.00000 0.00000 -0.00000 0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00001 0.00001 2.12542 A68 2.15705 0.00000 -0.00000 -0.00001 -0.00001 2.15704 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07478 -0.00000 -0.00000 -0.00001 -0.00001 2.07477 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 -0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00001 2.09208 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09108 0.00000 -0.00000 -0.00000 -0.00000 2.09108 A81 2.09233 -0.00000 -0.00000 -0.00001 -0.00001 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00001 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 -0.00001 -0.00001 3.14051 A85 3.14106 0.00000 0.00001 -0.00001 -0.00000 3.14106 D1 0.00641 -0.00000 0.00000 -0.00003 -0.00002 0.00638 D2 3.12368 -0.00000 0.00000 -0.00002 -0.00002 3.12366 D3 -0.00473 0.00000 -0.00000 0.00004 0.00004 -0.00470 D4 3.13122 0.00000 0.00000 0.00004 0.00004 3.13125 D5 -2.80337 0.00000 0.00001 0.00008 0.00009 -2.80328 D6 -0.72210 0.00000 0.00001 0.00010 0.00011 -0.72199 D7 1.39992 -0.00000 0.00001 0.00008 0.00009 1.40001 D8 3.11156 -0.00000 0.00000 -0.00002 -0.00002 3.11155 D9 0.00130 -0.00000 0.00001 -0.00002 -0.00002 0.00128 D10 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D46 -3.03429 0.00000 -0.00001 -0.00001 -0.00002 -3.03431 D47 1.14708 0.00000 -0.00001 -0.00002 -0.00003 1.14706 D48 -3.08592 0.00000 -0.00001 -0.00003 -0.00004 -3.08596 D49 0.06225 0.00000 -0.00001 -0.00005 -0.00006 0.06220 D50 1.13956 0.00000 -0.00001 -0.00003 -0.00004 1.13952 D51 -1.99545 0.00000 -0.00001 -0.00005 -0.00006 -1.99552 D52 -0.97789 -0.00000 -0.00001 -0.00004 -0.00005 -0.97793 D53 2.17029 -0.00000 -0.00001 -0.00006 -0.00007 2.17022 D54 1.12316 0.00000 -0.00000 0.00000 0.00000 1.12316 D55 -0.97884 0.00000 -0.00000 0.00001 0.00001 -0.97883 D56 -3.06956 0.00000 -0.00000 0.00000 0.00000 -3.06956 D57 -1.07206 -0.00000 -0.00000 -0.00000 -0.00001 -1.07207 D58 3.10913 -0.00000 -0.00000 0.00000 -0.00000 3.10913 D59 1.01841 -0.00000 -0.00000 -0.00000 -0.00001 1.01840 D60 -3.11953 0.00000 -0.00000 0.00001 0.00001 -3.11953 D61 1.06166 0.00000 -0.00000 0.00001 0.00001 1.06167 D62 -1.02906 0.00000 -0.00000 0.00001 0.00001 -1.02906 D63 1.94732 0.00000 0.00001 0.00003 0.00004 1.94736 D64 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0.00000 -0.00000 0.00000 0.00000 -3.14112 D83 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D84 -0.00837 -0.00000 0.00000 0.00000 0.00000 -0.00837 D85 0.00245 -0.00000 0.00000 -0.00005 -0.00005 0.00240 D86 -3.13293 -0.00000 -0.00000 -0.00004 -0.00004 -3.13298 D87 3.13783 -0.00000 0.00000 -0.00001 -0.00000 3.13783 D88 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D89 -3.02317 -0.00000 -0.00002 -0.00023 -0.00025 -3.02342 D90 0.11932 -0.00000 -0.00002 -0.00024 -0.00025 0.11907 D91 0.12487 -0.00000 -0.00002 -0.00027 -0.00029 0.12457 D92 -3.01583 -0.00000 -0.00002 -0.00028 -0.00030 -3.01613 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D94 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00162 D95 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14022 0.00000 -0.00000 0.00000 0.00000 -3.14022 D97 3.14110 0.00000 -0.00000 0.00001 0.00001 3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00001 -0.00137 D100 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13503 -0.00000 -0.00000 -0.00002 -0.00002 -3.13504 D102 0.01492 -0.00000 -0.00000 -0.00003 -0.00003 0.01489 D103 0.00567 -0.00000 -0.00000 -0.00001 -0.00001 0.00566 D104 -3.12756 -0.00000 -0.00000 -0.00003 -0.00003 -3.12759 D105 3.13603 0.00000 0.00000 0.00001 0.00001 3.13604 D106 -0.00402 0.00000 0.00000 0.00002 0.00002 -0.00400 D107 -0.00469 0.00000 0.00000 0.00001 0.00001 -0.00468 D108 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D109 -0.00286 0.00000 0.00000 0.00001 0.00001 -0.00285 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13050 0.00000 0.00000 0.00002 0.00002 3.13052 D112 -0.00711 0.00000 0.00000 0.00001 0.00001 -0.00710 D113 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13961 0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D115 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D116 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D117 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D118 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13662 0.00000 0.00000 0.00001 0.00001 3.13663 D120 -0.00333 -0.00000 0.00000 0.00001 0.00001 -0.00332 D121 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000862 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-1.287018D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741696 -1.755802 2.566429 2 9 0 -3.543405 -1.064399 1.751938 3 9 0 -7.013177 -1.085163 -1.384403 4 8 0 -0.862891 0.247515 -1.285207 5 7 0 -2.102883 2.038707 0.692480 6 7 0 1.537937 -1.033590 0.245933 7 7 0 -1.813257 2.731590 -0.433039 8 7 0 -3.461552 3.752214 0.708876 9 7 0 8.616576 1.011446 -1.643890 10 6 0 -1.550188 -0.226213 -0.152399 11 6 0 -0.892488 -1.580428 0.255575 12 6 0 -1.404895 0.801848 0.992756 13 6 0 -3.031908 -0.458128 -0.478789 14 6 0 -0.804425 -2.536488 -0.937802 15 6 0 0.471511 -1.408289 0.874532 16 6 0 -3.957970 -0.864536 0.476861 17 6 0 -3.518031 -0.274950 -1.772124 18 6 0 2.642579 -0.990233 1.071849 19 6 0 -5.295650 -1.082456 0.208386 20 6 0 -4.853677 -0.481256 -2.094495 21 6 0 -3.089136 2.662170 1.353580 22 6 0 2.397833 -1.347888 2.366299 23 6 0 -5.720235 -0.881382 -1.093571 24 6 0 3.937113 -0.570110 0.504553 25 6 0 -2.655465 3.746388 -0.378130 26 6 0 5.120792 -0.636987 1.247085 27 6 0 3.989419 -0.090791 -0.808003 28 6 0 6.324652 -0.230848 0.699734 29 6 0 5.189259 0.316987 -1.365274 30 6 0 6.364452 0.249967 -0.612541 31 6 0 7.610648 0.671324 -1.184047 32 1 0 -1.541923 -2.019528 1.017193 33 1 0 -0.345713 1.026743 1.126260 34 1 0 -1.811888 0.414671 1.925183 35 1 0 -0.142232 -2.124556 -1.698627 36 1 0 -1.790195 -2.698126 -1.378044 37 1 0 -0.409366 -3.502382 -0.615702 38 1 0 -1.040448 1.204137 -1.362730 39 1 0 -2.815886 0.030159 -2.537552 40 1 0 -5.977896 -1.396837 0.987552 41 1 0 -5.224015 -0.337275 -3.102054 42 1 0 -3.493258 2.294323 2.285860 43 1 0 3.083716 -1.388610 3.198522 44 1 0 -2.683164 4.505135 -1.146992 45 1 0 5.108987 -1.016967 2.262231 46 1 0 3.072712 -0.042499 -1.382217 47 1 0 7.237357 -0.286912 1.281527 48 1 0 5.221578 0.689124 -2.382781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729082 4.677220 0.000000 4 O 4.628507 4.257995 6.293797 0.000000 5 N 5.099178 3.581454 6.179238 2.942311 0.000000 6 N 2.557400 5.299909 8.705298 3.122434 4.784766 7 N 5.971706 4.709253 6.520112 2.792850 1.353057 8 N 7.173287 4.928939 6.355791 4.797116 2.186860 9 N 9.348700 12.794762 15.771883 9.516961 11.019107 10 C 3.870969 2.881314 5.665675 1.407142 2.479749 11 C 2.835728 3.087514 6.355914 2.390871 3.841104 12 C 3.691324 2.938104 6.376873 2.406277 1.451611 13 C 5.019701 2.367559 4.130837 2.419271 2.910179 14 C 3.908911 4.111418 6.391745 2.806204 5.027547 15 C 1.748222 4.124033 7.824816 3.030971 4.306092 16 C 5.219915 1.355592 3.584308 3.731093 3.452052 17 C 6.257893 3.611493 3.608714 2.749513 3.664686 18 C 2.536380 6.223698 9.963724 4.401824 5.642500 19 C 6.516388 2.335218 2.342410 4.863023 4.491076 20 C 7.393029 4.105109 2.352100 4.136717 4.656642 21 C 5.971997 3.775230 6.077594 4.213066 1.341064 22 C 1.717334 5.979642 10.134293 5.148896 5.875981 23 C 7.477751 3.587339 1.340824 4.990483 4.980174 24 C 3.983451 7.599897 11.123951 5.187658 6.582006 25 C 7.105295 5.335662 6.583777 4.034628 2.089911 26 C 4.708386 8.689411 12.424121 6.557386 7.723239 27 C 4.970589 8.015276 11.062465 4.887442 6.625886 28 C 6.081071 9.958939 13.526683 7.471920 8.727788 29 C 6.287731 9.374682 12.282746 6.053079 7.770072 30 C 6.763457 10.270538 13.466228 7.258580 8.752054 31 C 8.193870 11.663860 14.730296 8.484734 9.987181 32 H 2.772110 2.336248 6.047753 3.301759 4.109670 33 H 3.316490 3.871638 7.430925 2.586473 2.073616 34 H 3.412175 2.283815 6.344783 3.351886 2.059545 35 H 4.371271 4.959669 6.956217 2.513362 5.185973 36 H 4.780932 3.942030 5.466373 3.089548 5.179038 37 H 3.808075 4.622951 7.074190 3.836098 5.939950 38 H 5.232167 4.594802 6.396472 0.976044 2.459506 39 H 6.472763 4.486319 4.493433 2.330193 3.869851 40 H 6.911919 2.573237 2.606745 5.833747 5.187076 41 H 8.350666 5.187909 2.590513 4.760495 5.457586 42 H 5.866606 3.401264 6.105865 4.884749 2.130103 43 H 2.453453 6.790909 11.092454 6.193258 6.702802 44 H 8.044780 6.337469 7.075083 4.632474 3.131078 45 H 4.439780 8.667557 12.658967 7.060210 7.988262 46 H 4.894982 7.391901 10.139640 3.947466 5.951686 47 H 6.782494 10.818992 14.519714 8.513974 9.643421 48 H 7.109268 9.848638 12.402986 6.198423 8.057688 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606624 10.639853 12.606685 0.000000 10 C 3.216682 2.982711 4.496998 10.349852 0.000000 11 C 2.491203 4.462679 5.936552 10.037335 1.559779 12 C 3.547794 2.433835 3.607643 10.364639 1.545769 13 C 4.662603 3.414894 4.395694 11.798487 1.534864 14 C 3.024333 5.387502 7.022795 10.091663 2.551547 15 C 1.293368 4.905966 6.490548 8.862260 2.557178 16 C 5.503354 4.284838 4.649156 12.889380 2.569210 17 C 5.496444 3.706573 4.730392 12.203276 2.549174 18 C 1.379946 5.997593 7.738409 6.860802 4.434163 19 C 6.833866 5.204367 5.195040 14.190328 3.858990 20 C 6.829012 4.725142 5.264900 13.560197 3.840550 21 C 6.024561 2.196519 1.320051 12.195632 3.602651 22 C 2.309580 6.497054 7.942952 7.766649 4.815482 23 C 7.382310 5.362308 5.460831 14.471690 4.324851 24 C 2.457182 6.696794 8.571142 5.386512 5.537177 25 C 6.389230 1.319903 1.353289 11.667947 4.129667 26 C 3.741183 7.889941 9.654605 4.826549 6.828563 27 C 2.830091 6.463550 8.519776 4.829515 5.579911 28 C 4.874727 8.734115 10.565730 3.505537 7.920811 29 C 4.213336 7.465561 9.536216 3.508048 6.869227 30 C 5.067519 8.547842 10.514858 2.591446 7.942293 31 C 6.467564 9.675675 11.647688 1.157165 9.262331 32 H 3.324523 4.974929 6.090406 10.929925 2.141026 33 H 2.927130 2.737079 4.160631 9.380650 2.157691 34 H 4.017296 3.305953 3.916630 11.038446 2.189879 35 H 2.791861 5.289253 7.165919 9.303452 2.824335 36 H 4.060104 5.511386 6.982518 11.051356 2.769505 37 H 3.260267 6.392705 7.981197 10.143937 3.499915 38 H 3.774028 1.947992 4.079950 9.663038 1.941813 39 H 5.275901 3.568188 4.980951 11.509247 2.712318 40 H 7.561065 6.033756 5.737803 15.024079 4.719582 41 H 7.577458 5.307998 5.861176 13.982391 4.712728 42 H 6.367828 3.225836 2.147867 12.795968 4.009206 43 H 3.351605 7.358303 8.687171 7.734453 5.835487 44 H 7.101789 2.100459 2.148726 11.837943 4.965733 45 H 4.100992 8.320674 9.930364 5.628092 7.127436 46 H 2.447175 5.698175 7.840224 5.649222 4.787213 47 H 5.840665 9.693538 11.450288 3.485118 8.903975 48 H 4.842219 7.580373 9.712755 3.489394 7.188133 11 12 13 14 15 11 C 0.000000 12 C 2.545827 0.000000 13 C 2.525068 2.529852 0.000000 14 C 1.531651 3.902833 3.080902 0.000000 15 C 1.507725 2.901651 3.874045 2.487046 0.000000 16 C 3.155732 3.092115 1.391412 3.839472 4.480414 17 C 3.565012 3.642718 1.393766 3.629643 4.919927 18 C 3.675776 4.427173 5.906557 4.279186 2.219739 19 C 4.431483 4.393610 2.446738 4.857887 5.814642 20 C 4.735190 4.803287 2.435135 4.685976 6.167020 21 C 4.902093 2.535283 3.618993 6.123429 5.429211 22 C 3.916050 4.579163 6.194214 4.752295 2.437157 23 C 5.061225 5.080175 2.790018 5.189300 6.518342 24 C 4.940423 5.536936 7.038945 5.331905 3.584665 25 C 5.646648 3.480455 4.222534 6.573744 6.157745 26 C 6.167067 6.687266 8.335296 6.594697 4.727528 27 C 5.213755 5.756576 7.038633 5.383235 4.116115 28 C 7.355661 7.803731 9.433227 7.669500 5.972954 29 C 6.573811 7.019848 8.305074 6.652015 5.500042 30 C 7.534399 7.952630 9.423952 7.698242 6.299838 31 C 8.913261 9.275534 10.725532 9.009114 7.715556 32 H 1.092994 2.824807 2.626022 2.152477 2.109000 33 H 2.802570 1.090994 3.463621 4.143354 2.580814 34 H 2.759222 1.088563 2.833604 4.233321 3.104990 35 H 2.162838 4.171535 3.551791 1.089515 2.740596 36 H 2.173439 4.244875 2.714425 1.091642 3.442832 37 H 2.164818 4.701554 4.020442 1.092140 2.716978 38 H 3.224067 2.417225 2.740509 3.772075 3.757144 39 H 3.754332 3.879365 2.126874 3.632198 4.951609 40 H 5.141096 5.074109 3.422014 5.636542 6.450408 41 H 5.619718 5.714083 3.420739 5.390112 7.028465 42 H 5.089180 2.874171 3.928373 6.399887 5.605406 43 H 4.950549 5.459958 7.196476 5.791756 3.496417 44 H 6.496752 4.463947 5.020168 7.290945 7.000508 45 H 6.353099 6.881157 8.608116 6.893300 4.856442 46 H 4.557456 5.138325 6.185088 4.631379 3.704665 47 H 8.295791 8.715349 10.420452 8.640385 6.870211 48 H 7.035169 7.437547 8.547596 6.986075 6.129630 16 17 18 19 20 16 C 0.000000 17 C 2.366240 0.000000 18 C 6.628503 6.822970 0.000000 19 C 1.381650 2.781082 7.985584 0.000000 20 C 2.749740 1.389402 8.153444 2.420753 0.000000 21 C 3.736464 4.310528 6.802351 4.494707 4.988382 22 C 6.648296 7.298985 1.365071 7.994794 8.557695 23 C 2.360533 2.382834 8.639302 1.384123 1.383066 24 C 7.900620 7.800612 1.474498 9.251710 9.167384 25 C 4.867047 4.342626 7.253088 5.534646 5.064683 26 C 9.114217 9.158381 2.509389 10.477577 10.520478 27 C 8.087679 7.571343 2.481293 9.393027 8.944712 28 C 10.304540 10.148419 3.777935 11.661821 11.524993 29 C 9.405385 8.736865 3.759518 10.694306 10.100967 30 C 10.439412 9.964118 4.269380 11.764662 11.339193 31 C 11.787723 11.184308 5.703643 13.099128 12.550568 32 H 2.731895 3.837817 4.309581 3.952562 4.797562 33 H 4.128808 4.489837 3.605696 5.458305 5.741869 34 H 2.887850 4.129961 4.748074 4.162377 5.119861 35 H 4.569492 3.849995 4.088691 5.592888 5.005483 36 H 3.391456 3.002082 5.344937 4.173173 3.848732 37 H 4.554614 4.627896 4.298033 5.514611 5.573682 38 H 4.021871 2.914398 4.930225 5.079731 4.232818 39 H 3.345373 1.082579 6.622976 3.863589 2.147192 40 H 2.150407 3.863338 8.630471 1.082310 3.406050 41 H 3.832689 2.164020 8.929228 3.394030 1.083077 42 H 3.669717 4.803021 7.064745 4.355129 5.361165 43 H 7.567525 8.338502 2.208177 8.902158 9.583399 44 H 5.752860 4.892546 7.967801 6.315323 5.520233 45 H 9.242321 9.552593 2.738776 10.605614 10.886814 46 H 7.318634 6.606356 2.665643 8.581434 7.970413 47 H 11.239060 11.180486 4.653022 12.603999 12.555015 48 H 9.739380 8.813801 4.626656 10.975643 10.147101 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046581 8.836932 0.000000 24 C 7.780531 2.537798 9.793633 0.000000 25 C 2.088641 7.682406 5.596509 7.929273 0.000000 26 C 8.848656 3.028618 11.093524 1.398900 9.073339 27 C 7.896657 3.766913 9.745972 1.398316 7.685260 28 C 9.869978 4.409662 12.195016 2.419408 9.880420 29 C 9.023519 4.948586 10.978478 2.418898 8.618291 30 C 9.952623 5.211593 12.147058 2.795068 9.676715 31 C 11.175348 6.622357 13.421308 4.229349 10.747027 32 H 4.942198 4.218159 4.817571 5.690645 6.035949 33 H 3.201978 3.834530 6.119973 4.612923 3.872287 34 H 2.647517 4.585079 5.105664 6.003248 4.137295 35 H 6.396324 4.855798 5.746799 4.889924 6.521353 36 H 6.154818 5.777787 4.338975 6.393330 6.578774 37 H 7.004351 4.627585 5.941660 5.361443 7.592500 38 H 3.701530 5.678052 5.130521 5.604535 3.168715 39 H 4.705640 7.289008 3.369158 7.430863 4.301068 40 H 4.995443 8.488592 2.159434 9.961133 6.273468 41 H 5.779883 9.434872 2.139227 9.848254 5.540172 42 H 1.080635 6.926553 5.144422 8.160174 3.147576 43 H 7.610304 1.079207 9.807594 2.942056 8.491103 44 H 3.132762 8.509855 6.183948 8.503751 1.080562 45 H 9.031662 2.733257 11.338070 2.159259 9.484080 46 H 7.264172 4.026273 8.837587 2.141370 6.940883 47 H 10.739587 5.071823 13.186875 3.402278 10.811563 48 H 9.323158 5.888694 11.128873 3.401797 8.684083 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383408 2.783199 0.000000 29 C 2.781937 1.384359 2.419400 0.000000 30 C 2.406572 2.407302 1.398154 1.397203 0.000000 31 C 3.717722 3.719614 2.452821 2.453878 1.434281 32 H 6.808527 6.135724 8.073608 7.512940 8.385548 33 H 5.715355 4.876846 6.801266 6.111253 6.975180 34 H 7.044704 6.432804 8.253587 7.736454 8.562693 35 H 6.212045 4.690411 7.152542 5.873420 7.011054 36 H 7.674720 6.366088 8.732431 7.602884 8.704913 37 H 6.501009 5.570031 7.601336 6.818654 7.743691 38 H 6.939867 5.223421 7.781878 6.292559 7.503717 39 H 8.818130 7.022688 9.700391 8.095608 9.382569 40 H 11.127696 10.211619 12.361030 11.540293 12.554116 41 H 11.225858 9.497936 12.158809 10.577370 11.867397 42 H 9.158248 8.441044 10.260781 9.624279 10.476382 43 H 2.919370 4.307769 4.253001 5.307599 5.288891 44 H 9.647526 8.109304 10.343146 8.919825 10.012565 45 H 1.083995 3.396700 2.130075 3.865833 3.383139 46 H 3.385451 1.082777 3.865890 2.146926 3.393154 47 H 2.145596 3.867001 1.083816 3.400728 2.153531 48 H 3.865832 2.146255 3.400738 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790592 0.000000 33 H 8.292618 3.274535 0.000000 34 H 9.925591 2.612021 1.778364 0.000000 35 H 8.257656 3.057097 4.236990 4.729422 0.000000 36 H 9.988326 2.501858 4.715158 4.538864 1.774130 37 H 9.058889 2.479493 4.852985 4.875086 1.772707 38 H 8.669329 4.038258 2.590212 3.468249 3.464076 39 H 10.533550 4.296558 4.529730 4.590410 3.534830 40 H 13.915519 4.479563 6.133064 4.638571 6.465301 41 H 13.016320 5.775463 6.598259 6.122185 5.566732 42 H 11.746110 4.901687 3.585871 2.547584 6.828764 43 H 6.628978 5.152940 4.678588 5.370303 5.910197 44 H 10.984627 6.968310 4.767657 5.189342 7.121337 45 H 4.580989 6.840311 5.934723 7.075429 6.670116 46 H 4.598008 5.564231 4.372798 5.916689 3.843298 47 H 2.671445 8.952518 7.697580 9.099194 8.168022 48 H 2.673001 8.039997 6.589544 8.252486 6.095516 36 37 38 39 40 36 H 0.000000 37 H 1.770503 0.000000 38 H 3.973665 4.807040 0.000000 39 H 3.136884 4.686544 2.431175 0.000000 40 H 4.982594 6.165409 6.055353 4.945805 0.000000 41 H 4.509651 6.275404 4.785753 2.500551 4.291374 42 H 6.422551 7.178526 4.529569 5.371273 4.635051 43 H 6.812841 5.587304 6.673536 8.349896 9.327448 44 H 7.262075 8.341028 3.693459 4.687928 7.088358 45 H 7.979762 6.701642 7.475908 9.324055 11.166382 46 H 5.540779 4.968219 4.297972 6.001305 9.453229 47 H 9.715140 8.509471 8.816880 10.758884 13.265039 48 H 7.851618 7.238703 6.365431 8.065917 11.880177 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479550 7.592992 0.000000 44 H 5.807506 4.162742 9.320763 0.000000 45 H 11.662267 9.217582 2.261964 10.140711 0.000000 46 H 8.478232 7.875753 4.774443 7.339374 4.286957 47 H 13.210000 11.082308 4.705458 11.281761 2.454530 48 H 10.520516 10.016049 6.327588 8.864200 4.949703 46 47 48 46 H 0.000000 47 H 4.949700 0.000000 48 H 2.480731 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748589 0.0628857 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428884042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000002 -0.000016 0.000007 Rot= 1.000000 -0.000005 -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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2133 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2256 2126. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 0.000000041 -0.000001959 -0.000003997 2 9 -0.000001187 -0.000000638 -0.000001689 3 9 -0.000000283 0.000000425 0.000000355 4 8 0.000002239 -0.000000637 -0.000001187 5 7 0.000000837 -0.000000258 0.000004313 6 7 0.000003609 0.000002439 -0.000002130 7 7 0.000000454 0.000001578 -0.000000587 8 7 -0.000000257 -0.000000422 -0.000000039 9 7 0.000001654 0.000001478 -0.000001141 10 6 -0.000001477 -0.000001084 0.000001683 11 6 -0.000000668 -0.000000365 0.000000345 12 6 -0.000000216 -0.000000618 0.000001208 13 6 0.000000022 0.000001627 -0.000005559 14 6 0.000001109 -0.000000738 -0.000002776 15 6 -0.000001450 -0.000001556 0.000004046 16 6 -0.000003268 -0.000002346 0.000004273 17 6 0.000000811 0.000001124 0.000002001 18 6 -0.000003200 -0.000002371 -0.000003273 19 6 0.000003573 -0.000000104 0.000003017 20 6 -0.000002308 0.000000322 0.000001250 21 6 0.000000983 -0.000004970 0.000002962 22 6 0.000001500 -0.000000402 0.000001627 23 6 0.000000778 0.000001164 -0.000004125 24 6 0.000000009 0.000000062 -0.000000961 25 6 -0.000002365 0.000002482 0.000003589 26 6 0.000001804 -0.000000082 0.000000885 27 6 -0.000000569 0.000000316 -0.000002237 28 6 0.000000485 -0.000000978 0.000001825 29 6 0.000000301 0.000001031 0.000000210 30 6 0.000000880 0.000001176 -0.000002823 31 6 -0.000003868 0.000000613 0.000002079 32 1 0.000001224 0.000000022 -0.000001971 33 1 -0.000000287 -0.000000519 0.000000692 34 1 0.000000283 -0.000001416 -0.000000302 35 1 -0.000000197 0.000001038 -0.000000989 36 1 0.000000491 0.000001179 -0.000000803 37 1 -0.000000586 0.000000724 -0.000001394 38 1 -0.000000969 0.000001258 0.000001325 39 1 0.000000121 0.000000802 0.000000464 40 1 -0.000000460 -0.000001049 -0.000000487 41 1 -0.000000523 0.000001380 0.000000106 42 1 0.000000227 -0.000000133 0.000001793 43 1 0.000000069 -0.000001764 -0.000001164 44 1 0.000000294 0.000000234 0.000002059 45 1 0.000000313 -0.000000207 -0.000001755 46 1 0.000000447 0.000000993 0.000000334 47 1 0.000000158 -0.000000335 -0.000000843 48 1 -0.000000576 0.000001484 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005559 RMS 0.000001720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004349 RMS 0.000000794 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.63D-09 DEPred=-1.29D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.33D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00177 0.00294 0.00343 0.00494 0.00713 Eigenvalues --- 0.00752 0.01008 0.01274 0.01502 0.01525 Eigenvalues --- 0.01814 0.01853 0.01944 0.02104 0.02120 Eigenvalues --- 0.02134 0.02172 0.02179 0.02207 0.02211 Eigenvalues --- 0.02211 0.02225 0.02235 0.02237 0.02241 Eigenvalues --- 0.02266 0.02273 0.02303 0.02311 0.02321 Eigenvalues --- 0.02465 0.02506 0.02531 0.02628 0.02984 Eigenvalues --- 0.03900 0.04808 0.04896 0.05241 0.05597 Eigenvalues --- 0.05626 0.05720 0.05873 0.06231 0.06594 Eigenvalues --- 0.07056 0.08188 0.08336 0.09398 0.12838 Eigenvalues --- 0.14732 0.15342 0.15925 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16034 0.16102 0.16168 0.16725 0.17176 Eigenvalues --- 0.17904 0.19124 0.20319 0.21962 0.22390 Eigenvalues --- 0.22793 0.23060 0.23550 0.24075 0.24236 Eigenvalues --- 0.24320 0.24638 0.24779 0.25006 0.25045 Eigenvalues --- 0.25098 0.25649 0.25897 0.26424 0.27070 Eigenvalues --- 0.27418 0.28033 0.28787 0.29567 0.31114 Eigenvalues --- 0.31671 0.32723 0.33228 0.34562 0.34661 Eigenvalues --- 0.34737 0.34848 0.34904 0.35046 0.35273 Eigenvalues --- 0.35435 0.35515 0.35529 0.35622 0.35635 Eigenvalues --- 0.35710 0.35717 0.35878 0.36088 0.36154 Eigenvalues --- 0.36358 0.40825 0.42157 0.42858 0.43068 Eigenvalues --- 0.43323 0.43837 0.45219 0.45880 0.46746 Eigenvalues --- 0.46984 0.47125 0.47591 0.48037 0.48203 Eigenvalues --- 0.48893 0.48991 0.50109 0.51029 0.52269 Eigenvalues --- 0.53312 0.53675 0.55388 0.56286 0.61155 Eigenvalues --- 0.64396 0.68696 1.31476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.64184966D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.19677 -1.19677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020897 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30366 -0.00000 -0.00001 -0.00000 -0.00001 3.30365 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56170 -0.00000 0.00000 -0.00000 -0.00000 2.56170 R4 2.53379 0.00000 0.00001 -0.00000 0.00000 2.53379 R5 2.65911 0.00000 0.00001 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00001 2.55691 R8 2.74315 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44411 0.00000 -0.00001 0.00001 -0.00000 2.44411 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49453 0.00000 -0.00000 0.00001 0.00000 2.49454 R14 2.55735 -0.00000 -0.00001 0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 -0.00000 2.18672 R16 2.94756 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00001 0.00001 -0.00000 2.92108 R18 2.90047 0.00000 -0.00000 0.00001 0.00001 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05709 -0.00000 0.00001 -0.00000 0.00000 2.05709 R24 2.62939 0.00000 -0.00000 0.00001 0.00000 2.62939 R25 2.63384 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R28 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R29 2.61094 -0.00000 0.00001 -0.00000 0.00000 2.61094 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57961 0.00000 0.00000 0.00000 0.00000 2.57961 R33 2.78640 0.00000 0.00000 0.00000 0.00000 2.78640 R34 2.61561 0.00000 -0.00001 0.00000 -0.00000 2.61561 R35 2.04527 0.00000 -0.00000 0.00000 -0.00000 2.04527 R36 2.61362 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 R39 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 R40 2.64354 0.00000 -0.00000 0.00000 0.00000 2.64354 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00001 0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00001 -0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04812 R49 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 2.04828 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71040 -0.00000 0.00001 -0.00001 -0.00000 2.71040 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88079 -0.00000 0.00002 -0.00002 0.00000 1.88079 A3 2.10073 0.00000 -0.00001 0.00001 -0.00000 2.10072 A4 1.90648 -0.00000 -0.00000 0.00000 -0.00000 1.90648 A5 2.27545 -0.00000 0.00002 -0.00001 0.00001 2.27546 A6 1.95870 -0.00000 0.00000 -0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00001 1.79333 A9 1.87224 -0.00000 0.00000 -0.00001 -0.00001 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90349 A11 1.92965 -0.00000 -0.00001 0.00000 -0.00001 1.92964 A12 1.92200 -0.00000 0.00001 -0.00001 0.00000 1.92200 A13 1.90869 0.00000 0.00000 0.00001 0.00001 1.90870 A14 1.92705 -0.00000 -0.00002 0.00001 -0.00000 1.92705 A15 1.94163 0.00000 -0.00001 0.00000 -0.00001 1.94162 A16 1.97112 0.00000 0.00001 -0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00001 -0.00000 0.00001 1.85513 A18 1.91676 -0.00000 0.00001 -0.00001 0.00000 1.91677 A19 1.90320 0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87271 0.00000 -0.00002 0.00001 -0.00001 1.87270 A21 1.94792 0.00000 -0.00000 0.00001 0.00001 1.94793 A22 1.89282 -0.00000 -0.00001 0.00000 -0.00001 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 0.00000 1.87598 A24 1.89548 0.00000 0.00000 0.00000 0.00001 1.89548 A25 1.94215 -0.00000 -0.00000 -0.00001 -0.00001 1.94214 A26 1.90867 0.00000 0.00001 -0.00001 0.00000 1.90867 A27 2.14194 0.00000 -0.00001 0.00001 -0.00000 2.14193 A28 2.11084 -0.00000 0.00001 -0.00001 0.00000 2.11084 A29 2.03039 -0.00000 0.00001 -0.00000 0.00000 2.03039 A30 1.92094 0.00000 -0.00001 0.00001 -0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00001 -0.00000 0.00000 1.92097 A33 1.89991 0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00001 0.00000 -0.00001 2.11112 A38 2.18890 -0.00000 0.00001 -0.00000 0.00001 2.18891 A39 2.07779 0.00000 0.00000 0.00000 0.00001 2.07780 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16155 -0.00000 -0.00000 0.00000 -0.00000 2.16154 A42 2.13067 0.00000 -0.00001 0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00001 -0.00000 -0.00001 2.05659 A44 2.09589 0.00000 0.00001 -0.00000 0.00001 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 -0.00000 1.99961 A46 2.07313 0.00000 -0.00001 0.00000 -0.00000 2.07313 A47 2.21042 -0.00000 0.00001 -0.00001 0.00001 2.21043 A48 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04525 A49 2.11324 0.00000 -0.00001 0.00001 -0.00000 2.11323 A50 2.12469 -0.00000 0.00001 -0.00001 0.00001 2.12470 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14369 0.00000 0.00002 -0.00000 0.00001 2.14370 A56 2.21046 -0.00000 -0.00002 0.00001 -0.00001 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A59 2.24873 0.00000 -0.00000 0.00000 0.00000 2.24874 A60 2.06889 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 A61 2.08423 0.00000 -0.00001 0.00000 -0.00000 2.08422 A62 2.13007 0.00000 0.00001 -0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07485 0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00072 -0.00000 0.00000 -0.00001 -0.00001 2.00071 A67 2.12542 -0.00000 0.00001 -0.00000 0.00000 2.12542 A68 2.15704 0.00000 -0.00001 0.00001 0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09975 0.00000 0.00001 -0.00000 0.00001 2.09975 A71 2.07477 -0.00000 -0.00001 -0.00000 -0.00001 2.07476 A72 2.10744 -0.00000 -0.00000 0.00000 -0.00000 2.10744 A73 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00001 -0.00000 0.00000 2.09103 A76 2.10047 0.00000 -0.00001 0.00000 -0.00000 2.10047 A77 2.09168 0.00000 -0.00000 0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00001 -0.00000 0.00000 2.09209 A79 2.10002 -0.00000 -0.00001 0.00000 -0.00000 2.10001 A80 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 A81 2.09232 0.00000 -0.00001 0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00001 -0.00000 0.00000 2.09411 A83 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09676 A84 3.14051 0.00000 -0.00001 0.00001 -0.00000 3.14050 A85 3.14106 0.00000 -0.00000 0.00002 0.00001 3.14107 D1 0.00638 0.00000 -0.00003 0.00007 0.00004 0.00642 D2 3.12366 0.00000 -0.00002 0.00005 0.00002 3.12369 D3 -0.00470 -0.00000 0.00005 -0.00009 -0.00004 -0.00473 D4 3.13125 -0.00000 0.00004 -0.00002 0.00002 3.13127 D5 -2.80328 0.00000 0.00011 -0.00004 0.00007 -2.80321 D6 -0.72199 -0.00000 0.00013 -0.00006 0.00007 -0.72192 D7 1.40001 -0.00000 0.00010 -0.00004 0.00006 1.40007 D8 3.11155 -0.00000 -0.00002 0.00002 -0.00000 3.11154 D9 0.00128 -0.00000 -0.00002 0.00002 0.00000 0.00128 D10 -0.98772 -0.00000 -0.00003 0.00001 -0.00002 -0.98775 D11 1.09960 0.00000 -0.00004 0.00002 -0.00002 1.09958 D12 -3.12183 0.00000 -0.00003 0.00001 -0.00002 -3.12185 D13 2.11504 -0.00000 -0.00004 0.00001 -0.00003 2.11501 D14 -2.08083 -0.00000 -0.00004 0.00002 -0.00002 -2.08085 D15 -0.01907 -0.00000 -0.00003 0.00001 -0.00002 -0.01909 D16 -0.00585 0.00000 0.00002 -0.00001 0.00001 -0.00584 D17 3.14084 0.00000 0.00002 -0.00001 0.00001 3.14086 D18 -3.11196 0.00000 0.00002 -0.00001 0.00001 -3.11195 D19 0.03473 0.00000 0.00002 -0.00001 0.00002 0.03475 D20 -0.00616 -0.00000 0.00000 -0.00003 -0.00002 -0.00618 D21 -3.12217 -0.00000 -0.00000 -0.00001 -0.00001 -3.12218 D22 0.00245 -0.00000 0.00003 -0.00004 -0.00001 0.00244 D23 -3.13350 -0.00000 -0.00001 0.00000 -0.00001 -3.13351 D24 0.00368 -0.00000 0.00001 -0.00002 -0.00001 0.00367 D25 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D26 0.00752 -0.00000 -0.00001 -0.00000 -0.00001 0.00751 D27 -3.13942 -0.00000 -0.00001 -0.00001 -0.00002 -3.13943 D28 -0.00707 0.00000 -0.00000 0.00002 0.00001 -0.00705 D29 3.13817 0.00000 0.00001 -0.00001 0.00000 3.13817 D30 -0.90065 0.00000 0.00005 -0.00002 0.00003 -0.90062 D31 1.26407 -0.00000 0.00006 -0.00002 0.00003 1.26410 D32 -2.97027 -0.00000 0.00005 -0.00002 0.00003 -2.97024 D33 -2.97001 0.00000 0.00003 -0.00000 0.00003 -2.96998 D34 -0.80529 -0.00000 0.00004 -0.00001 0.00003 -0.80525 D35 1.24356 0.00000 0.00003 -0.00000 0.00003 1.24359 D36 1.19267 0.00000 0.00004 -0.00002 0.00003 1.19270 D37 -2.92579 -0.00000 0.00005 -0.00003 0.00003 -2.92577 D38 -0.87695 0.00000 0.00004 -0.00002 0.00003 -0.87692 D39 1.17501 0.00000 -0.00005 0.00003 -0.00002 1.17499 D40 -0.91074 0.00000 -0.00004 0.00002 -0.00002 -0.91076 D41 -3.01256 0.00000 -0.00005 0.00003 -0.00002 -3.01258 D42 -3.05809 -0.00000 -0.00003 0.00001 -0.00003 -3.05812 D43 1.13934 -0.00000 -0.00002 -0.00000 -0.00003 1.13932 D44 -0.96247 -0.00000 -0.00003 0.00001 -0.00003 -0.96250 D45 -0.94857 0.00000 -0.00003 0.00002 -0.00001 -0.94858 D46 -3.03431 0.00000 -0.00002 0.00001 -0.00001 -3.03433 D47 1.14706 0.00000 -0.00003 0.00002 -0.00001 1.14704 D48 -3.08596 0.00000 -0.00004 0.00003 -0.00002 -3.08597 D49 0.06220 -0.00000 -0.00007 0.00004 -0.00003 0.06216 D50 1.13952 0.00000 -0.00005 0.00004 -0.00001 1.13951 D51 -1.99552 0.00000 -0.00007 0.00005 -0.00003 -1.99554 D52 -0.97793 0.00000 -0.00005 0.00004 -0.00002 -0.97795 D53 2.17022 0.00000 -0.00008 0.00004 -0.00004 2.17018 D54 1.12316 -0.00000 0.00000 0.00002 0.00002 1.12318 D55 -0.97883 0.00000 0.00001 0.00002 0.00003 -0.97880 D56 -3.06956 0.00000 0.00000 0.00003 0.00003 -3.06953 D57 -1.07207 -0.00000 -0.00001 0.00003 0.00002 -1.07205 D58 3.10913 0.00000 -0.00000 0.00003 0.00003 3.10915 D59 1.01840 0.00000 -0.00001 0.00003 0.00003 1.01843 D60 -3.11953 0.00000 0.00001 0.00002 0.00003 -3.11950 D61 1.06167 0.00000 0.00001 0.00002 0.00003 1.06170 D62 -1.02906 0.00000 0.00001 0.00002 0.00003 -1.02902 D63 1.94736 0.00000 0.00005 0.00001 0.00006 1.94742 D64 -1.22157 0.00000 0.00005 -0.00001 0.00004 -1.22153 D65 -2.15752 0.00000 0.00004 0.00001 0.00006 -2.15746 D66 0.95674 -0.00000 0.00005 -0.00001 0.00004 0.95678 D67 -0.09112 0.00000 0.00004 0.00001 0.00005 -0.09107 D68 3.02314 -0.00000 0.00004 -0.00001 0.00004 3.02318 D69 0.00174 0.00000 -0.00003 0.00001 -0.00001 0.00172 D70 -3.13939 -0.00000 -0.00002 0.00000 -0.00002 -3.13941 D71 3.13705 0.00000 -0.00000 0.00001 0.00000 3.13706 D72 -0.00407 0.00000 0.00001 -0.00001 0.00000 -0.00407 D73 3.13882 0.00000 0.00002 -0.00001 0.00002 3.13884 D74 0.00588 0.00000 0.00002 -0.00000 0.00002 0.00590 D75 0.00339 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D76 -3.12955 0.00000 -0.00000 0.00001 0.00000 -3.12955 D77 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 -0.00001 -0.00000 0.00236 D79 0.00167 0.00000 -0.00001 0.00001 -0.00000 0.00166 D80 -3.13969 0.00000 -0.00001 0.00001 -0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D84 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 -0.00006 0.00009 0.00004 0.00244 D86 -3.13298 0.00000 -0.00005 0.00002 -0.00003 -3.13301 D87 3.13783 0.00000 -0.00001 0.00004 0.00004 3.13786 D88 0.00245 -0.00000 -0.00000 -0.00003 -0.00003 0.00242 D89 -3.02342 -0.00000 -0.00030 -0.00008 -0.00038 -3.02380 D90 0.11907 -0.00000 -0.00030 -0.00008 -0.00038 0.11869 D91 0.12457 -0.00000 -0.00035 -0.00003 -0.00038 0.12419 D92 -3.01613 -0.00000 -0.00035 -0.00002 -0.00038 -3.01650 D93 3.14150 0.00000 -0.00000 0.00001 0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D95 -0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00032 D96 -3.14022 -0.00000 0.00000 -0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00001 -0.00001 -0.00000 3.14110 D98 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00001 -0.00001 -0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D101 -3.13504 -0.00000 -0.00002 -0.00000 -0.00002 -3.13506 D102 0.01489 -0.00000 -0.00004 -0.00000 -0.00004 0.01485 D103 0.00566 -0.00000 -0.00002 -0.00001 -0.00002 0.00564 D104 -3.12759 -0.00000 -0.00003 -0.00001 -0.00004 -3.12764 D105 3.13604 0.00000 0.00002 -0.00000 0.00002 3.13606 D106 -0.00400 0.00000 0.00002 0.00000 0.00002 -0.00398 D107 -0.00468 0.00000 0.00001 0.00001 0.00002 -0.00467 D108 3.13846 0.00000 0.00001 0.00001 0.00002 3.13848 D109 -0.00285 0.00000 0.00001 0.00000 0.00001 -0.00284 D110 -3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13052 0.00000 0.00003 0.00001 0.00003 3.13056 D112 -0.00710 0.00000 0.00001 0.00001 0.00002 -0.00708 D113 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D114 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D115 3.14093 -0.00000 -0.00000 -0.00000 -0.00001 3.14092 D116 0.00040 -0.00000 -0.00000 -0.00000 -0.00001 0.00039 D117 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13663 0.00000 0.00001 0.00000 0.00002 3.13664 D120 -0.00332 -0.00000 0.00001 0.00000 0.00001 -0.00332 D121 0.00198 -0.00000 -0.00000 -0.00000 -0.00001 0.00197 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00001 -3.14068 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001349 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-9.398472D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741695 -1.756030 2.566330 2 9 0 -3.543378 -1.064489 1.751934 3 9 0 -7.013239 -1.085016 -1.384308 4 8 0 -0.862919 0.247487 -1.285244 5 7 0 -2.102821 2.038677 0.692502 6 7 0 1.537929 -1.033604 0.245901 7 7 0 -1.813165 2.731588 -0.432996 8 7 0 -3.461454 3.752210 0.708919 9 7 0 8.616556 1.011533 -1.643845 10 6 0 -1.550193 -0.226250 -0.152424 11 6 0 -0.892493 -1.580477 0.255504 12 6 0 -1.404863 0.801790 0.992745 13 6 0 -3.031927 -0.458132 -0.478786 14 6 0 -0.804436 -2.536491 -0.937912 15 6 0 0.471507 -1.408366 0.874468 16 6 0 -3.957971 -0.864561 0.476877 17 6 0 -3.518082 -0.274883 -1.772097 18 6 0 2.642567 -0.990287 1.071823 19 6 0 -5.295666 -1.082433 0.208432 20 6 0 -4.853745 -0.481139 -2.094437 21 6 0 -3.089068 2.662143 1.353605 22 6 0 2.397818 -1.348028 2.366250 23 6 0 -5.720281 -0.881286 -1.093503 24 6 0 3.937097 -0.570111 0.504555 25 6 0 -2.655350 3.746405 -0.378071 26 6 0 5.120711 -0.636597 1.247229 27 6 0 3.989469 -0.091136 -0.808125 28 6 0 6.324566 -0.230437 0.699890 29 6 0 5.189309 0.316666 -1.365382 30 6 0 6.364436 0.250020 -0.612515 31 6 0 7.610627 0.671404 -1.184009 32 1 0 -1.541921 -2.019609 1.017108 33 1 0 -0.345676 1.026660 1.126248 34 1 0 -1.811861 0.414601 1.925165 35 1 0 -0.142227 -2.124538 -1.698711 36 1 0 -1.790206 -2.698083 -1.378172 37 1 0 -0.409406 -3.502408 -0.615850 38 1 0 -1.040415 1.204126 -1.362713 39 1 0 -2.815947 0.030242 -2.537527 40 1 0 -5.977894 -1.396832 0.987606 41 1 0 -5.224112 -0.337102 -3.101976 42 1 0 -3.493213 2.294297 2.285875 43 1 0 3.083699 -1.388819 3.198471 44 1 0 -2.683024 4.505174 -1.146912 45 1 0 5.108859 -1.016266 2.262491 46 1 0 3.072814 -0.043126 -1.382444 47 1 0 7.237217 -0.286197 1.281798 48 1 0 5.221674 0.688531 -2.382988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416256 0.000000 3 F 8.729078 4.677219 0.000000 4 O 4.628551 4.258004 6.293792 0.000000 5 N 5.099245 3.581513 6.179224 2.942312 0.000000 6 N 2.557396 5.299884 8.705327 3.122447 4.784708 7 N 5.971765 4.709327 6.520140 2.792856 1.353061 8 N 7.173363 4.929014 6.355748 4.797098 2.186858 9 N 9.348711 12.794732 15.771917 9.516974 11.019010 10 C 3.870994 2.881321 5.665677 1.407144 2.479756 11 C 2.835719 3.087513 6.355942 2.390865 3.841111 12 C 3.691385 2.938131 6.376857 2.406281 1.451612 13 C 5.019710 2.367565 4.130836 2.419270 2.910190 14 C 3.908881 4.111431 6.391814 2.806171 5.027545 15 C 1.748218 4.124015 7.824836 3.030990 4.306086 16 C 5.219903 1.355592 3.584310 3.731095 3.452081 17 C 6.257910 3.611497 3.608715 2.749507 3.664665 18 C 2.536380 6.223662 9.963742 4.401850 5.642447 19 C 6.516375 2.335216 2.342410 4.863023 4.491091 20 C 7.393039 4.105110 2.352099 4.136711 4.656616 21 C 5.972076 3.775295 6.077540 4.213054 1.341063 22 C 1.717335 5.979598 10.134291 5.148931 5.875964 23 C 7.477746 3.587336 1.340827 4.990476 4.980162 24 C 3.983455 7.599860 11.123974 5.187678 6.581923 25 C 7.105363 5.335749 6.583794 4.034624 2.089916 26 C 4.708390 8.689318 12.424122 6.557351 7.722967 27 C 4.970599 8.015305 11.062522 4.887533 6.626008 28 C 6.081075 9.958853 13.526686 7.471888 8.727531 29 C 6.287741 9.374703 12.282803 6.053154 7.770159 30 C 6.763468 10.270507 13.466261 7.258597 8.751960 31 C 8.193881 11.663829 14.730329 8.484747 9.987082 32 H 2.772087 2.336248 6.047775 3.301756 4.109703 33 H 3.316560 3.871652 7.430913 2.586493 2.073614 34 H 3.412239 2.283827 6.344746 3.351887 2.059548 35 H 4.371235 4.959686 6.956311 2.513336 5.185961 36 H 4.780908 3.942055 5.466452 3.089479 5.179026 37 H 3.808036 4.622946 7.074244 3.836076 5.939955 38 H 5.232190 4.594830 6.396504 0.976045 2.459490 39 H 6.472784 4.486320 4.493437 2.330177 3.869812 40 H 6.911893 2.573231 2.606750 5.833747 5.187099 41 H 8.350683 5.187910 2.590509 4.760490 5.457550 42 H 5.866706 3.401331 6.105783 4.884748 2.130110 43 H 2.453453 6.790862 11.092444 6.193302 6.702805 44 H 8.044846 6.337560 7.075122 4.632474 3.131085 45 H 4.439785 8.667422 12.658955 7.060144 7.987858 46 H 4.894994 7.391989 10.139725 3.947645 5.952017 47 H 6.782495 10.818872 14.519702 8.513914 9.643061 48 H 7.109277 9.848695 12.403061 6.198535 8.057901 6 7 8 9 10 6 N 0.000000 7 N 5.086001 0.000000 8 N 6.936298 2.249999 0.000000 9 N 7.606620 10.639728 12.606551 0.000000 10 C 3.216673 2.982730 4.496996 10.349841 0.000000 11 C 2.491208 4.462687 5.936556 10.037333 1.559777 12 C 3.547743 2.433838 3.607644 10.364576 1.545768 13 C 4.662609 3.414936 4.395693 11.798492 1.534867 14 C 3.024361 5.387497 7.022788 10.091675 2.551540 15 C 1.293367 4.905956 6.490541 8.862258 2.557181 16 C 5.503348 4.284897 4.649187 12.889372 2.569213 17 C 5.496474 3.706588 4.730340 12.203309 2.549175 18 C 1.379945 5.997531 7.738349 6.860807 4.434159 19 C 6.833872 5.204420 5.195054 14.190332 3.858993 20 C 6.829048 4.725158 5.264838 13.560239 3.840551 21 C 6.024505 2.196519 1.320052 12.195525 3.602648 22 C 2.309578 6.497032 7.942936 7.766665 4.815485 23 C 7.382331 5.362339 5.460797 14.471714 4.324851 24 C 2.457180 6.696696 8.571043 5.386515 5.537167 25 C 6.389164 1.319904 1.353287 11.667800 4.129682 26 C 3.741202 7.889642 9.654271 4.826549 6.828497 27 C 2.830065 6.463672 8.519917 4.829517 5.579969 28 C 4.874738 8.733825 10.565403 3.505539 7.920750 29 C 4.213316 7.465643 9.536319 3.508048 6.869273 30 C 5.067517 8.547722 10.514734 2.591445 7.942283 31 C 6.467561 9.675548 11.647554 1.157165 9.262320 32 H 3.324522 4.974962 6.090441 10.929920 2.141030 33 H 2.927058 2.737069 4.160632 9.380578 2.157695 34 H 4.017253 3.305957 3.916636 11.038389 2.189871 35 H 2.791877 5.289237 7.165900 9.303452 2.824335 36 H 4.060122 5.511370 6.982499 11.051358 2.769480 37 H 3.260326 6.392705 7.981196 10.143985 3.499910 38 H 3.773982 1.947987 4.079929 9.662981 1.941816 39 H 5.275934 3.568177 4.980877 11.509288 2.712312 40 H 7.561062 6.033815 5.737837 15.024071 4.719583 41 H 7.577506 5.308000 5.861089 13.982455 4.712731 42 H 6.367795 3.225840 2.147861 12.795885 4.009212 43 H 3.351604 7.358300 8.687178 7.734482 5.835496 44 H 7.101721 2.100462 2.148725 11.837777 4.965752 45 H 4.101033 8.320245 9.929865 5.628087 7.127336 46 H 2.447126 5.698533 7.840601 5.649222 4.787346 47 H 5.840683 9.693140 11.449825 3.485121 8.903885 48 H 4.842187 7.580601 9.713018 3.489396 7.188214 11 12 13 14 15 11 C 0.000000 12 C 2.545829 0.000000 13 C 2.525077 2.529850 0.000000 14 C 1.531652 3.902828 3.080923 0.000000 15 C 1.507725 2.901645 3.874053 2.487050 0.000000 16 C 3.155740 3.092119 1.391414 3.839500 4.480410 17 C 3.565033 3.642700 1.393765 3.629685 4.919950 18 C 3.675779 4.427130 5.906560 4.279207 2.219739 19 C 4.431500 4.393607 2.446739 4.857935 5.814647 20 C 4.735217 4.803267 2.435134 4.686035 6.167046 21 C 4.902101 2.535286 3.618983 6.123429 5.429208 22 C 3.916048 4.579151 6.194213 4.752301 2.437156 23 C 5.061247 5.080158 2.790015 5.189358 6.518356 24 C 4.940426 5.536875 7.038948 5.331932 3.584665 25 C 5.646659 3.480461 4.222569 6.573742 6.157739 26 C 6.167094 6.687065 8.335255 6.594831 4.727544 27 C 5.213732 5.756672 7.038690 5.383134 4.116099 28 C 7.355680 7.803546 9.433190 7.669612 5.972964 29 C 6.573792 7.019915 8.305123 6.651933 5.500028 30 C 7.534401 7.952566 9.423958 7.698263 6.299839 31 C 8.913261 9.275469 10.725537 9.009131 7.715556 32 H 1.092993 2.824831 2.626028 2.152476 2.108995 33 H 2.802565 1.090994 3.463624 4.143340 2.580801 34 H 2.759228 1.088563 2.833585 4.233327 3.104986 35 H 2.162836 4.171521 3.551829 1.089515 2.740589 36 H 2.173437 4.244861 2.714432 1.091642 3.442834 37 H 2.164821 4.701557 4.020450 1.092140 2.716996 38 H 3.224054 2.417205 2.740538 3.772049 3.757127 39 H 3.754346 3.879338 2.126869 3.632225 4.951632 40 H 5.141108 5.074108 3.422015 5.636586 6.450403 41 H 5.619749 5.714059 3.420738 5.390178 7.028499 42 H 5.089206 2.874190 3.928359 6.399908 5.605424 43 H 4.950544 5.459962 7.196477 5.791753 3.496415 44 H 6.496763 4.463953 5.020213 7.290941 7.000500 45 H 6.353154 6.880855 8.608049 6.893528 4.856479 46 H 4.557410 5.138579 6.185199 4.631150 3.704636 47 H 8.295820 8.715092 10.420390 8.640551 6.870226 48 H 7.035132 7.437700 8.547674 6.985915 6.129606 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.628489 6.822996 0.000000 19 C 1.381651 2.781085 7.985579 0.000000 20 C 2.749741 1.389402 8.153473 2.420754 0.000000 21 C 3.736480 4.310474 6.802299 4.494702 4.988316 22 C 6.648272 7.299002 1.365073 7.994774 8.557709 23 C 2.360532 2.382833 8.639313 1.384122 1.383065 24 C 7.900605 7.800641 1.474500 9.251706 9.167419 25 C 4.867110 4.342622 7.253024 5.534702 5.064679 26 C 9.114157 9.158379 2.509394 10.477536 10.520487 27 C 8.087720 7.571416 2.481295 9.393071 8.944782 28 C 10.304485 10.148420 3.777939 11.661784 11.525005 29 C 9.405421 8.736933 3.759519 10.694347 10.101036 30 C 10.439403 9.964151 4.269387 11.764665 11.339235 31 C 11.787713 11.184340 5.703649 13.099130 12.550609 32 H 2.731900 3.837831 4.309575 3.952575 4.797580 33 H 4.128810 4.489831 3.605639 5.458302 5.741860 34 H 2.887833 4.129930 4.748034 4.162352 5.119824 35 H 4.569533 3.850066 4.088699 5.592952 5.005573 36 H 3.391491 3.002105 5.344952 4.173234 3.848785 37 H 4.554624 4.627926 4.298085 5.514640 5.573727 38 H 4.021901 2.914429 4.930190 5.079764 4.232850 39 H 3.345373 1.082579 6.623010 3.863591 2.147198 40 H 2.150406 3.863341 8.630453 1.082310 3.406052 41 H 3.832691 2.164021 8.929271 3.394030 1.083077 42 H 3.669721 4.802961 7.064715 4.355101 5.361083 43 H 7.567498 8.338520 2.208179 8.902132 9.583411 44 H 5.752933 4.892558 7.967735 6.315394 5.520249 45 H 9.242231 9.552574 2.738789 10.605549 10.886811 46 H 7.318727 6.606471 2.665643 8.581521 7.970516 47 H 11.238978 11.180468 4.653025 12.603938 12.555012 48 H 9.739445 8.813892 4.626655 10.975709 10.147189 21 22 23 24 25 21 C 0.000000 22 C 6.871160 0.000000 23 C 5.046534 8.836926 0.000000 24 C 7.780446 2.537804 9.793649 0.000000 25 C 2.088644 7.682386 5.596532 7.929167 0.000000 26 C 8.848359 3.028611 11.093511 1.398902 9.073005 27 C 7.896791 3.766934 9.746026 1.398316 7.685394 28 C 9.869694 4.409662 12.195007 2.419410 9.880089 29 C 9.023617 4.948606 10.978531 2.418898 8.618385 30 C 9.952522 5.211608 12.147081 2.795073 9.676580 31 C 11.175240 6.622373 13.421331 4.229353 10.746880 32 H 4.942236 4.218146 4.817587 5.690641 6.035989 33 H 3.201983 3.834515 6.119962 4.612843 3.872284 34 H 2.647524 4.585064 5.105627 6.003192 4.137304 35 H 6.396313 4.855791 5.746881 4.889940 6.521338 36 H 6.154808 5.777793 4.339040 6.393350 6.578761 37 H 7.004358 4.627611 5.941702 5.361508 7.592502 38 H 3.701510 5.678037 5.130551 5.604484 3.168709 39 H 4.705572 7.289033 3.369160 7.430901 4.301036 40 H 4.995453 8.488556 2.159437 9.961117 6.273537 41 H 5.779800 9.434898 2.139225 9.848305 5.540147 42 H 1.080635 6.926560 5.144352 8.160113 3.147577 43 H 7.610313 1.079207 9.807583 2.942066 8.491104 44 H 3.132766 8.509833 6.183990 8.503639 1.080562 45 H 9.031211 2.733236 11.338042 2.159264 9.483593 46 H 7.264518 4.026301 8.837676 2.141369 6.941265 47 H 10.739182 5.071815 13.186847 3.402280 10.811102 48 H 9.323395 5.888718 11.128947 3.401796 8.684341 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383407 2.783198 0.000000 29 C 2.781933 1.384360 2.419397 0.000000 30 C 2.406572 2.407305 1.398154 1.397202 0.000000 31 C 3.717723 3.719615 2.452824 2.453878 1.434281 32 H 6.808549 6.135696 8.073623 7.512915 8.385545 33 H 5.715106 4.876961 6.801044 6.111331 6.975103 34 H 7.044513 6.432890 8.253413 7.736515 8.562636 35 H 6.212169 4.690286 7.152644 5.873317 7.011063 36 H 7.674843 6.365986 8.732534 7.602796 8.704925 37 H 6.501240 5.569906 7.601536 6.818558 7.743750 38 H 6.939707 5.223505 7.781726 6.292619 7.503661 39 H 8.818139 7.022767 9.700402 8.095683 9.382611 40 H 11.127640 10.211651 12.360978 11.540322 12.554107 41 H 11.225891 9.498017 12.158846 10.577453 11.867458 42 H 9.157980 8.441188 10.260527 9.624390 10.476305 43 H 2.919349 4.307808 4.252996 5.307638 5.288916 44 H 9.647176 8.109440 10.342794 8.919919 10.012415 45 H 1.083995 3.396702 2.130068 3.865830 3.383136 46 H 3.385449 1.082776 3.865888 2.146926 3.393154 47 H 2.145594 3.867001 1.083816 3.400726 2.153532 48 H 3.865828 2.146252 3.400737 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292541 3.274549 0.000000 34 H 9.925532 2.612052 1.778365 0.000000 35 H 8.257660 3.057095 4.236961 4.729417 0.000000 36 H 9.988333 2.501866 4.715135 4.538866 1.774130 37 H 9.058943 2.479482 4.852981 4.875099 1.772710 38 H 8.669271 4.038258 2.590191 3.468230 3.464050 39 H 10.533591 4.296563 4.529717 4.590375 3.534893 40 H 13.915509 4.479573 6.133059 4.638549 6.465359 41 H 13.016382 5.775484 6.598248 6.122145 5.566834 42 H 11.746026 4.901744 3.585893 2.547609 6.828773 43 H 6.629006 5.152922 4.678595 5.370302 5.910184 44 H 10.984463 6.968350 4.767653 5.189352 7.121322 45 H 4.580985 6.840363 5.934353 7.075135 6.670330 46 H 4.598007 5.564182 4.373105 5.916911 3.843019 47 H 2.671449 8.952544 7.697276 9.098948 8.168178 48 H 2.673002 8.039956 6.589723 8.252625 6.095328 36 37 38 39 40 36 H 0.000000 37 H 1.770504 0.000000 38 H 3.973620 4.807020 0.000000 39 H 3.136878 4.686566 2.431194 0.000000 40 H 4.982658 6.165433 6.055384 4.945807 0.000000 41 H 4.509705 6.275459 4.785785 2.500561 4.291375 42 H 6.422563 7.178555 4.529557 5.371205 4.635038 43 H 6.812839 5.587315 6.673536 8.349924 9.327403 44 H 7.262060 8.341028 3.693461 4.687910 7.088442 45 H 7.979977 6.702015 7.475682 9.324050 11.166300 46 H 5.540558 4.967913 4.298218 6.001425 9.453305 47 H 9.715297 8.509755 8.816672 10.758879 13.264962 48 H 7.851450 7.238495 6.365576 8.066013 11.880233 41 42 43 44 45 41 H 0.000000 42 H 6.240930 0.000000 43 H 10.479574 7.593019 0.000000 44 H 5.807499 4.162741 9.320762 0.000000 45 H 11.662293 9.217159 2.261886 10.140206 0.000000 46 H 8.478337 7.876091 4.774493 7.339767 4.286961 47 H 13.210026 11.081933 4.705435 11.281271 2.454519 48 H 10.520613 10.016287 6.327637 8.864474 4.949700 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748583 0.0628860 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416449773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000017 0.000004 Rot= 1.000000 -0.000009 -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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3497 3072. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1474 492. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 0.000000443 0.000001921 -0.000001632 2 9 -0.000000134 -0.000000421 -0.000001954 3 9 0.000001329 0.000000521 0.000000828 4 8 0.000002048 0.000000894 0.000000330 5 7 0.000002348 0.000000033 0.000001020 6 7 0.000003293 0.000002500 -0.000003375 7 7 0.000001893 0.000000013 0.000000355 8 7 -0.000000935 0.000001852 0.000002808 9 7 0.000002349 0.000002259 -0.000001430 10 6 -0.000001355 0.000000624 -0.000001040 11 6 -0.000000446 -0.000001558 0.000000150 12 6 -0.000000947 -0.000000247 0.000002570 13 6 0.000000738 0.000001159 -0.000001851 14 6 0.000000788 -0.000000272 -0.000002206 15 6 -0.000002260 -0.000004200 0.000002719 16 6 -0.000004047 -0.000002080 0.000002538 17 6 0.000000791 0.000000601 0.000001698 18 6 -0.000002863 0.000000680 -0.000001571 19 6 0.000005512 -0.000000049 0.000003743 20 6 -0.000001154 0.000000622 0.000000960 21 6 -0.000001363 -0.000003036 0.000002452 22 6 0.000001679 -0.000003829 -0.000000257 23 6 -0.000002498 0.000000771 -0.000004901 24 6 0.000000029 0.000000387 -0.000000419 25 6 -0.000002739 -0.000000925 0.000003438 26 6 0.000000675 -0.000001001 0.000001291 27 6 0.000000083 0.000000404 -0.000001399 28 6 0.000002072 -0.000000523 0.000001757 29 6 -0.000000469 0.000001406 -0.000001476 30 6 0.000000138 0.000001407 -0.000002176 31 6 -0.000004067 -0.000000647 0.000002317 32 1 0.000000277 0.000000156 -0.000001840 33 1 -0.000000218 -0.000000982 0.000000594 34 1 0.000000556 -0.000001045 -0.000000169 35 1 -0.000000168 0.000000726 -0.000001199 36 1 0.000000536 0.000000922 -0.000001001 37 1 -0.000000373 0.000000747 -0.000001349 38 1 -0.000001159 0.000000576 0.000000567 39 1 -0.000000512 0.000001014 0.000000144 40 1 -0.000000860 -0.000000973 -0.000000773 41 1 -0.000000457 0.000001401 0.000000027 42 1 0.000000804 -0.000001337 0.000001308 43 1 -0.000000005 -0.000002263 -0.000001141 44 1 0.000000580 -0.000000086 0.000002248 45 1 0.000000201 -0.000000322 -0.000002032 46 1 0.000000324 0.000001025 0.000000266 47 1 -0.000000127 -0.000000259 -0.000001052 48 1 -0.000000326 0.000001436 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004206 RMS 0.000000744 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.10D-09 DEPred=-9.40D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.06D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00296 0.00337 0.00498 0.00712 Eigenvalues --- 0.00731 0.01010 0.01296 0.01406 0.01534 Eigenvalues --- 0.01815 0.01895 0.01984 0.02102 0.02120 Eigenvalues --- 0.02172 0.02178 0.02206 0.02211 0.02212 Eigenvalues --- 0.02223 0.02236 0.02238 0.02241 0.02266 Eigenvalues --- 0.02273 0.02303 0.02311 0.02322 0.02389 Eigenvalues --- 0.02465 0.02517 0.02532 0.02935 0.03228 Eigenvalues --- 0.03917 0.04821 0.04934 0.05355 0.05600 Eigenvalues --- 0.05634 0.05712 0.05929 0.06314 0.06583 Eigenvalues --- 0.07035 0.08216 0.08336 0.09405 0.12870 Eigenvalues --- 0.14732 0.15283 0.15958 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16077 0.16095 0.16335 0.16659 0.17154 Eigenvalues --- 0.17957 0.19120 0.20871 0.21971 0.22364 Eigenvalues --- 0.22790 0.23060 0.23611 0.24058 0.24244 Eigenvalues --- 0.24494 0.24750 0.24832 0.25002 0.25036 Eigenvalues --- 0.25497 0.25551 0.26002 0.26597 0.27156 Eigenvalues --- 0.27668 0.28103 0.28754 0.29596 0.31017 Eigenvalues --- 0.31554 0.32785 0.33306 0.34563 0.34662 Eigenvalues --- 0.34737 0.34751 0.34915 0.35084 0.35234 Eigenvalues --- 0.35435 0.35516 0.35537 0.35622 0.35680 Eigenvalues --- 0.35709 0.35734 0.35863 0.36044 0.36178 Eigenvalues --- 0.36448 0.40861 0.42158 0.42641 0.42945 Eigenvalues --- 0.43354 0.43975 0.45075 0.45695 0.46516 Eigenvalues --- 0.46992 0.47095 0.47621 0.48054 0.48117 Eigenvalues --- 0.48682 0.49179 0.50129 0.50548 0.52545 Eigenvalues --- 0.53028 0.53522 0.56186 0.56474 0.61268 Eigenvalues --- 0.63957 0.68595 1.31785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.33471543D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76602 -0.76602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015532 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00001 -0.00000 -0.00001 3.30365 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56170 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53380 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00001 -0.00000 0.00000 2.55692 R8 2.74315 -0.00000 0.00000 -0.00000 -0.00000 2.74315 R9 2.53424 0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44411 0.00000 -0.00000 0.00000 0.00000 2.44411 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18672 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89441 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R24 2.62939 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61094 -0.00000 0.00000 -0.00000 -0.00000 2.61094 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57961 0.00000 0.00000 -0.00000 0.00000 2.57961 R33 2.78640 0.00000 0.00000 0.00000 0.00000 2.78640 R34 2.61561 0.00000 -0.00000 0.00000 0.00000 2.61561 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03941 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 0.00000 -0.00000 0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R49 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71040 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A3 2.10072 0.00000 -0.00000 0.00000 -0.00000 2.10072 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27546 -0.00000 0.00000 -0.00001 -0.00000 2.27545 A6 1.95870 -0.00000 0.00000 -0.00000 0.00000 1.95871 A7 1.79520 -0.00000 0.00000 -0.00001 -0.00000 1.79520 A8 1.79333 -0.00000 0.00000 -0.00001 -0.00000 1.79333 A9 1.87224 0.00000 -0.00001 0.00000 -0.00000 1.87223 A10 1.90349 0.00000 0.00000 0.00000 0.00000 1.90349 A11 1.92964 0.00000 -0.00000 0.00001 0.00000 1.92964 A12 1.92200 -0.00000 0.00000 -0.00001 -0.00000 1.92200 A13 1.90870 0.00000 0.00001 -0.00000 0.00000 1.90870 A14 1.92705 0.00000 -0.00000 0.00000 -0.00000 1.92705 A15 1.94162 0.00000 -0.00001 0.00001 0.00000 1.94162 A16 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A17 1.85513 -0.00000 0.00001 -0.00001 -0.00000 1.85513 A18 1.91677 -0.00000 0.00000 -0.00000 0.00000 1.91677 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 -0.00001 0.00000 -0.00000 1.87270 A21 1.94793 -0.00000 0.00001 -0.00000 0.00000 1.94793 A22 1.89282 0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89548 -0.00000 0.00001 -0.00000 0.00000 1.89549 A25 1.94214 0.00000 -0.00001 0.00000 -0.00001 1.94213 A26 1.90867 -0.00000 0.00000 -0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 -0.00000 0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 0.00000 -0.00000 1.93341 A32 1.92097 -0.00000 0.00000 -0.00000 -0.00000 1.92097 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001027 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-6.292042D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741693 -1.756102 2.566275 2 9 0 -3.543371 -1.064500 1.751923 3 9 0 -7.013264 -1.084939 -1.384284 4 8 0 -0.862922 0.247504 -1.285257 5 7 0 -2.102812 2.038658 0.692547 6 7 0 1.537925 -1.033573 0.245880 7 7 0 -1.813169 2.731592 -0.432943 8 7 0 -3.461443 3.752190 0.709020 9 7 0 8.616574 1.011520 -1.643834 10 6 0 -1.550193 -0.226251 -0.152440 11 6 0 -0.892494 -1.580486 0.255459 12 6 0 -1.404852 0.801764 0.992750 13 6 0 -3.031933 -0.458119 -0.478796 14 6 0 -0.804441 -2.536477 -0.937977 15 6 0 0.471508 -1.408389 0.874427 16 6 0 -3.957973 -0.864552 0.476873 17 6 0 -3.518100 -0.274844 -1.772097 18 6 0 2.642565 -0.990299 1.071800 19 6 0 -5.295672 -1.082402 0.208438 20 6 0 -4.853769 -0.481080 -2.094427 21 6 0 -3.089058 2.662101 1.353670 22 6 0 2.397826 -1.348141 2.366203 23 6 0 -5.720298 -0.881231 -1.093492 24 6 0 3.937099 -0.570104 0.504548 25 6 0 -2.655359 3.746404 -0.377985 26 6 0 5.120661 -0.636303 1.247333 27 6 0 3.989528 -0.091403 -0.808229 28 6 0 6.324520 -0.230150 0.700000 29 6 0 5.189372 0.316392 -1.365482 30 6 0 6.364447 0.250020 -0.612510 31 6 0 7.610642 0.671397 -1.183999 32 1 0 -1.541920 -2.019632 1.017054 33 1 0 -0.345664 1.026629 1.126255 34 1 0 -1.811846 0.414549 1.925162 35 1 0 -0.142211 -2.124525 -1.698758 36 1 0 -1.790209 -2.698033 -1.378254 37 1 0 -0.409443 -3.502411 -0.615926 38 1 0 -1.040404 1.204148 -1.362700 39 1 0 -2.815966 0.030281 -2.537529 40 1 0 -5.977898 -1.396805 0.987613 41 1 0 -5.224146 -0.337024 -3.101961 42 1 0 -3.493193 2.294240 2.285938 43 1 0 3.083716 -1.389021 3.198411 44 1 0 -2.683040 4.505190 -1.146809 45 1 0 5.108768 -1.015722 2.262687 46 1 0 3.072913 -0.043597 -1.382627 47 1 0 7.237129 -0.285686 1.281994 48 1 0 5.221779 0.688039 -2.383166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416249 0.000000 3 F 8.729073 4.677218 0.000000 4 O 4.628555 4.258007 6.293799 0.000000 5 N 5.099242 3.581491 6.179208 2.942324 0.000000 6 N 2.557394 5.299876 8.705337 3.122436 4.784671 7 N 5.971769 4.709305 6.520118 2.792867 1.353062 8 N 7.173356 4.928982 6.355719 4.797112 2.186857 9 N 9.348716 12.794736 15.771947 9.516992 11.019025 10 C 3.870994 2.881322 5.665679 1.407146 2.479759 11 C 2.835714 3.087523 6.355954 2.390863 3.841109 12 C 3.691383 2.938119 6.376850 2.406285 1.451612 13 C 5.019708 2.367566 4.130836 2.419275 2.910190 14 C 3.908874 4.111449 6.391841 2.806167 5.027548 15 C 1.748215 4.124017 7.824845 3.030992 4.306081 16 C 5.219896 1.355590 3.584310 3.731101 3.452067 17 C 6.257909 3.611497 3.608715 2.749514 3.664669 18 C 2.536380 6.223655 9.963751 4.401854 5.642431 19 C 6.516367 2.335214 2.342411 4.863029 4.491073 20 C 7.393038 4.105110 2.352098 4.136719 4.656615 21 C 5.972067 3.775256 6.077507 4.213063 1.341062 22 C 1.717335 5.979600 10.134300 5.148953 5.875991 23 C 7.477741 3.587336 1.340828 4.990482 4.980149 24 C 3.983456 7.599855 11.123991 5.187686 6.581907 25 C 7.105364 5.335716 6.583755 4.034635 2.089914 26 C 4.708388 8.689270 12.424122 6.557316 7.722808 27 C 4.970607 8.015352 11.062566 4.887605 6.626167 28 C 6.081075 9.958813 13.526691 7.471862 8.727398 29 C 6.287749 9.374747 12.282850 6.053218 7.770304 30 C 6.763473 10.270510 13.466287 7.258613 8.751964 31 C 8.193886 11.663832 14.730358 8.484764 9.987092 32 H 2.772079 2.336261 6.047783 3.301754 4.109699 33 H 3.316564 3.871642 7.430909 2.586500 2.073614 34 H 3.412229 2.283808 6.344734 3.351887 2.059547 35 H 4.371216 4.959712 6.956364 2.513350 5.185980 36 H 4.780906 3.942082 5.466481 3.089449 5.179013 37 H 3.808033 4.622946 7.074249 3.836080 5.939954 38 H 5.232187 4.594832 6.396517 0.976045 2.459503 39 H 6.472782 4.486319 4.493439 2.330183 3.869826 40 H 6.911886 2.573231 2.606748 5.833752 5.187076 41 H 8.350683 5.187910 2.590508 4.760500 5.457552 42 H 5.866695 3.401297 6.105758 4.884761 2.130112 43 H 2.453450 6.790871 11.092455 6.193339 6.702866 44 H 8.044847 6.337528 7.075081 4.632482 3.131082 45 H 4.439783 8.667339 12.658943 7.060080 7.987582 46 H 4.895006 7.392081 10.139790 3.947786 5.952332 47 H 6.782492 10.818806 14.519695 8.513865 9.642848 48 H 7.109287 9.848767 12.403124 6.198634 8.058152 6 7 8 9 10 6 N 0.000000 7 N 5.085971 0.000000 8 N 6.936260 2.250001 0.000000 9 N 7.606622 10.639758 12.606573 0.000000 10 C 3.216660 2.982730 4.496997 10.349854 0.000000 11 C 2.491213 4.462685 5.936552 10.037339 1.559776 12 C 3.547705 2.433837 3.607643 10.364581 1.545768 13 C 4.662607 3.414930 4.395690 11.798511 1.534869 14 C 3.024387 5.387499 7.022791 10.091681 2.551540 15 C 1.293369 4.905956 6.490534 8.862262 2.557182 16 C 5.503346 4.284881 4.649166 12.889386 2.569215 17 C 5.496479 3.706586 4.730344 12.203339 2.549178 18 C 1.379944 5.997525 7.738329 6.860811 4.434158 19 C 6.833874 5.204397 5.195023 14.190349 3.858995 20 C 6.829058 4.725149 5.264832 13.560273 3.840555 21 C 6.024464 2.196521 1.320052 12.195542 3.602645 22 C 2.309578 6.497070 7.942963 7.766673 4.815502 23 C 7.382338 5.362319 5.460775 14.471740 4.324852 24 C 2.457183 6.696691 8.571024 5.386517 5.537169 25 C 6.389132 1.319904 1.353286 11.667838 4.129679 26 C 3.741220 7.889489 9.654075 4.826549 6.828455 27 C 2.830051 6.463856 8.520107 4.829516 5.580032 28 C 4.874752 8.733697 10.565235 3.505540 7.920718 29 C 4.213307 7.465816 9.536502 3.508047 6.869329 30 C 5.067520 8.547739 10.514740 2.591444 7.942294 31 C 6.467563 9.675573 11.647569 1.157165 9.262332 32 H 3.324525 4.974957 6.090434 10.929922 2.141028 33 H 2.927012 2.737073 4.160631 9.380582 2.157698 34 H 4.017213 3.305957 3.916634 11.038389 2.189867 35 H 2.791891 5.289259 7.165925 9.303446 2.824351 36 H 4.060138 5.511350 6.982486 11.051355 2.769465 37 H 3.260386 6.392709 7.981192 10.144020 3.499908 38 H 3.773950 1.947999 4.079948 9.662989 1.941817 39 H 5.275938 3.568188 4.980896 11.509322 2.712312 40 H 7.561064 6.033789 5.737797 15.024085 4.719585 41 H 7.577521 5.307996 5.861089 13.982497 4.712735 42 H 6.367756 3.225844 2.147859 12.795895 4.009216 43 H 3.351604 7.358374 8.687245 7.734497 5.835525 44 H 7.101691 2.100459 2.148726 11.837822 4.965748 45 H 4.101067 8.319976 9.929521 5.628083 7.127262 46 H 2.447095 5.698892 7.840969 5.649219 4.787466 47 H 5.840702 9.692929 11.449550 3.485123 8.903829 48 H 4.842170 7.580895 9.713340 3.489396 7.188301 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525082 2.529851 0.000000 14 C 1.531653 3.902826 3.080932 0.000000 15 C 1.507726 2.901637 3.874057 2.487053 0.000000 16 C 3.155748 3.092113 1.391417 3.839518 4.480414 17 C 3.565037 3.642703 1.393764 3.629695 4.919957 18 C 3.675782 4.427113 5.906564 4.279220 2.219740 19 C 4.431510 4.393599 2.446739 4.857958 5.814652 20 C 4.735225 4.803267 2.435134 4.686053 6.167055 21 C 4.902092 2.535285 3.618973 6.123425 5.429198 22 C 3.916048 4.579173 6.194227 4.752290 2.437156 23 C 5.061256 5.080152 2.790014 5.189381 6.518363 24 C 4.940433 5.536858 7.038957 5.331951 3.584669 25 C 5.646654 3.480458 4.222557 6.573742 6.157736 26 C 6.167116 6.686940 8.335230 6.594928 4.727557 27 C 5.213726 5.756788 7.038745 5.383063 4.116096 28 C 7.355699 7.803444 9.433173 7.669693 5.972974 29 C 6.573788 7.020017 8.305176 6.651873 5.500027 30 C 7.534409 7.952565 9.423975 7.698276 6.299844 31 C 8.913267 9.275471 10.725555 9.009140 7.715559 32 H 1.092992 2.824828 2.626029 2.152476 2.108993 33 H 2.802563 1.090994 3.463627 4.143339 2.580795 34 H 2.759217 1.088563 2.833580 4.233318 3.104972 35 H 2.162838 4.171528 3.551860 1.089514 2.740581 36 H 2.173436 4.244848 2.714428 1.091642 3.442835 37 H 2.164821 4.701553 4.020444 1.092140 2.717013 38 H 3.224050 2.417205 2.740548 3.772047 3.757121 39 H 3.754344 3.879342 2.126866 3.632224 4.951636 40 H 5.141121 5.074099 3.422016 5.636613 6.450409 41 H 5.619758 5.714062 3.420739 5.390196 7.028510 42 H 5.089202 2.874193 3.928358 6.399910 5.605415 43 H 4.950542 5.460011 7.196499 5.791729 3.496414 44 H 6.496758 4.463950 5.020200 7.290941 7.000498 45 H 6.353193 6.880642 8.608000 6.893692 4.856504 46 H 4.557390 5.138816 6.185296 4.630987 3.704626 47 H 8.295845 8.714932 10.420353 8.640670 6.870241 48 H 7.035117 7.437875 8.547752 6.985800 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628488 6.823007 0.000000 19 C 1.381650 2.781085 7.985580 0.000000 20 C 2.749743 1.389403 8.153485 2.420755 0.000000 21 C 3.736451 4.310469 6.802278 4.494664 4.988303 22 C 6.648279 7.299019 1.365073 7.994779 8.557724 23 C 2.360532 2.382831 8.639321 1.384123 1.383064 24 C 7.900609 7.800659 1.474502 9.251713 9.167439 25 C 4.867083 4.342615 7.253016 5.534664 5.064661 26 C 9.114126 9.158373 2.509399 10.477514 10.520489 27 C 8.087770 7.571471 2.481297 9.393117 8.944834 28 C 10.304461 10.148420 3.777943 11.661768 11.525013 29 C 9.405468 8.736988 3.759523 10.694391 10.101089 30 C 10.439415 9.964178 4.269391 11.764680 11.339266 31 C 11.787726 11.184369 5.703652 13.099146 12.550642 32 H 2.731907 3.837830 4.309575 3.952583 4.797583 33 H 4.128806 4.489836 3.605618 5.458295 5.741863 34 H 2.887819 4.129926 4.748010 4.162337 5.119819 35 H 4.569567 3.850107 4.088697 5.592994 5.005621 36 H 3.391512 3.002093 5.344961 4.173263 3.848790 37 H 4.554622 4.627922 4.298125 5.514640 5.573727 38 H 4.021909 2.914447 4.930178 5.079773 4.232867 39 H 3.345374 1.082579 6.623021 3.863591 2.147200 40 H 2.150406 3.863341 8.630453 1.082310 3.406052 41 H 3.832693 2.164023 8.929288 3.394031 1.083077 42 H 3.669701 4.802964 7.064691 4.355072 5.361079 43 H 7.567511 8.338544 2.208182 8.902140 9.583431 44 H 5.752906 4.892549 7.967729 6.315356 5.520229 45 H 9.242174 9.552551 2.738798 10.605506 10.886800 46 H 7.318815 6.606558 2.665644 8.581598 7.970591 47 H 11.238933 11.180453 4.653029 12.603904 12.555007 48 H 9.739518 8.813967 4.626657 10.975775 10.147259 21 22 23 24 25 21 C 0.000000 22 C 6.871183 0.000000 23 C 5.046506 8.836935 0.000000 24 C 7.780426 2.537806 9.793663 0.000000 25 C 2.088644 7.682423 5.596499 7.929161 0.000000 26 C 8.848178 3.028599 11.093504 1.398903 9.072831 27 C 7.896959 3.766952 9.746072 1.398316 7.685597 28 C 9.869541 4.409655 12.195005 2.419411 9.879942 29 C 9.023776 4.948623 10.978578 2.418900 8.618581 30 C 9.952525 5.211615 12.147103 2.795075 9.676601 31 C 11.175251 6.622379 13.421356 4.229354 10.746911 32 H 4.942223 4.218140 4.817593 5.690645 6.035979 33 H 3.201983 3.834546 6.119958 4.612823 3.872286 34 H 2.647521 4.585077 5.105615 6.003169 4.137300 35 H 6.396328 4.855767 5.746927 4.889944 6.521362 36 H 6.154791 5.777786 4.339062 6.393362 6.578738 37 H 7.004346 4.627606 5.941703 5.361559 7.592501 38 H 3.701523 5.678056 5.130563 5.604473 3.168724 39 H 4.705580 7.289051 3.369160 7.430921 4.301045 40 H 4.995410 8.488559 2.159437 9.961122 6.273493 41 H 5.779792 9.434915 2.139223 9.848331 5.540135 42 H 1.080635 6.926578 5.144332 8.160089 3.147575 43 H 7.610374 1.079206 9.807596 2.942072 8.491182 44 H 3.132766 8.509873 6.183955 8.503636 1.080562 45 H 9.030894 2.733207 11.338019 2.159268 9.483283 46 H 7.264847 4.026326 8.837747 2.141368 6.941650 47 H 10.738935 5.071802 13.186831 3.402281 10.810856 48 H 9.323672 5.888738 11.129012 3.401797 8.684679 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783198 0.000000 29 C 2.781933 1.384360 2.419397 0.000000 30 C 2.406573 2.407305 1.398156 1.397201 0.000000 31 C 3.717722 3.719614 2.452824 2.453877 1.434280 32 H 6.808569 6.135686 8.073639 7.512908 8.385550 33 H 5.714955 4.877101 6.800922 6.111449 6.975100 34 H 7.044387 6.432989 8.253309 7.736603 8.562629 35 H 6.212253 4.690192 7.152713 5.873239 7.011063 36 H 7.674931 6.365910 8.732606 7.602728 8.704930 37 H 6.501412 5.569821 7.601685 6.818491 7.743794 38 H 6.939614 5.223610 7.781648 6.292712 7.503663 39 H 8.818138 7.022823 9.700407 8.095739 9.382642 40 H 11.127615 10.211694 12.360958 11.540365 12.554119 41 H 11.225905 9.498069 12.158865 10.577508 11.867496 42 H 9.157797 8.441343 10.260372 9.624536 10.476302 43 H 2.919321 4.307839 4.252982 5.307668 5.288930 44 H 9.647000 8.109653 10.342644 8.920130 10.012441 45 H 1.083995 3.396703 2.130063 3.865829 3.383134 46 H 3.385449 1.082775 3.865887 2.146925 3.393153 47 H 2.145594 3.867001 1.083816 3.400726 2.153533 48 H 3.865828 2.146252 3.400738 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292543 3.274548 0.000000 34 H 9.925529 2.612040 1.778365 0.000000 35 H 8.257656 3.057094 4.236964 4.729416 0.000000 36 H 9.988333 2.501875 4.715123 4.538853 1.774129 37 H 9.058981 2.479469 4.852986 4.875084 1.772712 38 H 8.669276 4.038255 2.590188 3.468230 3.464065 39 H 10.533624 4.296556 4.529725 4.590373 3.534925 40 H 13.915522 4.479585 6.133051 4.638534 6.465400 41 H 13.016423 5.775486 6.598253 6.122142 5.566884 42 H 11.746030 4.901737 3.585895 2.547612 6.828790 43 H 6.629019 5.152912 4.678658 5.370340 5.910147 44 H 10.984500 6.968340 4.767655 5.189348 7.121347 45 H 4.580981 6.840401 5.934097 7.074920 6.670478 46 H 4.598005 5.564159 4.373390 5.917113 3.842814 47 H 2.671449 8.952568 7.697089 9.098788 8.168285 48 H 2.673003 8.039938 6.589924 8.252779 6.095188 36 37 38 39 40 36 H 0.000000 37 H 1.770503 0.000000 38 H 3.973596 4.807024 0.000000 39 H 3.136845 4.686558 2.431215 0.000000 40 H 4.982695 6.165436 6.055392 4.945807 0.000000 41 H 4.509707 6.275461 4.785805 2.500565 4.291374 42 H 6.422558 7.178544 4.529573 5.371217 4.635000 43 H 6.812820 5.587285 6.673576 8.349951 9.327408 44 H 7.262034 8.341029 3.693473 4.687918 7.088399 45 H 7.980132 6.702290 7.475531 9.324034 11.166253 46 H 5.540398 4.967698 4.298446 6.001512 9.453379 47 H 9.715409 8.509964 8.816551 10.758872 13.264923 48 H 7.851325 7.238347 6.365741 8.066091 11.880298 41 42 43 44 45 41 H 0.000000 42 H 6.240930 0.000000 43 H 10.479597 7.593072 0.000000 44 H 5.807484 4.162740 9.320844 0.000000 45 H 11.662297 9.216839 2.261806 10.139892 0.000000 46 H 8.478407 7.876395 4.774536 7.340168 4.286963 47 H 13.210037 11.081684 4.705406 11.281017 2.454513 48 H 10.520682 10.016543 6.327677 8.864840 4.949699 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480725 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748597 0.0628857 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8410678620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000005 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2503 994. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000001946 -0.000003488 -0.000001423 2 9 0.000000244 -0.000000877 -0.000001155 3 9 0.000002053 0.000000528 0.000000922 4 8 0.000000499 0.000001744 0.000001314 5 7 0.000002554 -0.000002162 -0.000000430 6 7 0.000003013 -0.000000762 -0.000003778 7 7 0.000000181 -0.000000462 0.000002137 8 7 -0.000003128 -0.000000407 0.000001198 9 7 0.000001825 0.000002085 -0.000001093 10 6 -0.000000789 0.000001221 -0.000002093 11 6 -0.000000395 -0.000001123 -0.000000525 12 6 -0.000001583 -0.000000279 0.000002609 13 6 0.000001234 0.000001003 -0.000000014 14 6 0.000000640 0.000000316 -0.000001172 15 6 -0.000002374 0.000000759 0.000002427 16 6 -0.000003382 -0.000001229 0.000000731 17 6 0.000000817 0.000000267 0.000001320 18 6 -0.000001431 -0.000001398 -0.000001526 19 6 0.000004947 -0.000000228 0.000003004 20 6 -0.000000255 0.000000879 0.000000601 21 6 0.000000332 0.000000216 0.000003619 22 6 -0.000000169 0.000000564 -0.000000146 23 6 -0.000003769 0.000000426 -0.000003851 24 6 -0.000000018 0.000000240 -0.000000500 25 6 -0.000000280 0.000001181 0.000003142 26 6 0.000000140 -0.000001104 0.000000700 27 6 0.000000361 0.000000539 -0.000000524 28 6 0.000001980 -0.000000125 0.000000462 29 6 -0.000000588 0.000001446 -0.000001381 30 6 -0.000000097 0.000001070 -0.000001238 31 6 -0.000003221 -0.000000390 0.000001773 32 1 -0.000000121 -0.000000276 -0.000001461 33 1 -0.000000202 -0.000001050 0.000000282 34 1 0.000000789 -0.000000799 0.000000120 35 1 0.000000021 0.000000779 -0.000001329 36 1 0.000000420 0.000000759 -0.000001051 37 1 -0.000000025 0.000000564 -0.000001540 38 1 -0.000001397 -0.000000214 0.000000424 39 1 -0.000000558 0.000001307 -0.000000097 40 1 -0.000000789 -0.000000878 -0.000000786 41 1 -0.000000296 0.000001432 0.000000056 42 1 0.000001046 -0.000001996 0.000001222 43 1 -0.000000192 -0.000001657 -0.000000887 44 1 0.000000188 0.000000109 0.000002364 45 1 0.000000208 -0.000000563 -0.000001718 46 1 -0.000000038 0.000000872 0.000000025 47 1 -0.000000158 -0.000000248 -0.000001024 48 1 -0.000000186 0.000001409 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002958 RMS 0.000000639 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= -5.42D-10 DEPred=-6.29D-10 R= 8.61D-01 Trust test= 8.61D-01 RLast= 6.66D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00303 0.00330 0.00500 0.00697 Eigenvalues --- 0.00716 0.01006 0.01279 0.01354 0.01539 Eigenvalues --- 0.01815 0.01897 0.01954 0.02099 0.02121 Eigenvalues --- 0.02172 0.02178 0.02207 0.02211 0.02221 Eigenvalues --- 0.02226 0.02236 0.02241 0.02242 0.02267 Eigenvalues --- 0.02273 0.02305 0.02312 0.02323 0.02427 Eigenvalues --- 0.02510 0.02518 0.02546 0.02928 0.03890 Eigenvalues --- 0.04518 0.04884 0.04936 0.05353 0.05600 Eigenvalues --- 0.05655 0.05695 0.05933 0.06370 0.06603 Eigenvalues --- 0.07075 0.08235 0.08332 0.09408 0.12855 Eigenvalues --- 0.14797 0.15355 0.15961 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16083 0.16113 0.16415 0.16603 0.17174 Eigenvalues --- 0.18111 0.19252 0.21136 0.22000 0.22273 Eigenvalues --- 0.22762 0.22964 0.23564 0.24039 0.24200 Eigenvalues --- 0.24458 0.24759 0.24824 0.24995 0.25035 Eigenvalues --- 0.25372 0.25718 0.25922 0.26631 0.27242 Eigenvalues --- 0.27996 0.28427 0.28698 0.29701 0.31178 Eigenvalues --- 0.31546 0.32822 0.33312 0.34564 0.34660 Eigenvalues --- 0.34687 0.34759 0.34939 0.35076 0.35229 Eigenvalues --- 0.35430 0.35517 0.35545 0.35622 0.35698 Eigenvalues --- 0.35701 0.35759 0.35837 0.35993 0.36215 Eigenvalues --- 0.36350 0.40693 0.42154 0.42793 0.42985 Eigenvalues --- 0.43431 0.43900 0.44957 0.45666 0.46435 Eigenvalues --- 0.47082 0.47115 0.47639 0.47992 0.48104 Eigenvalues --- 0.48489 0.49351 0.49981 0.50304 0.52441 Eigenvalues --- 0.52948 0.53757 0.56135 0.57265 0.61333 Eigenvalues --- 0.63777 0.67254 1.31090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.43060547D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10993 -0.10993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00001 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55692 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74315 R9 2.53424 0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44411 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.306009D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756114 2.566254 2 9 0 -3.543362 -1.064444 1.751928 3 9 0 -7.013258 -1.084934 -1.384274 4 8 0 -0.862922 0.247541 -1.285264 5 7 0 -2.102835 2.038661 0.692567 6 7 0 1.537939 -1.033571 0.245866 7 7 0 -1.813250 2.731597 -0.432936 8 7 0 -3.461540 3.752137 0.709061 9 7 0 8.616613 1.011460 -1.643818 10 6 0 -1.550188 -0.226227 -0.152448 11 6 0 -0.892485 -1.580464 0.255441 12 6 0 -1.404844 0.801781 0.992749 13 6 0 -3.031928 -0.458096 -0.478799 14 6 0 -0.804424 -2.536448 -0.938001 15 6 0 0.471515 -1.408373 0.874414 16 6 0 -3.957968 -0.864515 0.476878 17 6 0 -3.518095 -0.274842 -1.772103 18 6 0 2.642575 -0.990301 1.071790 19 6 0 -5.295665 -1.082370 0.208446 20 6 0 -4.853765 -0.481083 -2.094430 21 6 0 -3.089084 2.662073 1.353715 22 6 0 2.397831 -1.348138 2.366193 23 6 0 -5.720292 -0.881218 -1.093488 24 6 0 3.937115 -0.570112 0.504545 25 6 0 -2.655480 3.746375 -0.377961 26 6 0 5.120664 -0.636272 1.247354 27 6 0 3.989563 -0.091461 -0.808251 28 6 0 6.324530 -0.230131 0.700026 29 6 0 5.189413 0.316321 -1.365499 30 6 0 6.364474 0.249987 -0.612504 31 6 0 7.610675 0.671349 -1.183985 32 1 0 -1.541914 -2.019616 1.017029 33 1 0 -0.345657 1.026665 1.126232 34 1 0 -1.811810 0.414553 1.925167 35 1 0 -0.142181 -2.124499 -1.698772 36 1 0 -1.790188 -2.697993 -1.378291 37 1 0 -0.409441 -3.502387 -0.615948 38 1 0 -1.040445 1.204176 -1.362718 39 1 0 -2.815964 0.030271 -2.537541 40 1 0 -5.977894 -1.396763 0.987622 41 1 0 -5.224142 -0.337043 -3.101966 42 1 0 -3.493175 2.294204 2.285998 43 1 0 3.083718 -1.389025 3.198403 44 1 0 -2.683211 4.505151 -1.146794 45 1 0 5.108756 -1.015648 2.262723 46 1 0 3.072957 -0.043684 -1.382666 47 1 0 7.237129 -0.285636 1.282038 48 1 0 5.221834 0.687928 -2.383198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416254 0.000000 3 F 8.729063 4.677217 0.000000 4 O 4.628568 4.258004 6.293800 0.000000 5 N 5.099256 3.581428 6.179188 2.942331 0.000000 6 N 2.557394 5.299886 8.705340 3.122458 4.784704 7 N 5.971806 4.709231 6.520049 2.792870 1.353062 8 N 7.173370 4.928866 6.355628 4.797118 2.186859 9 N 9.348712 12.794744 15.771972 9.517023 11.019093 10 C 3.871001 2.881319 5.665678 1.407147 2.479755 11 C 2.835714 3.087540 6.355948 2.390867 3.841105 12 C 3.691395 2.938096 6.376852 2.406285 1.451611 13 C 5.019709 2.367566 4.130835 2.419276 2.910173 14 C 3.908865 4.111483 6.391843 2.806173 5.027549 15 C 1.748212 4.124022 7.824839 3.031004 4.306088 16 C 5.219897 1.355589 3.584309 3.731102 3.452024 17 C 6.257904 3.611496 3.608715 2.749516 3.664676 18 C 2.536378 6.223657 9.963750 4.401871 5.642458 19 C 6.516362 2.335213 2.342411 4.863027 4.491032 20 C 7.393032 4.105111 2.352098 4.136721 4.656616 21 C 5.972064 3.775165 6.077482 4.213072 1.341061 22 C 1.717334 5.979597 10.134292 5.148965 5.876005 23 C 7.477734 3.587337 1.340827 4.990482 4.980129 24 C 3.983455 7.599860 11.123998 5.187709 6.581948 25 C 7.105394 5.335611 6.583650 4.034638 2.089912 26 C 4.708382 8.689263 12.424123 6.557331 7.722823 27 C 4.970610 8.015371 11.062588 4.887646 6.626250 28 C 6.081070 9.958809 13.526698 7.471882 8.727425 29 C 6.287751 9.374766 12.282876 6.053258 7.770391 30 C 6.763470 10.270516 13.466304 7.258642 8.752022 31 C 8.193881 11.663838 14.730379 8.484794 9.987156 32 H 2.772080 2.336284 6.047767 3.301755 4.109686 33 H 3.316605 3.871634 7.430908 2.586487 2.073615 34 H 3.412214 2.283794 6.344755 3.351887 2.059545 35 H 4.371201 4.959746 6.956386 2.513370 5.185997 36 H 4.780903 3.942128 5.466484 3.089440 5.179005 37 H 3.808019 4.622972 7.074235 3.836090 5.939951 38 H 5.232226 4.594807 6.396482 0.976046 2.459519 39 H 6.472779 4.486318 4.493438 2.330187 3.869855 40 H 6.911886 2.573236 2.606743 5.833753 5.187030 41 H 8.350674 5.187911 2.590511 4.760502 5.457564 42 H 5.866668 3.401215 6.105772 4.884770 2.130111 43 H 2.453449 6.790864 11.092444 6.193351 6.702878 44 H 8.044886 6.337416 7.074938 4.632480 3.131079 45 H 4.439774 8.667321 12.658934 7.060086 7.987568 46 H 4.895011 7.392112 10.139819 3.947841 5.952443 47 H 6.782485 10.818796 14.519698 8.513880 9.642861 48 H 7.109290 9.848794 12.403159 6.198682 8.058262 6 7 8 9 10 6 N 0.000000 7 N 5.086033 0.000000 8 N 6.936306 2.250005 0.000000 9 N 7.606622 10.639885 12.606710 0.000000 10 C 3.216673 2.982717 4.496981 10.349875 0.000000 11 C 2.491213 4.462683 5.936535 10.037340 1.559777 12 C 3.547720 2.433838 3.607642 10.364606 1.545769 13 C 4.662617 3.414883 4.395639 11.798533 1.534869 14 C 3.024375 5.387497 7.022776 10.091669 2.551545 15 C 1.293371 4.905983 6.490541 8.862263 2.557186 16 C 5.503356 4.284811 4.649067 12.889403 2.569215 17 C 5.496485 3.706554 4.730320 12.203367 2.549177 18 C 1.379944 5.997591 7.738379 6.860809 4.434166 19 C 6.833880 5.204319 5.194909 14.190366 3.858992 20 C 6.829063 4.725104 5.264788 13.560303 3.840555 21 C 6.024488 2.196522 1.320053 12.195617 3.602638 22 C 2.309579 6.497120 7.942992 7.766669 4.815505 23 C 7.382343 5.362252 5.460689 14.471764 4.324851 24 C 2.457184 6.696779 8.571100 5.386515 5.537182 25 C 6.389195 1.319905 1.353286 11.668001 4.129660 26 C 3.741223 7.889555 9.654125 4.826547 6.828459 27 C 2.830052 6.463989 8.520236 4.829514 5.580061 28 C 4.874755 8.733779 10.565307 3.505538 7.920727 29 C 4.213309 7.465957 9.536646 3.508045 6.869358 30 C 5.067521 8.547854 10.514854 2.591444 7.942312 31 C 6.467562 9.675694 11.647697 1.157166 9.262350 32 H 3.324525 4.974942 6.090397 10.929923 2.141025 33 H 2.927038 2.737084 4.160644 9.380602 2.157697 34 H 4.017204 3.305956 3.916630 11.038386 2.189869 35 H 2.791870 5.289280 7.165937 9.303426 2.824365 36 H 4.060124 5.511323 6.982452 11.051337 2.769462 37 H 3.260378 6.392710 7.981170 10.144013 3.499909 38 H 3.774006 1.948008 4.079960 9.663071 1.941815 39 H 5.275943 3.568187 4.980911 11.509356 2.712314 40 H 7.561074 6.033706 5.737665 15.024102 4.719586 41 H 7.577523 5.307962 5.861065 13.982530 4.712735 42 H 6.367758 3.225844 2.147859 12.795932 4.009213 43 H 3.351606 7.358427 8.687276 7.734492 5.835528 44 H 7.101764 2.100456 2.148726 11.838029 4.965722 45 H 4.101070 8.320012 9.929533 5.628081 7.127256 46 H 2.447095 5.699052 7.841125 5.649217 4.787508 47 H 5.840705 9.692997 11.449605 3.485121 8.903832 48 H 4.842171 7.581062 9.713518 3.489395 7.188338 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525081 2.529852 0.000000 14 C 1.531654 3.902828 3.080939 0.000000 15 C 1.507727 2.901638 3.874058 2.487051 0.000000 16 C 3.155757 3.092104 1.391418 3.839541 4.480417 17 C 3.565026 3.642713 1.393762 3.629683 4.919953 18 C 3.675781 4.427121 5.906569 4.279209 2.219739 19 C 4.431512 4.393591 2.446738 4.857975 5.814650 20 C 4.735216 4.803277 2.435134 4.686045 6.167050 21 C 4.902078 2.535281 3.618955 6.123418 5.429192 22 C 3.916048 4.579174 6.194227 4.752286 2.437155 23 C 5.061252 5.080154 2.790013 5.189385 6.518359 24 C 4.940435 5.536872 7.038968 5.331942 3.584671 25 C 5.646642 3.480456 4.222495 6.573730 6.157757 26 C 6.167119 6.686933 8.335233 6.594931 4.727559 27 C 5.213728 5.756831 7.038771 5.383039 4.116100 28 C 7.355702 7.803444 9.433181 7.669695 5.972976 29 C 6.573790 7.020059 8.305204 6.651852 5.500031 30 C 7.534410 7.952585 9.423993 7.698265 6.299845 31 C 8.913268 9.275493 10.725574 9.009127 7.715560 32 H 1.092991 2.824828 2.626021 2.152475 2.108994 33 H 2.802573 1.090994 3.463624 4.143344 2.580812 34 H 2.759209 1.088563 2.833594 4.233315 3.104949 35 H 2.162840 4.171536 3.551883 1.089514 2.740574 36 H 2.173435 4.244848 2.714432 1.091642 3.442833 37 H 2.164819 4.701552 4.020442 1.092139 2.717013 38 H 3.224058 2.417217 2.740523 3.772050 3.757153 39 H 3.754328 3.879360 2.126866 3.632199 4.951631 40 H 5.141130 5.074092 3.422017 5.636638 6.450413 41 H 5.619744 5.714075 3.420739 5.390179 7.028503 42 H 5.089185 2.874187 3.928360 6.399903 5.605391 43 H 4.950542 5.460011 7.196497 5.791724 3.496413 44 H 6.496743 4.463947 5.020124 7.290922 7.000524 45 H 6.353195 6.880615 8.607993 6.893705 4.856505 46 H 4.557391 5.138882 6.185332 4.630949 3.704630 47 H 8.295849 8.714922 10.420357 8.640678 6.870242 48 H 7.035120 7.437932 8.547789 6.985770 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366245 0.000000 18 C 6.628492 6.823010 0.000000 19 C 1.381648 2.781084 7.985580 0.000000 20 C 2.749745 1.389404 8.153488 2.420756 0.000000 21 C 3.736393 4.310482 6.802296 4.494607 4.988309 22 C 6.648276 7.299016 1.365074 7.994772 8.557721 23 C 2.360533 2.382831 8.639321 1.384125 1.383063 24 C 7.900618 7.800670 1.474503 9.251719 9.167451 25 C 4.866984 4.342571 7.253086 5.534549 5.064595 26 C 9.114126 9.158379 2.509400 10.477511 10.520496 27 C 8.087794 7.571497 2.481299 9.393137 8.944859 28 C 10.304465 10.148432 3.777944 11.661770 11.525026 29 C 9.405493 8.737019 3.759524 10.694414 10.101119 30 C 10.439429 9.964200 4.269390 11.764692 11.339288 31 C 11.787742 11.184395 5.703650 13.099161 12.550669 32 H 2.731910 3.837810 4.309575 3.952579 4.797564 33 H 4.128803 4.489836 3.605640 5.458291 5.741864 34 H 2.887827 4.129948 4.747990 4.162349 5.119845 35 H 4.569600 3.850118 4.088677 5.593023 5.005636 36 H 3.391543 3.002068 5.344950 4.173289 3.848773 37 H 4.554633 4.627901 4.298121 5.514643 5.573707 38 H 4.021882 2.914419 4.930233 5.079738 4.232836 39 H 3.345376 1.082579 6.623026 3.863590 2.147199 40 H 2.150407 3.863340 8.630456 1.082310 3.406051 41 H 3.832695 2.164024 8.929290 3.394033 1.083077 42 H 3.669667 4.802999 7.064680 4.355048 5.361117 43 H 7.567506 8.338541 2.208183 8.902131 9.583427 44 H 5.752793 4.892481 7.967816 6.315218 5.520130 45 H 9.242162 9.552548 2.738798 10.605493 10.886798 46 H 7.318850 6.606593 2.665645 8.581628 7.970624 47 H 11.238931 11.180463 4.653030 12.603901 12.555017 48 H 9.739552 8.814007 4.626658 10.975808 10.147299 21 22 23 24 25 21 C 0.000000 22 C 6.871182 0.000000 23 C 5.046481 8.836930 0.000000 24 C 7.780461 2.537805 9.793671 0.000000 25 C 2.088641 7.682473 5.596398 7.929261 0.000000 26 C 8.848184 3.028593 11.093506 1.398904 9.072908 27 C 7.897043 3.766954 9.746095 1.398317 7.685749 28 C 9.869563 4.409650 12.195013 2.419411 9.880042 29 C 9.023868 4.948624 10.978604 2.418900 8.618750 30 C 9.952584 5.211612 12.147121 2.795073 9.676741 31 C 11.175319 6.622374 13.421377 4.229351 10.747065 32 H 4.942196 4.218142 4.817580 5.690647 6.035949 33 H 3.201984 3.834569 6.119957 4.612843 3.872300 34 H 2.647515 4.585048 5.105637 6.003155 4.137296 35 H 6.396342 4.855753 5.746951 4.889925 6.521379 36 H 6.154778 5.777783 4.339067 6.393351 6.578698 37 H 7.004330 4.627606 5.941692 5.361557 7.592489 38 H 3.701539 5.678101 5.130528 5.604540 3.168732 39 H 4.705618 7.289052 3.369158 7.430936 4.301043 40 H 4.995338 8.488556 2.159436 9.961130 6.273366 41 H 5.779815 9.434911 2.139223 9.848343 5.540084 42 H 1.080634 6.926546 5.144345 8.160092 3.147572 43 H 7.610371 1.079206 9.807588 2.942071 8.491237 44 H 3.132764 8.509939 6.183824 8.503760 1.080562 45 H 9.030864 2.733197 11.338012 2.159268 9.483324 46 H 7.264961 4.026330 8.837778 2.141368 6.941828 47 H 10.738939 5.071795 13.186835 3.402282 10.810940 48 H 9.323793 5.888741 11.129047 3.401797 8.684881 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781935 1.384360 2.419400 0.000000 30 C 2.406572 2.407303 1.398157 1.397201 0.000000 31 C 3.717720 3.719612 2.452822 2.453875 1.434278 32 H 6.808571 6.135688 8.073641 7.512909 8.385550 33 H 5.714954 4.877147 6.800925 6.111490 6.975119 34 H 7.044350 6.433005 8.253279 7.736618 8.562621 35 H 6.212247 4.690157 7.152706 5.873207 7.011043 36 H 7.674932 6.365883 8.732604 7.602702 8.704914 37 H 6.501429 5.569797 7.601698 6.818470 7.743788 38 H 6.939669 5.223705 7.781710 6.292808 7.503741 39 H 8.818150 7.022852 9.700426 8.095774 9.382669 40 H 11.127614 10.211717 12.360961 11.540389 12.554132 41 H 11.225914 9.498094 12.158881 10.577539 11.867521 42 H 9.157767 8.441395 10.260356 9.624593 10.476325 43 H 2.919312 4.307843 4.252974 5.307670 5.288926 44 H 9.647106 8.109831 10.342777 8.920333 10.012617 45 H 1.083994 3.396704 2.130063 3.865831 3.383134 46 H 3.385450 1.082775 3.865888 2.146924 3.393151 47 H 2.145594 3.867001 1.083816 3.400728 2.153534 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292562 3.274566 0.000000 34 H 9.925523 2.612036 1.778365 0.000000 35 H 8.257636 3.057095 4.236966 4.729416 0.000000 36 H 9.988316 2.501878 4.715122 4.538859 1.774128 37 H 9.058974 2.479460 4.852996 4.875072 1.772713 38 H 8.669356 4.038255 2.590196 3.468241 3.464086 39 H 10.533655 4.296534 4.529729 4.590398 3.534924 40 H 13.915537 4.479590 6.133050 4.638546 6.465436 41 H 13.016452 5.775463 6.598255 6.122170 5.566892 42 H 11.746061 4.901708 3.585887 2.547602 6.828799 43 H 6.629013 5.152913 4.678681 5.370309 5.910132 44 H 10.984695 6.968304 4.767670 5.189342 7.121360 45 H 4.580978 6.840403 5.934077 7.074861 6.670482 46 H 4.598003 5.564160 4.373458 5.917152 3.842763 47 H 2.671447 8.952571 7.697081 9.098746 8.168284 48 H 2.673004 8.039940 6.589977 8.252811 6.095149 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807034 0.000000 39 H 3.136798 4.686528 2.431198 0.000000 40 H 4.982733 6.165448 6.055360 4.945806 0.000000 41 H 4.509676 6.275431 4.785776 2.500563 4.291373 42 H 6.422555 7.178522 4.529589 5.371270 4.634959 43 H 6.812818 5.587284 6.673623 8.349952 9.327401 44 H 7.261980 8.341013 3.693472 4.687893 7.088248 45 H 7.980144 6.702322 7.475569 9.324037 11.166241 46 H 5.540357 4.967653 4.298562 6.001549 9.453412 47 H 9.715414 8.509987 8.816605 10.758887 13.264921 48 H 7.851289 7.238313 6.365849 8.066135 11.880331 41 42 43 44 45 41 H 0.000000 42 H 6.240983 0.000000 43 H 10.479592 7.593035 0.000000 44 H 5.807397 4.162739 9.320918 0.000000 45 H 11.662297 9.216772 2.261789 10.139960 0.000000 46 H 8.478438 7.876479 4.774542 7.340368 4.286963 47 H 13.210050 11.081649 4.705396 11.281135 2.454513 48 H 10.520723 10.016631 6.327681 8.865079 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480724 4.294554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748628 0.0628853 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8411577642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1450 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000001057 -0.000001129 -0.000000185 2 9 0.000000304 -0.000001221 -0.000000245 3 9 0.000001682 0.000000601 0.000000655 4 8 0.000000167 0.000001266 0.000001811 5 7 0.000002868 -0.000001515 0.000000448 6 7 0.000001015 0.000000891 -0.000001975 7 7 -0.000001107 0.000000074 0.000003012 8 7 -0.000000133 -0.000000156 0.000002270 9 7 0.000000835 0.000001807 -0.000000540 10 6 -0.000000352 0.000000997 -0.000002003 11 6 -0.000000071 -0.000000748 -0.000001078 12 6 -0.000000842 -0.000000280 0.000002172 13 6 0.000000774 0.000000345 0.000000872 14 6 0.000000192 0.000000775 -0.000000927 15 6 -0.000000782 -0.000001439 -0.000000264 16 6 -0.000001808 -0.000000664 -0.000000916 17 6 0.000000395 0.000000376 0.000000738 18 6 -0.000000036 -0.000000856 -0.000000959 19 6 0.000002702 -0.000000302 0.000001384 20 6 0.000000161 0.000000924 0.000000370 21 6 -0.000001531 -0.000000666 0.000002309 22 6 -0.000000103 -0.000001136 -0.000001103 23 6 -0.000003121 -0.000000023 -0.000001821 24 6 -0.000000239 0.000000132 -0.000000714 25 6 -0.000000526 0.000000970 0.000001017 26 6 -0.000000348 -0.000000824 -0.000000150 27 6 0.000000214 0.000000358 0.000000278 28 6 0.000001385 0.000000206 -0.000000690 29 6 -0.000000416 0.000001251 -0.000000751 30 6 -0.000000087 0.000000746 -0.000000283 31 6 -0.000001472 0.000000168 0.000000672 32 1 -0.000000309 -0.000000412 -0.000001102 33 1 0.000000130 -0.000001099 0.000000348 34 1 0.000000789 -0.000000823 0.000000201 35 1 0.000000042 0.000000852 -0.000001220 36 1 0.000000141 0.000000660 -0.000001201 37 1 0.000000202 0.000000370 -0.000001683 38 1 -0.000001076 -0.000000305 0.000000634 39 1 -0.000000439 0.000001363 0.000000019 40 1 -0.000000402 -0.000000809 -0.000000637 41 1 -0.000000241 0.000001444 0.000000193 42 1 0.000000698 -0.000002212 0.000001519 43 1 -0.000000077 -0.000001707 -0.000000939 44 1 -0.000000055 0.000000456 0.000002587 45 1 0.000000242 -0.000000771 -0.000001349 46 1 -0.000000299 0.000000855 -0.000000071 47 1 -0.000000048 -0.000000251 -0.000000994 48 1 -0.000000077 0.000001460 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001849 RMS 0.000000405 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.08D-10 DEPred=-3.31D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.85D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00299 0.00336 0.00499 0.00592 Eigenvalues --- 0.00717 0.01005 0.01202 0.01369 0.01538 Eigenvalues --- 0.01813 0.01902 0.01945 0.02096 0.02120 Eigenvalues --- 0.02172 0.02178 0.02207 0.02211 0.02218 Eigenvalues --- 0.02226 0.02231 0.02237 0.02241 0.02266 Eigenvalues --- 0.02274 0.02304 0.02312 0.02323 0.02440 Eigenvalues --- 0.02523 0.02539 0.02552 0.02915 0.03923 Eigenvalues --- 0.04859 0.04889 0.05095 0.05410 0.05596 Eigenvalues --- 0.05697 0.05845 0.05924 0.06333 0.06618 Eigenvalues --- 0.07276 0.08251 0.08328 0.09404 0.12804 Eigenvalues --- 0.14714 0.15527 0.15887 0.15962 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16041 0.16139 0.16231 0.16471 0.17198 Eigenvalues --- 0.18019 0.19270 0.20596 0.21979 0.22336 Eigenvalues --- 0.22756 0.23320 0.23354 0.24013 0.24132 Eigenvalues --- 0.24277 0.24701 0.24829 0.25016 0.25049 Eigenvalues --- 0.25132 0.25836 0.25881 0.26690 0.27160 Eigenvalues --- 0.28027 0.28567 0.29113 0.29969 0.31188 Eigenvalues --- 0.31706 0.32647 0.33525 0.34564 0.34597 Eigenvalues --- 0.34675 0.34766 0.34948 0.35015 0.35338 Eigenvalues --- 0.35428 0.35519 0.35551 0.35622 0.35631 Eigenvalues --- 0.35708 0.35731 0.35854 0.35964 0.36216 Eigenvalues --- 0.36434 0.40505 0.42154 0.42830 0.43254 Eigenvalues --- 0.43460 0.44038 0.45004 0.45637 0.46421 Eigenvalues --- 0.47028 0.47172 0.47675 0.47947 0.48106 Eigenvalues --- 0.48402 0.49351 0.50052 0.50603 0.52147 Eigenvalues --- 0.53028 0.54005 0.56028 0.56539 0.61262 Eigenvalues --- 0.63318 0.65808 1.30106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.37879682D-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= 1.31742695D-03 Quartic linear search produced a step of 0.19734. Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 -0.00000 -0.00000 2.55692 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74315 R9 2.53424 0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89441 -0.00000 0.00000 -0.00000 -0.00000 2.89441 R20 2.84919 -0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61094 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 -0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55985 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88078 -0.00000 -0.00000 -0.00001 -0.00001 1.88077 A3 2.10073 0.00000 0.00000 0.00001 0.00001 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 -0.00000 0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90349 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92964 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92705 0.00000 0.00000 0.00001 0.00001 1.92706 A15 1.94162 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85513 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91677 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 -0.00000 0.00000 0.00000 1.87598 A24 1.89549 -0.00000 -0.00000 -0.00001 -0.00001 1.89548 A25 1.94214 0.00000 0.00000 0.00000 0.00000 1.94214 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 -0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93340 0.00000 -0.00000 0.00000 0.00000 1.93340 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18891 -0.00000 -0.00000 -0.00000 -0.00001 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 -0.00000 0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00001 -0.00001 2.12469 A51 2.06843 0.00000 -0.00000 0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 -0.00001 -0.00001 2.14370 A56 2.21045 0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 -0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24874 A60 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13008 -0.00000 -0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 -0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 0.00639 -0.00000 0.00001 -0.00001 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 0.00000 -0.00000 0.00000 -0.00000 -0.00470 D4 3.13132 0.00000 -0.00000 -0.00000 -0.00000 3.13132 D5 -2.80324 -0.00000 -0.00001 -0.00004 -0.00005 -2.80328 D6 -0.72196 -0.00000 -0.00001 -0.00004 -0.00005 -0.72201 D7 1.40004 -0.00000 -0.00001 -0.00003 -0.00004 1.39999 D8 3.11151 -0.00000 -0.00001 -0.00002 -0.00002 3.11149 D9 0.00128 0.00000 -0.00000 0.00001 0.00000 0.00129 D10 -0.98772 0.00000 0.00000 0.00000 0.00001 -0.98771 D11 1.09961 -0.00000 0.00000 -0.00000 0.00000 1.09961 D12 -3.12181 -0.00000 0.00000 -0.00000 0.00000 -3.12181 D13 2.11500 0.00000 -0.00000 -0.00003 -0.00003 2.11497 D14 -2.08086 -0.00000 -0.00000 -0.00003 -0.00003 -2.08089 D15 -0.01910 -0.00000 -0.00000 -0.00003 -0.00003 -0.01913 D16 -0.00585 -0.00000 0.00000 -0.00001 -0.00001 -0.00585 D17 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D18 -3.11191 0.00000 0.00001 0.00002 0.00002 -3.11189 D19 0.03480 0.00000 0.00001 0.00002 0.00003 0.03483 D20 -0.00617 0.00000 -0.00001 0.00001 0.00000 -0.00617 D21 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12217 D22 0.00245 -0.00000 0.00000 -0.00001 -0.00000 0.00245 D23 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00367 0.00000 -0.00000 0.00000 -0.00000 0.00367 D25 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D26 0.00751 0.00000 -0.00000 0.00001 0.00001 0.00752 D27 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 0.00000 -0.00001 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90061 0.00000 0.00000 -0.00000 -0.00000 -0.90061 D31 1.26411 -0.00000 0.00000 -0.00001 -0.00001 1.26411 D32 -2.97023 -0.00000 0.00000 -0.00000 -0.00000 -2.97023 D33 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96996 D34 -0.80524 0.00000 0.00000 -0.00000 0.00000 -0.80524 D35 1.24360 0.00000 0.00000 0.00000 0.00000 1.24361 D36 1.19271 -0.00000 0.00000 -0.00000 -0.00000 1.19271 D37 -2.92575 -0.00000 0.00000 -0.00001 -0.00001 -2.92576 D38 -0.87690 -0.00000 0.00000 -0.00001 -0.00000 -0.87691 D39 1.17502 -0.00000 0.00000 0.00001 0.00001 1.17503 D40 -0.91074 -0.00000 0.00000 0.00001 0.00002 -0.91072 D41 -3.01255 0.00000 0.00000 0.00001 0.00002 -3.01253 D42 -3.05809 0.00000 0.00000 0.00001 0.00001 -3.05808 D43 1.13934 0.00000 0.00001 0.00001 0.00001 1.13935 D44 -0.96248 0.00000 0.00000 0.00001 0.00002 -0.96246 D45 -0.94855 -0.00000 0.00000 0.00001 0.00001 -0.94854 D46 -3.03430 -0.00000 0.00000 0.00001 0.00001 -3.03429 D47 1.14707 -0.00000 0.00000 0.00001 0.00002 1.14708 D48 -3.08594 -0.00000 0.00000 0.00001 0.00001 -3.08593 D49 0.06219 0.00000 0.00001 0.00002 0.00002 0.06221 D50 1.13953 -0.00000 0.00000 0.00001 0.00001 1.13955 D51 -1.99552 -0.00000 0.00000 0.00002 0.00003 -1.99550 D52 -0.97792 -0.00000 0.00000 0.00001 0.00001 -0.97790 D53 2.17021 0.00000 0.00000 0.00002 0.00002 2.17024 D54 1.12323 0.00000 0.00000 -0.00000 0.00000 1.12323 D55 -0.97876 -0.00000 0.00000 -0.00000 -0.00000 -0.97876 D56 -3.06948 -0.00000 0.00000 -0.00000 0.00000 -3.06948 D57 -1.07201 0.00000 0.00000 0.00000 0.00000 -1.07201 D58 3.10919 0.00000 0.00000 -0.00000 0.00000 3.10919 D59 1.01847 0.00000 0.00000 -0.00000 0.00000 1.01847 D60 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D61 1.06175 -0.00000 0.00000 -0.00000 -0.00000 1.06174 D62 -1.02897 -0.00000 0.00000 -0.00000 -0.00000 -1.02898 D63 1.94743 -0.00000 0.00000 -0.00001 -0.00001 1.94743 D64 -1.22151 -0.00000 -0.00000 0.00000 -0.00000 -1.22151 D65 -2.15744 0.00000 0.00000 -0.00001 -0.00001 -2.15744 D66 0.95681 0.00000 -0.00000 0.00000 -0.00000 0.95680 D67 -0.09105 -0.00000 0.00000 -0.00001 -0.00000 -0.09105 D68 3.02320 0.00000 -0.00000 0.00000 -0.00000 3.02320 D69 0.00172 0.00000 0.00000 0.00001 0.00001 0.00173 D70 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13940 D71 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D72 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D73 3.13884 -0.00000 -0.00000 -0.00001 -0.00001 3.13883 D74 0.00591 -0.00000 -0.00000 -0.00001 -0.00001 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D79 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13306 0.00000 -0.00000 0.00001 0.00001 -3.13305 D87 3.13786 -0.00000 0.00000 -0.00001 -0.00000 3.13786 D88 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D89 -3.02413 -0.00000 -0.00001 0.00004 0.00003 -3.02410 D90 0.11835 -0.00000 -0.00001 0.00004 0.00003 0.11838 D91 0.12382 0.00000 -0.00001 0.00005 0.00004 0.12386 D92 -3.01688 0.00000 -0.00001 0.00005 0.00004 -3.01684 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 0.00000 0.00000 -3.13509 D102 0.01480 -0.00000 -0.00000 0.00000 0.00000 0.01480 D103 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D104 -3.12768 -0.00000 -0.00000 0.00000 0.00000 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00396 0.00000 0.00000 -0.00000 0.00000 -0.00396 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13058 D112 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D115 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.414527D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741706 -1.756093 2.566267 2 9 0 -3.543383 -1.064393 1.751934 3 9 0 -7.013237 -1.084952 -1.384310 4 8 0 -0.862912 0.247553 -1.285249 5 7 0 -2.102835 2.038669 0.692582 6 7 0 1.537939 -1.033570 0.245870 7 7 0 -1.813274 2.731606 -0.432926 8 7 0 -3.461586 3.752111 0.709070 9 7 0 8.616613 1.011439 -1.643834 10 6 0 -1.550184 -0.226214 -0.152437 11 6 0 -0.892484 -1.580453 0.255453 12 6 0 -1.404834 0.801794 0.992761 13 6 0 -3.031921 -0.458083 -0.478797 14 6 0 -0.804420 -2.536440 -0.937985 15 6 0 0.471516 -1.408365 0.874427 16 6 0 -3.957973 -0.864487 0.476877 17 6 0 -3.518072 -0.274856 -1.772110 18 6 0 2.642577 -0.990299 1.071791 19 6 0 -5.295664 -1.082351 0.208430 20 6 0 -4.853738 -0.481105 -2.094451 21 6 0 -3.089100 2.662058 1.353727 22 6 0 2.397836 -1.348123 2.366198 23 6 0 -5.720277 -0.881225 -1.093514 24 6 0 3.937117 -0.570116 0.504542 25 6 0 -2.655530 3.746364 -0.377955 26 6 0 5.120674 -0.636313 1.247337 27 6 0 3.989557 -0.091435 -0.808243 28 6 0 6.324540 -0.230176 0.700005 29 6 0 5.189406 0.316344 -1.365495 30 6 0 6.364474 0.249974 -0.612514 31 6 0 7.610675 0.671331 -1.183998 32 1 0 -1.541918 -2.019600 1.017040 33 1 0 -0.345646 1.026680 1.126229 34 1 0 -1.811786 0.414566 1.925184 35 1 0 -0.142172 -2.124496 -1.698755 36 1 0 -1.790181 -2.697985 -1.378279 37 1 0 -0.409440 -3.502378 -0.615925 38 1 0 -1.040471 1.204180 -1.362722 39 1 0 -2.815934 0.030243 -2.537547 40 1 0 -5.977907 -1.396731 0.987600 41 1 0 -5.224101 -0.337086 -3.101996 42 1 0 -3.493176 2.294181 2.286014 43 1 0 3.083722 -1.389004 3.198408 44 1 0 -2.683278 4.505134 -1.146793 45 1 0 5.108771 -1.015715 2.262696 46 1 0 3.072945 -0.043632 -1.382645 47 1 0 7.237146 -0.285708 1.282004 48 1 0 5.221821 0.687974 -2.383185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416285 0.000000 3 F 8.729068 4.677215 0.000000 4 O 4.628561 4.258005 6.293797 0.000000 5 N 5.099247 3.581396 6.179202 2.942332 0.000000 6 N 2.557396 5.299907 8.705328 3.122449 4.784709 7 N 5.971811 4.709194 6.520035 2.792877 1.353062 8 N 7.173364 4.928790 6.355599 4.797118 2.186861 9 N 9.348708 12.794757 15.771950 9.517011 11.019102 10 C 3.871000 2.881322 5.665677 1.407146 2.479753 11 C 2.835716 3.087562 6.355939 2.390867 3.841103 12 C 3.691387 2.938092 6.376868 2.406281 1.451610 13 C 5.019712 2.367566 4.130834 2.419274 2.910172 14 C 3.908866 4.111509 6.391826 2.806178 5.027549 15 C 1.748211 4.124045 7.824833 3.031000 4.306088 16 C 5.219913 1.355588 3.584307 3.731102 3.452011 17 C 6.257898 3.611495 3.608715 2.749513 3.664696 18 C 2.536378 6.223679 9.963741 4.401860 5.642462 19 C 6.516376 2.335212 2.342410 4.863025 4.491027 20 C 7.393029 4.105111 2.352099 4.136719 4.656638 21 C 5.972051 3.775100 6.077481 4.213068 1.341062 22 C 1.717333 5.979624 10.134291 5.148954 5.876001 23 C 7.477741 3.587339 1.340825 4.990480 4.980141 24 C 3.983454 7.599880 11.123986 5.187699 6.581955 25 C 7.105398 5.335550 6.583614 4.034642 2.089915 26 C 4.708381 8.689290 12.424116 6.557326 7.722847 27 C 4.970608 8.015381 11.062568 4.887628 6.626240 28 C 6.081069 9.958834 13.526688 7.471876 8.727448 29 C 6.287749 9.374775 12.282853 6.053241 7.770384 30 C 6.763467 10.270531 13.466286 7.258629 8.752030 31 C 8.193876 11.663852 14.730358 8.484781 9.987163 32 H 2.772089 2.336311 6.047758 3.301753 4.109677 33 H 3.316605 3.871642 7.430919 2.586470 2.073616 34 H 3.412194 2.283804 6.344792 3.351885 2.059545 35 H 4.371198 4.959769 6.956369 2.513378 5.186003 36 H 4.780905 3.942153 5.466463 3.089446 5.179006 37 H 3.808018 4.623000 7.074214 3.836094 5.939948 38 H 5.232239 4.594788 6.396446 0.976045 2.459525 39 H 6.472767 4.486319 4.493436 2.330186 3.869886 40 H 6.911912 2.573240 2.606736 5.833754 5.187021 41 H 8.350667 5.187912 2.590513 4.760498 5.457594 42 H 5.866641 3.401144 6.105787 4.884761 2.130108 43 H 2.453446 6.790890 11.092445 6.193338 6.702871 44 H 8.044893 6.337353 7.074887 4.632483 3.131081 45 H 4.439772 8.667354 12.658931 7.060083 7.987602 46 H 4.895008 7.392113 10.139794 3.947815 5.952414 47 H 6.782486 10.818826 14.519691 8.513877 9.642893 48 H 7.109288 9.848797 12.403131 6.198662 8.058245 6 7 8 9 10 6 N 0.000000 7 N 5.086054 0.000000 8 N 6.936321 2.250004 0.000000 9 N 7.606619 10.639916 12.606757 0.000000 10 C 3.216671 2.982715 4.496968 10.349869 0.000000 11 C 2.491211 4.462687 5.936522 10.037336 1.559777 12 C 3.547720 2.433841 3.607642 10.364602 1.545770 13 C 4.662612 3.414868 4.395609 11.798523 1.534868 14 C 3.024364 5.387502 7.022763 10.091656 2.551547 15 C 1.293373 4.905996 6.490543 8.862262 2.557186 16 C 5.503363 4.284783 4.649010 12.889403 2.569218 17 C 5.496466 3.706557 4.730318 12.203343 2.549174 18 C 1.379943 5.997613 7.738399 6.860807 4.434163 19 C 6.833880 5.204291 5.194854 14.190359 3.858992 20 C 6.829045 4.725103 5.264783 13.560276 3.840555 21 C 6.024492 2.196520 1.320054 12.195640 3.602626 22 C 2.309580 6.497133 7.943003 7.766665 4.815502 23 C 7.382335 5.362238 5.460659 14.471746 4.324852 24 C 2.457184 6.696806 8.571131 5.386512 5.537180 25 C 6.389218 1.319905 1.353286 11.668053 4.129652 26 C 3.741222 7.889601 9.654180 4.826545 6.828462 27 C 2.830053 6.463998 8.520247 4.829512 5.580051 28 C 4.874754 8.733825 10.565365 3.505536 7.920729 29 C 4.213309 7.465969 9.536665 3.508045 6.869348 30 C 5.067519 8.547883 10.514894 2.591443 7.942307 31 C 6.467559 9.675725 11.647741 1.157166 9.262345 32 H 3.324527 4.974937 6.090371 10.929922 2.141023 33 H 2.927038 2.737091 4.160658 9.380595 2.157693 34 H 4.017195 3.305958 3.916629 11.038371 2.189873 35 H 2.791856 5.289294 7.165936 9.303408 2.824370 36 H 4.060114 5.511323 6.982432 11.051321 2.769465 37 H 3.260367 6.392714 7.981154 10.144001 3.499910 38 H 3.774028 1.948018 4.079960 9.663097 1.941810 39 H 5.275918 3.568209 4.980932 11.509326 2.712313 40 H 7.561084 6.033675 5.737598 15.024105 4.719590 41 H 7.577498 5.307970 5.861076 13.982493 4.712733 42 H 6.367749 3.225841 2.147862 12.795941 4.009196 43 H 3.351606 7.358437 8.687286 7.734488 5.835523 44 H 7.101790 2.100456 2.148729 11.838095 4.965713 45 H 4.101067 8.320067 9.929600 5.628079 7.127262 46 H 2.447096 5.699039 7.841111 5.649217 4.787490 47 H 5.840704 9.693053 11.449677 3.485117 8.903838 48 H 4.842172 7.581062 9.713523 3.489395 7.188326 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525080 2.529859 0.000000 14 C 1.531653 3.902830 3.080938 0.000000 15 C 1.507727 2.901636 3.874058 2.487047 0.000000 16 C 3.155766 3.092110 1.391420 3.839552 4.480427 17 C 3.565011 3.642726 1.393762 3.629660 4.919940 18 C 3.675778 4.427119 5.906565 4.279198 2.219738 19 C 4.431513 4.393601 2.446737 4.857975 5.814654 20 C 4.735203 4.803295 2.435135 4.686021 6.167040 21 C 4.902064 2.535278 3.618936 6.123405 5.429186 22 C 3.916047 4.579167 6.194226 4.752280 2.437154 23 C 5.061247 5.080171 2.790015 5.189372 6.518357 24 C 4.940433 5.536871 7.038963 5.331931 3.584671 25 C 5.646637 3.480459 4.222466 6.573726 6.157768 26 C 6.167115 6.686944 8.335234 6.594912 4.727557 27 C 5.213727 5.756816 7.038758 5.383038 4.116102 28 C 7.355699 7.803454 9.433180 7.669676 5.972976 29 C 6.573789 7.020045 8.305190 6.651848 5.500032 30 C 7.534406 7.952582 9.423984 7.698252 6.299844 31 C 8.913263 9.275489 10.725564 9.009114 7.715558 32 H 1.092991 2.824826 2.626019 2.152476 2.108996 33 H 2.802574 1.090993 3.463626 4.143341 2.580814 34 H 2.759206 1.088562 2.833614 4.233315 3.104937 35 H 2.162841 4.171539 3.551884 1.089514 2.740569 36 H 2.173435 4.244852 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717007 38 H 3.224061 2.417225 2.740496 3.772050 3.757171 39 H 3.754311 3.879376 2.126867 3.632169 4.951614 40 H 5.141139 5.074104 3.422019 5.636646 6.450426 41 H 5.619727 5.714094 3.420740 5.390147 7.028487 42 H 5.089161 2.874177 3.928345 6.399881 5.605373 43 H 4.950541 5.460002 7.196496 5.791719 3.496411 44 H 6.496738 4.463949 5.020090 7.290917 7.000538 45 H 6.353190 6.880635 8.607997 6.893678 4.856501 46 H 4.557391 5.138852 6.185313 4.630958 3.704632 47 H 8.295846 8.714938 10.420359 8.640655 6.870242 48 H 7.035119 7.437912 8.547772 6.985774 6.129606 16 17 18 19 20 16 C 0.000000 17 C 2.366245 0.000000 18 C 6.628500 6.822992 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749746 1.389405 8.153472 2.420756 0.000000 21 C 3.736353 4.310492 6.802303 4.494577 4.988322 22 C 6.648289 7.299004 1.365074 7.994782 8.557712 23 C 2.360534 2.382830 8.639315 1.384127 1.383062 24 C 7.900625 7.800652 1.474503 9.251719 9.167433 25 C 4.866934 4.342563 7.253115 5.534496 5.064580 26 C 9.114138 9.158365 2.509400 10.477518 10.520482 27 C 8.087792 7.571471 2.481298 9.393129 8.944833 28 C 10.304475 10.148417 3.777944 11.661774 11.525010 29 C 9.405490 8.736992 3.759524 10.694404 10.101091 30 C 10.439431 9.964177 4.269389 11.764687 11.339264 31 C 11.787742 11.184371 5.703647 13.099154 12.550642 32 H 2.731920 3.837796 4.309577 3.952581 4.797551 33 H 4.128810 4.489838 3.605641 5.458300 5.741871 34 H 2.887852 4.129975 4.747976 4.162380 5.119879 35 H 4.569610 3.850098 4.088661 5.593023 5.005613 36 H 3.391554 3.002043 5.344939 4.173287 3.848745 37 H 4.554643 4.627878 4.298108 5.514642 5.573681 38 H 4.021856 2.914388 4.930257 5.079706 4.232803 39 H 3.345377 1.082579 6.623002 3.863589 2.147198 40 H 2.150408 3.863339 8.630470 1.082310 3.406049 41 H 3.832696 2.164025 8.929267 3.394034 1.083077 42 H 3.669632 4.803013 7.064673 4.355029 5.361139 43 H 7.567518 8.338529 2.208184 8.902141 9.583419 44 H 5.752738 4.892465 7.967850 6.315155 5.520103 45 H 9.242179 9.552537 2.738798 10.605504 10.886787 46 H 7.318841 6.606561 2.665642 8.581612 7.970593 47 H 11.238946 11.180449 4.653032 12.603909 12.555003 48 H 9.739544 8.813977 4.626658 10.975792 10.147266 21 22 23 24 25 21 C 0.000000 22 C 6.871181 0.000000 23 C 5.046478 8.836932 0.000000 24 C 7.780475 2.537804 9.793663 0.000000 25 C 2.088642 7.682492 5.596363 7.929300 0.000000 26 C 8.848219 3.028593 11.093502 1.398905 9.072970 27 C 7.897039 3.766951 9.746077 1.398317 7.685768 28 C 9.869599 4.409650 12.195007 2.419412 9.880107 29 C 9.023869 4.948621 10.978585 2.418900 8.618775 30 C 9.952604 5.211608 12.147106 2.795071 9.676788 31 C 11.175340 6.622370 13.421360 4.229348 10.747115 32 H 4.942171 4.218147 4.817575 5.690649 6.035933 33 H 3.201993 3.834568 6.119968 4.612842 3.872314 34 H 2.647511 4.585028 5.105675 6.003142 4.137297 35 H 6.396337 4.855743 5.746938 4.889909 6.521386 36 H 6.154763 5.777778 4.339051 6.393339 6.578686 37 H 7.004312 4.627599 5.941677 5.361545 7.592484 38 H 3.701539 5.678121 5.130494 5.604568 3.168735 39 H 4.705644 7.289033 3.369156 7.430910 4.301060 40 H 4.995300 8.488578 2.159434 9.961141 6.273305 41 H 5.779841 9.434896 2.139223 9.848316 5.540083 42 H 1.080634 6.926531 5.144355 8.160091 3.147574 43 H 7.610368 1.079206 9.807591 2.942070 8.491254 44 H 3.132766 8.509962 6.183774 8.503805 1.080562 45 H 9.030911 2.733200 11.338013 2.159268 9.483397 46 H 7.264936 4.026325 8.837755 2.141367 6.941822 47 H 10.738987 5.071798 13.186832 3.402282 10.811018 48 H 9.323784 5.888738 11.129023 3.401797 8.684892 26 27 28 29 30 26 C 0.000000 27 C 2.408678 0.000000 28 C 1.383406 2.783201 0.000000 29 C 2.781937 1.384359 2.419402 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719610 2.452820 2.453875 1.434277 32 H 6.808572 6.135690 8.073643 7.512911 8.385550 33 H 5.714969 4.877125 6.800936 6.111470 6.975114 34 H 7.044347 6.432981 8.253275 7.736595 8.562607 35 H 6.212222 4.690152 7.152682 5.873200 7.011025 36 H 7.674912 6.365879 8.732585 7.602695 8.704899 37 H 6.501403 5.569802 7.601675 6.818472 7.743776 38 H 6.939707 5.223719 7.781748 6.292823 7.503768 39 H 8.818129 7.022820 9.700403 8.095741 9.382639 40 H 11.127632 10.211718 12.360977 11.540388 12.554137 41 H 11.225890 9.498060 12.158854 10.577501 11.867486 42 H 9.157787 8.441379 10.260377 9.624582 10.476331 43 H 2.919314 4.307839 4.252975 5.307667 5.288923 44 H 9.647176 8.109858 10.342853 8.920367 10.012675 45 H 1.083993 3.396704 2.130063 3.865832 3.383133 46 H 3.385450 1.082775 3.865889 2.146924 3.393151 47 H 2.145595 3.867002 1.083816 3.400729 2.153534 48 H 3.865832 2.146252 3.400742 1.083906 2.152389 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292555 3.274570 0.000000 34 H 9.925508 2.612033 1.778364 0.000000 35 H 8.257618 3.057096 4.236961 4.729416 0.000000 36 H 9.988300 2.501878 4.715121 4.538866 1.774128 37 H 9.058962 2.479458 4.852992 4.875065 1.772713 38 H 8.669382 4.038252 2.590205 3.468248 3.464093 39 H 10.533625 4.296518 4.529730 4.590422 3.534894 40 H 13.915540 4.479601 6.133066 4.638580 6.465442 41 H 13.016416 5.775447 6.598261 6.122206 5.566859 42 H 11.746069 4.901674 3.585890 2.547591 6.828786 43 H 6.629009 5.152918 4.678678 5.370286 5.910123 44 H 10.984757 6.968288 4.767683 5.189344 7.121367 45 H 4.580976 6.840403 5.934106 7.074867 6.670449 46 H 4.598002 5.564162 4.373417 5.917117 3.842772 47 H 2.671443 8.952572 7.697101 9.098749 8.168255 48 H 2.673004 8.039942 6.589947 8.252783 6.095150 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973563 4.807036 0.000000 39 H 3.136766 4.686497 2.431174 0.000000 40 H 4.982739 6.165457 6.055331 4.945805 0.000000 41 H 4.509640 6.275395 4.785743 2.500560 4.291371 42 H 6.422534 7.178494 4.529585 5.371295 4.634932 43 H 6.812814 5.587278 6.673641 8.349933 9.327425 44 H 7.261965 8.341008 3.693472 4.687904 7.088175 45 H 7.980118 6.702284 7.475612 9.324018 11.166265 46 H 5.540361 4.967674 4.298560 6.001512 9.453404 47 H 9.715391 8.509958 8.816648 10.758866 13.264941 48 H 7.851289 7.238326 6.365855 8.066098 11.880324 41 42 43 44 45 41 H 0.000000 42 H 6.241018 0.000000 43 H 10.479578 7.593017 0.000000 44 H 5.807382 4.162742 9.320941 0.000000 45 H 11.662277 9.216803 2.261797 10.140041 0.000000 46 H 8.478399 7.876444 4.774536 7.340368 4.286962 47 H 13.210025 11.081682 4.705401 11.281225 2.454516 48 H 10.520681 10.016611 6.327677 8.865098 4.949702 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480725 4.294555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748632 0.0628852 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420965107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000001 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2081 121. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000574 -0.000001271 -0.000000545 2 9 0.000000579 -0.000001146 -0.000000174 3 9 0.000000535 0.000000528 0.000000200 4 8 -0.000000059 0.000001158 0.000001178 5 7 0.000000422 0.000000200 0.000000362 6 7 -0.000000494 -0.000000217 -0.000000466 7 7 -0.000000161 -0.000000266 0.000001855 8 7 -0.000000209 -0.000001342 0.000003051 9 7 -0.000000232 0.000001380 0.000000006 10 6 -0.000000038 0.000000262 -0.000001035 11 6 0.000000271 -0.000000369 -0.000001166 12 6 -0.000000288 -0.000000535 0.000000905 13 6 0.000000126 0.000000014 0.000001151 14 6 -0.000000099 0.000000669 -0.000000942 15 6 0.000000072 -0.000000388 -0.000001449 16 6 0.000000078 -0.000000383 -0.000000863 17 6 -0.000000098 0.000000672 0.000000114 18 6 0.000000698 -0.000000155 -0.000000469 19 6 0.000000338 -0.000000339 -0.000000166 20 6 0.000000159 0.000000880 0.000000150 21 6 -0.000001035 0.000000049 0.000002224 22 6 0.000000105 -0.000001299 -0.000001160 23 6 -0.000001193 -0.000000022 -0.000000118 24 6 0.000000100 -0.000000206 -0.000000572 25 6 0.000000525 -0.000000391 0.000001909 26 6 -0.000000469 -0.000000454 -0.000000810 27 6 0.000000002 0.000000377 0.000000281 28 6 0.000000323 0.000000211 -0.000001050 29 6 -0.000000154 0.000001031 -0.000000290 30 6 -0.000000166 0.000000578 0.000000045 31 6 0.000000328 0.000000961 -0.000000425 32 1 -0.000000321 -0.000000679 -0.000000757 33 1 0.000000172 -0.000000815 0.000000421 34 1 0.000000261 -0.000000988 0.000000495 35 1 -0.000000026 0.000000883 -0.000001017 36 1 -0.000000049 0.000000570 -0.000001354 37 1 0.000000244 0.000000251 -0.000001868 38 1 -0.000000376 0.000000483 0.000000569 39 1 -0.000000365 0.000001302 0.000000213 40 1 0.000000056 -0.000000788 -0.000000372 41 1 -0.000000168 0.000001436 0.000000351 42 1 0.000000239 -0.000001802 0.000001550 43 1 0.000000242 -0.000001666 -0.000000902 44 1 -0.000000353 0.000000501 0.000002699 45 1 0.000000212 -0.000000921 -0.000000923 46 1 -0.000000347 0.000000828 -0.000000205 47 1 0.000000105 -0.000000261 -0.000000802 48 1 -0.000000063 0.000001482 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000864 RMS 0.000000217 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.65D-10 DEPred=-1.41D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.49D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00305 0.00346 0.00445 0.00521 Eigenvalues --- 0.00737 0.01003 0.01178 0.01404 0.01530 Eigenvalues --- 0.01815 0.01905 0.01916 0.02097 0.02120 Eigenvalues --- 0.02172 0.02178 0.02205 0.02208 0.02217 Eigenvalues --- 0.02225 0.02229 0.02237 0.02245 0.02266 Eigenvalues --- 0.02275 0.02304 0.02312 0.02327 0.02431 Eigenvalues --- 0.02525 0.02532 0.02555 0.02936 0.03940 Eigenvalues --- 0.04811 0.04889 0.05140 0.05434 0.05597 Eigenvalues --- 0.05707 0.05796 0.05911 0.06473 0.06617 Eigenvalues --- 0.07321 0.08231 0.08346 0.09387 0.12587 Eigenvalues --- 0.14727 0.15218 0.15586 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16049 0.16114 0.16176 0.16654 0.17312 Eigenvalues --- 0.17880 0.19064 0.19986 0.21977 0.22342 Eigenvalues --- 0.22786 0.23154 0.23265 0.23869 0.24197 Eigenvalues --- 0.24307 0.24652 0.24985 0.25023 0.25091 Eigenvalues --- 0.25100 0.25822 0.26010 0.26790 0.27631 Eigenvalues --- 0.27986 0.28813 0.28946 0.30128 0.31264 Eigenvalues --- 0.31633 0.32690 0.33538 0.34570 0.34658 Eigenvalues --- 0.34751 0.34823 0.34900 0.35040 0.35283 Eigenvalues --- 0.35435 0.35516 0.35540 0.35617 0.35624 Eigenvalues --- 0.35712 0.35730 0.35847 0.35997 0.36202 Eigenvalues --- 0.36380 0.40764 0.42162 0.42847 0.43134 Eigenvalues --- 0.43347 0.44301 0.45153 0.45980 0.46819 Eigenvalues --- 0.47118 0.47354 0.47700 0.47963 0.48329 Eigenvalues --- 0.48506 0.49180 0.50218 0.50617 0.52132 Eigenvalues --- 0.53259 0.53613 0.55147 0.56230 0.61438 Eigenvalues --- 0.65558 0.66479 1.30481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.33112699D-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= 1.08183565D-03 Quartic linear search produced a step of 0.06719. Iteration 1 RMS(Cart)= 0.00014385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00001 -0.00001 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 -0.00000 -0.00000 2.55692 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44413 R11 2.60771 0.00000 -0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89441 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62941 R25 2.63383 0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 -0.00000 -0.00001 -0.00001 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62560 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00001 0.00001 2.61563 R35 2.04527 -0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64214 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R51 2.71039 0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55985 A2 1.88077 0.00000 -0.00000 -0.00001 -0.00001 1.88077 A3 2.10073 -0.00000 0.00000 0.00001 0.00001 2.10074 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27545 -0.00000 -0.00000 -0.00001 -0.00001 2.27544 A6 1.95870 0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00001 0.00001 1.87224 A10 1.90348 -0.00000 -0.00000 -0.00001 -0.00001 1.90348 A11 1.92964 0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 -0.00001 -0.00001 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00001 0.00001 1.92707 A15 1.94163 0.00000 0.00000 0.00001 0.00001 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00001 -0.00001 1.85511 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87271 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00001 0.00001 1.89283 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89548 -0.00000 -0.00000 -0.00001 -0.00001 1.89547 A25 1.94214 0.00000 0.00000 0.00001 0.00001 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A32 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05659 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00001 -0.00001 2.09588 A45 1.99961 -0.00000 0.00000 -0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00001 0.00001 2.11325 A50 2.12469 -0.00000 -0.00000 -0.00001 -0.00001 2.12468 A51 2.06843 0.00000 -0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 -0.00001 -0.00001 2.14369 A56 2.21045 0.00000 0.00000 0.00001 0.00001 2.21046 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00001 -0.00001 2.11070 A59 2.24874 0.00000 0.00000 0.00001 0.00001 2.24875 A60 2.06888 0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00001 0.00001 2.08423 A62 2.13007 -0.00000 -0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 -0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 -0.00001 -0.00001 2.12540 A68 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.10864 0.00000 -0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 -0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 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3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D102 0.01480 -0.00000 0.00000 -0.00003 -0.00003 0.01477 D103 0.00562 0.00000 0.00000 -0.00001 -0.00001 0.00561 D104 -3.12768 -0.00000 0.00000 -0.00003 -0.00003 -3.12770 D105 3.13608 0.00000 -0.00000 0.00001 0.00001 3.13609 D106 -0.00396 -0.00000 0.00000 0.00001 0.00001 -0.00394 D107 -0.00465 0.00000 -0.00000 0.00001 0.00001 -0.00464 D108 3.13850 -0.00000 -0.00000 0.00001 0.00001 3.13851 D109 -0.00283 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D111 3.13058 0.00000 -0.00000 0.00002 0.00002 3.13060 D112 -0.00706 0.00000 -0.00000 0.00001 0.00001 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13962 -0.00000 0.00000 -0.00001 -0.00001 -3.13963 D115 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 -0.00000 -0.00001 -0.00001 0.00038 D117 -0.00101 0.00000 -0.00000 0.00001 0.00001 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 -0.00000 0.00001 0.00001 3.13667 D120 -0.00331 0.00000 -0.00000 0.00001 0.00001 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000928 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-1.738462D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756114 2.566235 2 9 0 -3.543386 -1.064361 1.751918 3 9 0 -7.013216 -1.084936 -1.384350 4 8 0 -0.862902 0.247623 -1.285234 5 7 0 -2.102843 2.038665 0.692661 6 7 0 1.537946 -1.033563 0.245847 7 7 0 -1.813338 2.731633 -0.432842 8 7 0 -3.461676 3.752043 0.709205 9 7 0 8.616645 1.011340 -1.643856 10 6 0 -1.550176 -0.226179 -0.152440 11 6 0 -0.892481 -1.580430 0.255418 12 6 0 -1.404816 0.801794 0.992790 13 6 0 -3.031912 -0.458042 -0.478806 14 6 0 -0.804413 -2.536394 -0.938038 15 6 0 0.471519 -1.408364 0.874400 16 6 0 -3.957971 -0.864455 0.476860 17 6 0 -3.518054 -0.274818 -1.772122 18 6 0 2.642579 -0.990303 1.071773 19 6 0 -5.295654 -1.082325 0.208401 20 6 0 -4.853716 -0.481074 -2.094476 21 6 0 -3.089126 2.661996 1.353836 22 6 0 2.397832 -1.348143 2.366176 23 6 0 -5.720262 -0.881201 -1.093549 24 6 0 3.937126 -0.570123 0.504533 25 6 0 -2.655639 3.746352 -0.377836 26 6 0 5.120640 -0.636075 1.247421 27 6 0 3.989615 -0.091698 -0.808343 28 6 0 6.324511 -0.229960 0.700084 29 6 0 5.189469 0.316057 -1.365602 30 6 0 6.364493 0.249924 -0.612532 31 6 0 7.610701 0.671253 -1.184018 32 1 0 -1.541924 -2.019588 1.016991 33 1 0 -0.345627 1.026687 1.126232 34 1 0 -1.811736 0.414536 1.925213 35 1 0 -0.142152 -2.124442 -1.698794 36 1 0 -1.790170 -2.697922 -1.378345 37 1 0 -0.409446 -3.502341 -0.615990 38 1 0 -1.040515 1.204239 -1.362707 39 1 0 -2.815914 0.030286 -2.537556 40 1 0 -5.977909 -1.396711 0.987559 41 1 0 -5.224070 -0.337055 -3.102025 42 1 0 -3.493161 2.294076 2.286124 43 1 0 3.083715 -1.389056 3.198387 44 1 0 -2.683433 4.505132 -1.146662 45 1 0 5.108700 -1.015253 2.262862 46 1 0 3.073035 -0.044075 -1.382809 47 1 0 7.237083 -0.285298 1.282153 48 1 0 5.221923 0.687483 -2.383365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416291 0.000000 3 F 8.729053 4.677213 0.000000 4 O 4.628556 4.258002 6.293798 0.000000 5 N 5.099222 3.581335 6.179209 2.942337 0.000000 6 N 2.557397 5.299918 8.705317 3.122454 4.784722 7 N 5.971814 4.709120 6.519992 2.792884 1.353061 8 N 7.173336 4.928659 6.355531 4.797121 2.186862 9 N 9.348710 12.794771 15.771946 9.517021 11.019171 10 C 3.870995 2.881321 5.665675 1.407145 2.479748 11 C 2.835718 3.087577 6.355922 2.390871 3.841094 12 C 3.691364 2.938076 6.376887 2.406276 1.451608 13 C 5.019705 2.367564 4.130834 2.419275 2.910163 14 C 3.908867 4.111535 6.391804 2.806193 5.027550 15 C 1.748209 4.124055 7.824820 3.031005 4.306086 16 C 5.219912 1.355588 3.584304 3.731104 3.451981 17 C 6.257883 3.611492 3.608714 2.749515 3.664721 18 C 2.536377 6.223684 9.963728 4.401857 5.642464 19 C 6.516369 2.335211 2.342409 4.863024 4.491006 20 C 7.393015 4.105111 2.352099 4.136722 4.656664 21 C 5.972006 3.774991 6.077470 4.213070 1.341063 22 C 1.717331 5.979625 10.134276 5.148947 5.875985 23 C 7.477733 3.587342 1.340822 4.990484 4.980148 24 C 3.983454 7.599888 11.123979 5.187701 6.581974 25 C 7.105394 5.335439 6.583532 4.034647 2.089915 26 C 4.708380 8.689263 12.424096 6.557289 7.722739 27 C 4.970612 8.015430 11.062577 4.887688 6.626424 28 C 6.081069 9.958814 13.526670 7.471846 8.727371 29 C 6.287754 9.374819 12.282860 6.053292 7.770562 30 C 6.763469 10.270542 13.466279 7.258635 8.752080 31 C 8.193877 11.663864 14.730352 8.484790 9.987225 32 H 2.772098 2.336327 6.047731 3.301751 4.109652 33 H 3.316606 3.871644 7.430930 2.586442 2.073618 34 H 3.412137 2.283808 6.344842 3.351881 2.059544 35 H 4.371194 4.959795 6.956361 2.513405 5.186022 36 H 4.780910 3.942186 5.466440 3.089455 5.179004 37 H 3.808019 4.623020 7.074179 3.836110 5.939941 38 H 5.232263 4.594758 6.396401 0.976045 2.459541 39 H 6.472754 4.486319 4.493434 2.330193 3.869930 40 H 6.911916 2.573248 2.606725 5.833757 5.186994 41 H 8.350649 5.187912 2.590517 4.760500 5.457631 42 H 5.866565 3.401029 6.105808 4.884754 2.130104 43 H 2.453440 6.790888 11.092429 6.193332 6.702859 44 H 8.044897 6.337235 7.074771 4.632485 3.131079 45 H 4.439771 8.667299 12.658905 7.060020 7.987384 46 H 4.895011 7.392193 10.139815 3.947937 5.952738 47 H 6.782487 10.818786 14.519666 8.513827 9.642745 48 H 7.109294 9.848866 12.403150 6.198747 8.058525 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936349 2.250006 0.000000 9 N 7.606615 10.640043 12.606910 0.000000 10 C 3.216675 2.982705 4.496945 10.349881 0.000000 11 C 2.491211 4.462686 5.936494 10.037330 1.559778 12 C 3.547719 2.433843 3.607639 10.364627 1.545771 13 C 4.662611 3.414829 4.395553 11.798530 1.534867 14 C 3.024356 5.387509 7.022742 10.091627 2.551553 15 C 1.293376 4.906019 6.490540 8.862261 2.557188 16 C 5.503368 4.284723 4.648908 12.889415 2.569220 17 C 5.496455 3.706544 4.730303 12.203343 2.549172 18 C 1.379942 5.997656 7.738426 6.860808 4.434160 19 C 6.833877 5.204228 5.194747 14.190362 3.858990 20 C 6.829034 4.725083 5.264759 13.560273 3.840554 21 C 6.024499 2.196521 1.320055 12.195733 3.602609 22 C 2.309580 6.497156 7.943002 7.766669 4.815495 23 C 7.382328 5.362196 5.460593 14.471747 4.324853 24 C 2.457186 6.696872 8.571188 5.386511 5.537182 25 C 6.389266 1.319906 1.353286 11.668226 4.129631 26 C 3.741236 7.889537 9.654088 4.826543 6.828426 27 C 2.830037 6.464245 8.520506 4.829512 5.580106 28 C 4.874763 8.733793 10.565315 3.505533 7.920701 29 C 4.213296 7.466214 9.536935 3.508045 6.869396 30 C 5.067516 8.547988 10.515010 2.591442 7.942314 31 C 6.467555 9.675843 11.647879 1.157167 9.262354 32 H 3.324531 4.974915 6.090313 10.929921 2.141017 33 H 2.927038 2.737103 4.160678 9.380615 2.157687 34 H 4.017166 3.305959 3.916622 11.038367 2.189878 35 H 2.791841 5.289325 7.165945 9.303369 2.824384 36 H 4.060104 5.511313 6.982395 11.051286 2.769468 37 H 3.260362 6.392721 7.981124 10.143971 3.499912 38 H 3.774078 1.948033 4.079968 9.663178 1.941803 39 H 5.275907 3.568228 4.980958 11.509325 2.712314 40 H 7.561090 6.033607 5.737472 15.024116 4.719594 41 H 7.577481 5.307962 5.861077 13.982482 4.712732 42 H 6.367727 3.225839 2.147867 12.795998 4.009173 43 H 3.351607 7.358467 8.687293 7.734503 5.835518 44 H 7.101850 2.100454 2.148732 11.838309 4.965688 45 H 4.101094 8.319891 9.929366 5.628073 7.127198 46 H 2.447061 5.699441 7.841522 5.649218 4.787593 47 H 5.840719 9.692947 11.449535 3.485110 8.903790 48 H 4.842153 7.581424 9.713928 3.489397 7.188402 11 12 13 14 15 11 C 0.000000 12 C 2.545820 0.000000 13 C 2.525075 2.529866 0.000000 14 C 1.531653 3.902830 3.080940 0.000000 15 C 1.507727 2.901629 3.874055 2.487043 0.000000 16 C 3.155770 3.092114 1.391421 3.839563 4.480430 17 C 3.564992 3.642746 1.393761 3.629637 4.919928 18 C 3.675777 4.427106 5.906560 4.279193 2.219738 19 C 4.431507 4.393608 2.446735 4.857972 5.814649 20 C 4.735185 4.803319 2.435137 4.685995 6.167027 21 C 4.902035 2.535272 3.618907 6.123386 5.429169 22 C 3.916046 4.579144 6.194217 4.752278 2.437152 23 C 5.061235 5.080192 2.790017 5.189357 6.518348 24 C 4.940433 5.536867 7.038963 5.331925 3.584673 25 C 5.646623 3.480459 4.222405 6.573718 6.157784 26 C 6.167131 6.686844 8.335206 6.594975 4.727569 27 C 5.213711 5.756935 7.038796 5.382942 4.116095 28 C 7.355710 7.803377 9.433157 7.669722 5.972984 29 C 6.573773 7.020153 8.305224 6.651759 5.500026 30 C 7.534402 7.952597 9.423987 7.698229 6.299844 31 C 8.913257 9.275510 10.725569 9.009086 7.715556 32 H 1.092991 2.824816 2.626005 2.152476 2.108999 33 H 2.802575 1.090993 3.463625 4.143337 2.580817 34 H 2.759191 1.088561 2.833642 4.233307 3.104903 35 H 2.162842 4.171547 3.551896 1.089514 2.740563 36 H 2.173434 4.244855 2.714434 1.091641 3.442827 37 H 2.164813 4.701544 4.020436 1.092139 2.717002 38 H 3.224070 2.417239 2.740460 3.772059 3.757205 39 H 3.754291 3.879402 2.126868 3.632139 4.951602 40 H 5.141144 5.074114 3.422021 5.636654 6.450431 41 H 5.619703 5.714121 3.420741 5.390111 7.028469 42 H 5.089116 2.874161 3.928326 6.399846 5.605329 43 H 4.950538 5.459982 7.196487 5.791713 3.496407 44 H 6.496723 4.463947 5.020017 7.290908 7.000561 45 H 6.353222 6.880454 8.607949 6.893804 4.856523 46 H 4.557356 5.139077 6.185383 4.630775 3.704614 47 H 8.295865 8.714811 10.420321 8.640737 6.870255 48 H 7.035094 7.438088 8.547828 6.985633 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366245 0.000000 18 C 6.628501 6.822980 0.000000 19 C 1.381642 2.781080 7.985577 0.000000 20 C 2.749747 1.389406 8.153459 2.420756 0.000000 21 C 3.736286 4.310507 6.802301 4.494522 4.988339 22 C 6.648286 7.298989 1.365075 7.994773 8.557698 23 C 2.360537 2.382830 8.639308 1.384131 1.383061 24 C 7.900629 7.800645 1.474504 9.251717 9.167425 25 C 4.866838 4.342534 7.253164 5.534391 5.064536 26 C 9.114115 9.158339 2.509405 10.477495 10.520460 27 C 8.087832 7.571492 2.481297 9.393154 8.944846 28 C 10.304457 10.148394 3.777949 11.661755 11.524990 29 C 9.405526 8.737010 3.759524 10.694427 10.101101 30 C 10.439439 9.964173 4.269390 11.764687 11.339257 31 C 11.787751 11.184368 5.703647 13.099155 12.550637 32 H 2.731915 3.837768 4.309582 3.952565 4.797523 33 H 4.128817 4.489840 3.605633 5.458307 5.741879 34 H 2.887883 4.130013 4.747931 4.162418 5.119928 35 H 4.569629 3.850090 4.088648 5.593030 5.005603 36 H 3.391570 3.002011 5.344933 4.173288 3.848711 37 H 4.554645 4.627849 4.298108 5.514629 5.573645 38 H 4.021822 2.914349 4.930304 5.079663 4.232762 39 H 3.345378 1.082580 6.622991 3.863586 2.147195 40 H 2.150410 3.863337 8.630474 1.082311 3.406045 41 H 3.832697 2.164025 8.929249 3.394035 1.083078 42 H 3.669578 4.803040 7.064638 4.354997 5.361177 43 H 7.567513 8.338515 2.208187 8.902131 9.583405 44 H 5.752629 4.892414 7.967915 6.315028 5.520030 45 H 9.242135 9.552498 2.738808 10.605466 10.886757 46 H 7.318909 6.606607 2.665636 8.581659 7.970622 47 H 11.238913 11.180415 4.653038 12.603877 12.554975 48 H 9.739602 8.814014 4.626657 10.975833 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871154 0.000000 23 C 5.046465 8.836922 0.000000 24 C 7.780496 2.537805 9.793660 0.000000 25 C 2.088642 7.682516 5.596284 7.929381 0.000000 26 C 8.848099 3.028586 11.093484 1.398906 9.072908 27 C 7.897241 3.766961 9.746095 1.398316 7.686050 28 C 9.869517 4.409649 12.194990 2.419413 9.880085 29 C 9.024074 4.948632 10.978600 2.418901 8.619068 30 C 9.952669 5.211614 12.147104 2.795071 9.676926 31 C 11.175422 6.622373 13.421358 4.229346 10.747274 32 H 4.942118 4.218153 4.817553 5.690655 6.035890 33 H 3.202004 3.834559 6.119981 4.612839 3.872332 34 H 2.647503 4.584970 5.105725 6.003107 4.137294 35 H 6.396342 4.855733 5.746936 4.889894 6.521409 36 H 6.154740 5.777777 4.339032 6.393331 6.578657 37 H 7.004281 4.627601 5.941650 5.361544 7.592473 38 H 3.701550 5.678156 5.130452 5.604628 3.168743 39 H 4.705686 7.289019 3.369154 7.430904 4.301073 40 H 4.995231 8.488580 2.159431 9.961148 6.273187 41 H 5.779877 9.434877 2.139223 9.848304 5.540059 42 H 1.080634 6.926469 5.144370 8.160078 3.147575 43 H 7.610345 1.079205 9.807581 2.942075 8.491288 44 H 3.132768 8.510001 6.183667 8.503909 1.080562 45 H 9.030661 2.733184 11.337984 2.159270 9.483203 46 H 7.265278 4.026336 8.837789 2.141364 6.942263 47 H 10.738821 5.071794 13.186806 3.402284 10.810908 48 H 9.324104 5.888752 11.129052 3.401798 8.685322 26 27 28 29 30 26 C 0.000000 27 C 2.408678 0.000000 28 C 1.383406 2.783201 0.000000 29 C 2.781938 1.384359 2.419403 0.000000 30 C 2.406572 2.407300 1.398158 1.397201 0.000000 31 C 3.717715 3.719608 2.452816 2.453874 1.434276 32 H 6.808595 6.135677 8.073661 7.512898 8.385551 33 H 5.714853 4.877262 6.800846 6.111589 6.975126 34 H 7.044219 6.433060 8.253171 7.736668 8.562591 35 H 6.212278 4.690038 7.152720 5.873094 7.010993 36 H 7.674970 6.365786 8.732626 7.602605 8.704873 37 H 6.501509 5.569670 7.601756 6.818352 7.743756 38 H 6.939695 5.223886 7.781751 6.292979 7.503841 39 H 8.818105 7.022840 9.700382 8.095758 9.382635 40 H 11.127618 10.211751 12.360966 11.540419 12.554147 41 H 11.225868 9.498061 12.158833 10.577500 11.867473 42 H 9.157634 8.441539 10.260262 9.624746 10.476360 43 H 2.919299 4.307862 4.252973 5.307693 5.288937 44 H 9.647135 8.110171 10.342854 8.920699 10.012845 45 H 1.083992 3.396705 2.130060 3.865832 3.383131 46 H 3.385449 1.082774 3.865889 2.146925 3.393150 47 H 2.145596 3.867002 1.083815 3.400729 2.153533 48 H 3.865833 2.146252 3.400743 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292571 3.274577 0.000000 34 H 9.925499 2.612015 1.778363 0.000000 35 H 8.257580 3.057097 4.236955 4.729412 0.000000 36 H 9.988267 2.501879 4.715117 4.538871 1.774128 37 H 9.058934 2.479454 4.852989 4.875044 1.772714 38 H 8.669460 4.038247 2.590215 3.468260 3.464121 39 H 10.533622 4.296491 4.529733 4.590460 3.534879 40 H 13.915550 4.479599 6.133082 4.638622 6.465457 41 H 13.016404 5.775414 6.598269 6.122257 5.566839 42 H 11.746114 4.901604 3.585889 2.547572 6.828772 43 H 6.629022 5.152921 4.678678 5.370229 5.910109 44 H 10.984954 6.968244 4.767701 5.189340 7.121391 45 H 4.580970 6.840445 5.933897 7.074654 6.670567 46 H 4.598002 5.564130 4.373679 5.917289 3.842552 47 H 2.671437 8.952600 7.696955 9.098594 8.168330 48 H 2.673005 8.039918 6.590140 8.252920 6.094987 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973549 4.807050 0.000000 39 H 3.136724 4.686465 2.431147 0.000000 40 H 4.982751 6.165455 6.055291 4.945803 0.000000 41 H 4.509593 6.275349 4.785702 2.500556 4.291368 42 H 6.422504 7.178441 4.529590 5.371340 4.634884 43 H 6.812809 5.587273 6.673682 8.349922 9.327425 44 H 7.261927 8.340999 3.693474 4.687898 7.088035 45 H 7.980237 6.702487 7.475543 9.323983 11.166236 46 H 5.540189 4.967422 4.298835 6.001557 9.453457 47 H 9.715468 8.510095 8.816612 10.758834 13.264918 48 H 7.851146 7.238132 6.366075 8.066133 11.880372 41 42 43 44 45 41 H 0.000000 42 H 6.241076 0.000000 43 H 10.479560 7.592957 0.000000 44 H 5.807328 4.162745 9.320993 0.000000 45 H 11.662251 9.216519 2.261747 10.139864 0.000000 46 H 8.478413 7.876735 4.774562 7.340842 4.286961 47 H 13.209997 11.081484 4.705391 11.281135 2.454514 48 H 10.520690 10.016884 6.327708 8.865581 4.949702 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748653 0.0628847 0.0597164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8434326396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000004 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2988. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3428 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2988. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3457 3180. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 -0.000000210 -0.000001189 -0.000000634 2 9 0.000000435 -0.000001302 0.000000616 3 9 -0.000001205 0.000000326 -0.000000540 4 8 -0.000000632 0.000000402 0.000000279 5 7 -0.000001715 0.000000875 0.000001460 6 7 -0.000002471 -0.000001511 0.000001524 7 7 -0.000000165 0.000000081 0.000001789 8 7 0.000000694 -0.000001709 0.000003411 9 7 -0.000001885 0.000000721 0.000000799 10 6 0.000000339 -0.000000636 0.000000901 11 6 0.000000678 -0.000000079 -0.000001554 12 6 0.000000744 -0.000000970 -0.000000740 13 6 -0.000000604 -0.000000453 0.000000927 14 6 -0.000000574 0.000000866 -0.000000884 15 6 0.000001419 0.000000844 -0.000003137 16 6 0.000002735 0.000000328 -0.000001498 17 6 -0.000000590 0.000001039 -0.000000508 18 6 0.000001780 0.000000511 0.000000375 19 6 -0.000003404 -0.000000517 -0.000002441 20 6 0.000000210 0.000000892 -0.000000258 21 6 -0.000000212 0.000000100 0.000000834 22 6 0.000000197 -0.000001503 -0.000001531 23 6 0.000001865 0.000000074 0.000002839 24 6 0.000000379 -0.000000639 -0.000000479 25 6 0.000000778 -0.000001063 0.000001897 26 6 -0.000000443 0.000000150 -0.000001843 27 6 -0.000000194 0.000000546 0.000000105 28 6 -0.000001210 0.000000047 -0.000001688 29 6 0.000000011 0.000000754 0.000000469 30 6 -0.000000349 0.000000233 0.000000746 31 6 0.000002928 0.000002178 -0.000001985 32 1 0.000000133 -0.000001133 -0.000000420 33 1 0.000000172 -0.000000361 0.000000618 34 1 -0.000000289 -0.000001062 0.000000805 35 1 -0.000000012 0.000000932 -0.000000954 36 1 -0.000000221 0.000000468 -0.000001508 37 1 0.000000385 0.000000032 -0.000002172 38 1 0.000000438 0.000001079 0.000000713 39 1 -0.000000151 0.000001250 0.000000428 40 1 0.000000764 -0.000000766 0.000000097 41 1 -0.000000079 0.000001402 0.000000474 42 1 -0.000000405 -0.000001264 0.000001728 43 1 0.000000664 -0.000001551 -0.000000916 44 1 -0.000000822 0.000000727 0.000003029 45 1 0.000000226 -0.000001386 -0.000000208 46 1 -0.000000309 0.000000985 -0.000000399 47 1 0.000000303 -0.000000439 -0.000000469 48 1 -0.000000127 0.000001689 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002618 RMS 0.000000458 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.07D-10 DEPred=-1.74D-10 R=-6.17D-01 Trust test=-6.17D-01 RLast= 5.14D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00288 0.00340 0.00456 0.00507 Eigenvalues --- 0.00728 0.01018 0.01175 0.01413 0.01522 Eigenvalues --- 0.01817 0.01886 0.01917 0.02098 0.02120 Eigenvalues --- 0.02172 0.02182 0.02197 0.02209 0.02216 Eigenvalues --- 0.02225 0.02229 0.02237 0.02246 0.02266 Eigenvalues --- 0.02275 0.02303 0.02312 0.02326 0.02429 Eigenvalues --- 0.02524 0.02532 0.02557 0.02930 0.03937 Eigenvalues --- 0.04789 0.04891 0.05163 0.05440 0.05599 Eigenvalues --- 0.05698 0.05832 0.05913 0.06440 0.06623 Eigenvalues --- 0.07342 0.08254 0.08341 0.09386 0.12438 Eigenvalues --- 0.14790 0.14997 0.15645 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16052 0.16097 0.16202 0.16592 0.17341 Eigenvalues --- 0.17761 0.18870 0.20223 0.21987 0.22354 Eigenvalues --- 0.22783 0.23115 0.23378 0.23924 0.24226 Eigenvalues --- 0.24360 0.24620 0.24957 0.25006 0.25069 Eigenvalues --- 0.25159 0.25749 0.25876 0.26801 0.27640 Eigenvalues --- 0.27663 0.28743 0.29108 0.30258 0.31277 Eigenvalues --- 0.31596 0.32756 0.33438 0.34573 0.34657 Eigenvalues --- 0.34748 0.34790 0.34879 0.35063 0.35251 Eigenvalues --- 0.35434 0.35515 0.35544 0.35624 0.35645 Eigenvalues --- 0.35706 0.35732 0.35820 0.35992 0.36210 Eigenvalues --- 0.36331 0.40901 0.42171 0.42748 0.42975 Eigenvalues --- 0.43349 0.44486 0.45095 0.45884 0.46657 Eigenvalues --- 0.47114 0.47270 0.47708 0.47996 0.48384 Eigenvalues --- 0.48534 0.49058 0.50059 0.50416 0.52239 Eigenvalues --- 0.53038 0.53374 0.55033 0.56221 0.61455 Eigenvalues --- 0.65562 0.66122 1.30774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.47965667D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51706 0.48294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44413 -0.00000 -0.00000 -0.00000 -0.00001 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 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-0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61563 -0.00000 -0.00000 -0.00000 -0.00001 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R50 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.864529D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756096 2.566251 2 9 0 -3.543377 -1.064397 1.751922 3 9 0 -7.013228 -1.084955 -1.384327 4 8 0 -0.862911 0.247595 -1.285241 5 7 0 -2.102848 2.038668 0.692621 6 7 0 1.537944 -1.033562 0.245860 7 7 0 -1.813305 2.731625 -0.432879 8 7 0 -3.461630 3.752084 0.709140 9 7 0 8.616636 1.011374 -1.643850 10 6 0 -1.550182 -0.226194 -0.152439 11 6 0 -0.892482 -1.580437 0.255433 12 6 0 -1.404833 0.801796 0.992775 13 6 0 -3.031918 -0.458065 -0.478803 14 6 0 -0.804415 -2.536410 -0.938017 15 6 0 0.471517 -1.408357 0.874411 16 6 0 -3.957969 -0.864484 0.476865 17 6 0 -3.518068 -0.274831 -1.772114 18 6 0 2.642579 -0.990296 1.071785 19 6 0 -5.295657 -1.082355 0.208415 20 6 0 -4.853731 -0.481088 -2.094461 21 6 0 -3.089123 2.662030 1.353781 22 6 0 2.397833 -1.348130 2.366189 23 6 0 -5.720270 -0.881222 -1.093529 24 6 0 3.937123 -0.570119 0.504539 25 6 0 -2.655578 3.746367 -0.377889 26 6 0 5.120657 -0.636181 1.247384 27 6 0 3.989591 -0.091581 -0.808296 28 6 0 6.324526 -0.230060 0.700047 29 6 0 5.189443 0.316181 -1.365554 30 6 0 6.364489 0.249941 -0.612525 31 6 0 7.610694 0.671280 -1.184012 32 1 0 -1.541919 -2.019594 1.017013 33 1 0 -0.345646 1.026688 1.126235 34 1 0 -1.811772 0.414551 1.925197 35 1 0 -0.142168 -2.124454 -1.698782 36 1 0 -1.790176 -2.697953 -1.378313 37 1 0 -0.409431 -3.502350 -0.615969 38 1 0 -1.040486 1.204219 -1.362707 39 1 0 -2.815931 0.030280 -2.537549 40 1 0 -5.977901 -1.396746 0.987580 41 1 0 -5.224093 -0.337063 -3.102005 42 1 0 -3.493187 2.294127 2.286063 43 1 0 3.083717 -1.389030 3.198399 44 1 0 -2.683344 4.505147 -1.146717 45 1 0 5.108734 -1.015458 2.262789 46 1 0 3.072996 -0.043876 -1.382734 47 1 0 7.237114 -0.285486 1.282085 48 1 0 5.221881 0.687698 -2.383284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628559 4.258002 6.293798 0.000000 5 N 5.099234 3.581376 6.179204 2.942334 0.000000 6 N 2.557395 5.299905 8.705325 3.122457 4.784721 7 N 5.971807 4.709171 6.520026 2.792879 1.353061 8 N 7.173347 4.928749 6.355580 4.797118 2.186860 9 N 9.348712 12.794765 15.771956 9.517026 11.019155 10 C 3.870996 2.881320 5.665676 1.407145 2.479751 11 C 2.835717 3.087560 6.355930 2.390869 3.841100 12 C 3.691375 2.938086 6.376875 2.406279 1.451610 13 C 5.019705 2.367564 4.130835 2.419274 2.910168 14 C 3.908869 4.111509 6.391813 2.806184 5.027549 15 C 1.748212 4.124041 7.824826 3.031003 4.306088 16 C 5.219905 1.355589 3.584306 3.731102 3.452002 17 C 6.257891 3.611494 3.608715 2.749515 3.664703 18 C 2.536378 6.223676 9.963737 4.401865 5.642471 19 C 6.516366 2.335213 2.342410 4.863025 4.491021 20 C 7.393020 4.105111 2.352099 4.136721 4.656646 21 C 5.972029 3.775066 6.077478 4.213069 1.341062 22 C 1.717333 5.979616 10.134283 5.148955 5.875999 23 C 7.477732 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599879 11.123986 5.187707 6.581976 25 C 7.105390 5.335516 6.583593 4.034643 2.089913 26 C 4.708383 8.689270 12.424108 6.557312 7.722798 27 C 4.970610 8.015404 11.062578 4.887668 6.626351 28 C 6.081071 9.958819 13.526682 7.471866 8.727418 29 C 6.287752 9.374796 12.282863 6.053276 7.770493 30 C 6.763470 10.270536 13.466288 7.258641 8.752071 31 C 8.193881 11.663858 14.730362 8.484795 9.987212 32 H 2.772092 2.336306 6.047744 3.301753 4.109667 33 H 3.316604 3.871642 7.430923 2.586458 2.073616 34 H 3.412167 2.283806 6.344810 3.351883 2.059544 35 H 4.371203 4.959768 6.956357 2.513385 5.186007 36 H 4.780908 3.942155 5.466449 3.089456 5.179007 37 H 3.808023 4.623001 7.074200 3.836100 5.939946 38 H 5.232244 4.594780 6.396439 0.976045 2.459531 39 H 6.472763 4.486318 4.493436 2.330190 3.869898 40 H 6.911902 2.573243 2.606733 5.833754 5.187012 41 H 8.350658 5.187911 2.590514 4.760499 5.457605 42 H 5.866608 3.401105 6.105788 4.884757 2.130107 43 H 2.453444 6.790881 11.092436 6.193340 6.702873 44 H 8.044888 6.337317 7.074857 4.632484 3.131079 45 H 4.439775 8.667319 12.658920 7.060055 7.987493 46 H 4.895008 7.392153 10.139810 3.947889 5.952600 47 H 6.782488 10.818800 14.519681 8.513856 9.642824 48 H 7.109292 9.848833 12.403148 6.198716 8.058410 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.936337 2.250005 0.000000 9 N 7.606619 10.639989 12.606846 0.000000 10 C 3.216676 2.982712 4.496960 10.349882 0.000000 11 C 2.491211 4.462686 5.936511 10.037334 1.559777 12 C 3.547725 2.433840 3.607640 10.364630 1.545770 13 C 4.662614 3.414857 4.395590 11.798533 1.534868 14 C 3.024361 5.387505 7.022754 10.091639 2.551548 15 C 1.293373 4.906003 6.490541 8.862262 2.557186 16 C 5.503363 4.284766 4.648979 12.889413 2.569217 17 C 5.496467 3.706555 4.730313 12.203352 2.549174 18 C 1.379943 5.997634 7.738415 6.860809 4.434166 19 C 6.833877 5.204275 5.194822 14.190366 3.858991 20 C 6.829044 4.725100 5.264776 13.560284 3.840554 21 C 6.024502 2.196522 1.320054 12.195706 3.602620 22 C 2.309579 6.497142 7.943004 7.766671 4.815501 23 C 7.382333 5.362229 5.460641 14.471754 4.324853 24 C 2.457185 6.696842 8.571164 5.386514 5.537186 25 C 6.389241 1.319905 1.353287 11.668147 4.129645 26 C 3.741229 7.889564 9.654131 4.826545 6.828447 27 C 2.830044 6.464134 8.520392 4.829514 5.580085 28 C 4.874759 8.733807 10.565340 3.505535 7.920718 29 C 4.213302 7.466105 9.536816 3.508046 6.869379 30 C 5.067518 8.547943 10.514962 2.591443 7.942317 31 C 6.467559 9.675793 11.647822 1.157166 9.262357 32 H 3.324528 4.974928 6.090348 10.929922 2.141021 33 H 2.927046 2.737091 4.160662 9.380623 2.157691 34 H 4.017187 3.305957 3.916625 11.038386 2.189876 35 H 2.791855 5.289301 7.165935 9.303391 2.824371 36 H 4.060113 5.511324 6.982421 11.051305 2.769469 37 H 3.260358 6.392717 7.981144 10.143970 3.499911 38 H 3.774050 1.948024 4.079964 9.663138 1.941808 39 H 5.275922 3.568215 4.980938 11.509337 2.712314 40 H 7.561082 6.033656 5.737560 15.024112 4.719590 41 H 7.577496 5.307970 5.861077 13.982498 4.712732 42 H 6.367748 3.225841 2.147864 12.795994 4.009187 43 H 3.351606 7.358451 8.687292 7.734501 5.835523 44 H 7.101819 2.100456 2.148729 11.838206 4.965705 45 H 4.101082 8.319969 9.929473 5.628077 7.127232 46 H 2.447076 5.699260 7.841339 5.649219 4.787550 47 H 5.840712 9.692994 11.449601 3.485114 8.903816 48 H 4.842161 7.581263 9.713748 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545823 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901634 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839548 4.480423 17 C 3.565005 3.642733 1.393762 3.629651 4.919936 18 C 3.675780 4.427119 5.906565 4.279199 2.219739 19 C 4.431507 4.393604 2.446737 4.857967 5.814648 20 C 4.735194 4.803302 2.435136 4.686008 6.167034 21 C 4.902054 2.535276 3.618926 6.123398 5.429181 22 C 3.916047 4.579161 6.194222 4.752281 2.437154 23 C 5.061239 5.080178 2.790016 5.189361 6.518351 24 C 4.940433 5.536879 7.038967 5.331928 3.584672 25 C 5.646632 3.480457 4.222447 6.573723 6.157773 26 C 6.167125 6.686900 8.335222 6.594947 4.727564 27 C 5.213717 5.756891 7.038783 5.382983 4.116096 28 C 7.355706 7.803423 9.433171 7.669700 5.972981 29 C 6.573779 7.020116 8.305213 6.651797 5.500027 30 C 7.534405 7.952603 9.423991 7.698238 6.299845 31 C 8.913261 9.275515 10.725574 9.009098 7.715558 32 H 1.092992 2.824822 2.626011 2.152476 2.108997 33 H 2.802576 1.090993 3.463625 4.143341 2.580817 34 H 2.759200 1.088562 2.833624 4.233312 3.104924 35 H 2.162840 4.171540 3.551881 1.089514 2.740570 36 H 2.173435 4.244855 2.714432 1.091641 3.442830 37 H 2.164816 4.701549 4.020438 1.092139 2.717004 38 H 3.224065 2.417228 2.740489 3.772055 3.757181 39 H 3.754306 3.879384 2.126868 3.632162 4.951613 40 H 5.141135 5.074106 3.422019 5.636640 6.450421 41 H 5.619717 5.714102 3.420740 5.390132 7.028480 42 H 5.089143 2.874172 3.928334 6.399865 5.605357 43 H 4.950540 5.459999 7.196493 5.791718 3.496410 44 H 6.496733 4.463947 5.020068 7.290916 7.000546 45 H 6.353210 6.880546 8.607975 6.893750 4.856516 46 H 4.557370 5.138984 6.185355 4.630854 3.704619 47 H 8.295857 8.714880 10.420341 8.640700 6.870250 48 H 7.035104 7.438019 8.547807 6.985693 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822993 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153470 2.420755 0.000000 21 C 3.736332 4.310495 6.802310 4.494560 4.988327 22 C 6.648283 7.299000 1.365074 7.994774 8.557706 23 C 2.360535 2.382831 8.639314 1.384128 1.383062 24 C 7.900626 7.800655 1.474503 9.251719 9.167434 25 C 4.866906 4.342555 7.253137 5.534467 5.064570 26 C 9.114125 9.158358 2.509402 10.477506 10.520475 27 C 8.087813 7.571491 2.481297 9.393145 8.944847 28 C 10.304465 10.148411 3.777946 11.661765 11.525005 29 C 9.405510 8.737010 3.759524 10.694420 10.101104 30 C 10.439437 9.964184 4.269390 11.764691 11.339268 31 C 11.787750 11.184379 5.703650 13.099160 12.550648 32 H 2.731911 3.837785 4.309580 3.952569 4.797538 33 H 4.128812 4.489838 3.605646 5.458303 5.741873 34 H 2.887864 4.129988 4.747963 4.162394 5.119896 35 H 4.569606 3.850089 4.088664 5.593015 5.005601 36 H 3.391551 3.002034 5.344941 4.173280 3.848731 37 H 4.554640 4.627869 4.298104 5.514634 5.573667 38 H 4.021849 2.914381 4.930276 5.079698 4.232796 39 H 3.345376 1.082579 6.623006 3.863588 2.147197 40 H 2.150408 3.863338 8.630467 1.082310 3.406047 41 H 3.832695 2.164024 8.929264 3.394033 1.083077 42 H 3.669611 4.803016 7.064668 4.355014 5.361146 43 H 7.567512 8.338526 2.208185 8.902133 9.583414 44 H 5.752706 4.892451 7.967879 6.315120 5.520085 45 H 9.242155 9.552523 2.738803 10.605484 10.886776 46 H 7.318878 6.606594 2.665639 8.581640 7.970616 47 H 11.238927 11.180437 4.653034 12.603893 12.554993 48 H 9.739577 8.814005 4.626657 10.975818 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046474 8.836925 0.000000 24 C 7.780497 2.537805 9.793664 0.000000 25 C 2.088642 7.682501 5.596343 7.929341 0.000000 26 C 8.848164 3.028591 11.093495 1.398905 9.072931 27 C 7.897160 3.766957 9.746092 1.398316 7.685920 28 C 9.869566 4.409652 12.195001 2.419412 9.880090 29 C 9.023993 4.948628 10.978599 2.418901 8.618934 30 C 9.952653 5.211614 12.147111 2.795073 9.676862 31 C 11.175400 6.622376 13.421366 4.229350 10.747201 32 H 4.942151 4.218149 4.817561 5.690651 6.035916 33 H 3.201997 3.834570 6.119973 4.612853 3.872315 34 H 2.647509 4.585007 5.105693 6.003136 4.137295 35 H 6.396336 4.855746 5.746928 4.889908 6.521390 36 H 6.154756 5.777779 4.339039 6.393337 6.578680 37 H 7.004302 4.627598 5.941666 5.361535 7.592480 38 H 3.701544 5.678133 5.130488 5.604595 3.168738 39 H 4.705655 7.289032 3.369156 7.430917 4.301063 40 H 4.995278 8.488571 2.159433 9.961141 6.273272 41 H 5.779851 9.434890 2.139223 9.848317 5.540079 42 H 1.080634 6.926512 5.144355 8.160101 3.147575 43 H 7.610365 1.079206 9.807585 2.942074 8.491269 44 H 3.132766 8.509977 6.183747 8.503855 1.080562 45 H 9.030785 2.733194 11.338000 2.159269 9.483285 46 H 7.265132 4.026331 8.837778 2.141366 6.942061 47 H 10.738908 5.071798 13.186821 3.402283 10.810953 48 H 9.323970 5.888746 11.129045 3.401798 8.685126 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135681 8.073652 7.512902 8.385551 33 H 5.714917 4.877214 6.800900 6.111550 6.975136 34 H 7.044291 6.433037 8.253233 7.736648 8.562614 35 H 6.212260 4.690093 7.152709 5.873144 7.011012 36 H 7.674946 6.365830 8.732609 7.602648 8.704887 37 H 6.501453 5.569716 7.601708 6.818391 7.743752 38 H 6.939693 5.223806 7.781742 6.292904 7.503804 39 H 8.818125 7.022841 9.700400 8.095761 9.382648 40 H 11.127620 10.211734 12.360968 11.540404 12.554142 41 H 11.225885 9.498070 12.158850 10.577510 11.867489 42 H 9.157722 8.441482 10.260334 9.624689 10.476367 43 H 2.919309 4.307852 4.252977 5.307683 5.288934 44 H 9.647145 8.110024 10.342845 8.920544 10.012762 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292581 3.274574 0.000000 34 H 9.925520 2.612026 1.778364 0.000000 35 H 8.257602 3.057096 4.236959 4.729413 0.000000 36 H 9.988285 2.501877 4.715122 4.538868 1.774128 37 H 9.058933 2.479461 4.852993 4.875059 1.772713 38 H 8.669422 4.038251 2.590203 3.468252 3.464100 39 H 10.533635 4.296510 4.529730 4.590435 3.534886 40 H 13.915547 4.479591 6.133070 4.638594 6.465437 41 H 13.016420 5.775432 6.598263 6.122223 5.566845 42 H 11.746115 4.901645 3.585891 2.547584 6.828775 43 H 6.629021 5.152919 4.678685 5.370267 5.910124 44 H 10.984860 6.968272 4.767684 5.189341 7.121373 45 H 4.580975 6.840426 5.934002 7.074765 6.670524 46 H 4.598004 5.564142 4.373573 5.917222 3.842651 47 H 2.671442 8.952586 7.697034 9.098680 8.168303 48 H 2.673004 8.039927 6.590067 8.252871 6.095060 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807041 0.000000 39 H 3.136759 4.686490 2.431171 0.000000 40 H 4.982733 6.165451 6.055323 4.945804 0.000000 41 H 4.509623 6.275379 4.785736 2.500558 4.291370 42 H 6.422520 7.178474 4.529587 5.371304 4.634911 43 H 6.812812 5.587273 6.673656 8.349934 9.327417 44 H 7.261958 8.341006 3.693475 4.687902 7.088135 45 H 7.980186 6.702390 7.475567 9.324009 11.166244 46 H 5.540269 4.967522 4.298706 6.001547 9.453431 47 H 9.715435 8.510022 8.816621 10.758858 13.264925 48 H 7.851212 7.238203 6.365972 8.066128 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479572 7.593002 0.000000 44 H 5.807370 4.162743 9.320963 0.000000 45 H 11.662270 9.216667 2.261772 10.139935 0.000000 46 H 8.478415 7.876616 4.774551 7.340624 4.286962 47 H 13.210018 11.081594 4.705398 11.281166 2.454514 48 H 10.520696 10.016776 6.327695 8.865359 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748640 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421393576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1278 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2257 2125. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000287 -0.000001356 -0.000000760 2 9 0.000000230 -0.000001167 -0.000000082 3 9 -0.000000061 0.000000397 -0.000000022 4 8 0.000000046 0.000000754 0.000000478 5 7 0.000000324 -0.000000526 0.000001209 6 7 -0.000000251 -0.000000181 -0.000000434 7 7 -0.000000494 0.000000162 0.000002129 8 7 -0.000000088 -0.000000583 0.000002425 9 7 -0.000000332 0.000001259 0.000000000 10 6 -0.000000191 -0.000000002 0.000000039 11 6 0.000000142 -0.000000241 -0.000000993 12 6 0.000000025 -0.000000691 0.000000599 13 6 0.000000032 0.000000070 0.000000264 14 6 -0.000000021 0.000000609 -0.000001136 15 6 0.000000295 -0.000000415 -0.000001098 16 6 0.000000211 -0.000000348 -0.000000436 17 6 -0.000000108 0.000000772 0.000000147 18 6 0.000000446 -0.000000443 -0.000000581 19 6 -0.000000214 -0.000000414 -0.000000344 20 6 -0.000000141 0.000000884 0.000000128 21 6 -0.000000223 -0.000000775 0.000001554 22 6 0.000000155 -0.000001149 -0.000001069 23 6 0.000000015 0.000000260 0.000000297 24 6 0.000000045 -0.000000123 -0.000000545 25 6 -0.000000050 0.000000049 0.000001914 26 6 -0.000000004 -0.000000422 -0.000000860 27 6 -0.000000031 0.000000651 -0.000000176 28 6 -0.000000003 -0.000000031 -0.000000762 29 6 -0.000000160 0.000000968 -0.000000166 30 6 -0.000000138 0.000000573 -0.000000125 31 6 0.000000166 0.000001129 -0.000000351 32 1 0.000000158 -0.000000693 -0.000000858 33 1 0.000000070 -0.000000693 0.000000568 34 1 0.000000148 -0.000001058 0.000000486 35 1 -0.000000007 0.000000886 -0.000001112 36 1 0.000000019 0.000000617 -0.000001291 37 1 0.000000191 0.000000270 -0.000001878 38 1 -0.000000274 0.000000582 0.000000737 39 1 -0.000000241 0.000001258 0.000000247 40 1 0.000000204 -0.000000819 -0.000000216 41 1 -0.000000190 0.000001414 0.000000286 42 1 0.000000079 -0.000001492 0.000001643 43 1 0.000000330 -0.000001568 -0.000000921 44 1 -0.000000399 0.000000544 0.000002777 45 1 0.000000228 -0.000001013 -0.000000808 46 1 -0.000000130 0.000000884 -0.000000259 47 1 0.000000104 -0.000000334 -0.000000649 48 1 -0.000000197 0.000001545 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002777 RMS 0.000000750 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 0.000000063 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 20 21 DE= -2.16D-10 DEPred=-1.86D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.55D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00152 0.00299 0.00321 0.00506 0.00511 Eigenvalues --- 0.00707 0.01011 0.01150 0.01443 0.01521 Eigenvalues --- 0.01816 0.01897 0.01939 0.02100 0.02120 Eigenvalues --- 0.02172 0.02184 0.02191 0.02209 0.02218 Eigenvalues --- 0.02227 0.02229 0.02237 0.02251 0.02265 Eigenvalues --- 0.02274 0.02303 0.02312 0.02324 0.02428 Eigenvalues --- 0.02508 0.02530 0.02561 0.02930 0.03937 Eigenvalues --- 0.04773 0.04898 0.05175 0.05446 0.05596 Eigenvalues --- 0.05682 0.05843 0.05938 0.06459 0.06585 Eigenvalues --- 0.07377 0.08242 0.08336 0.09410 0.12496 Eigenvalues --- 0.14603 0.14915 0.15399 0.15969 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16033 0.16072 0.16154 0.16532 0.17200 Eigenvalues --- 0.17794 0.18962 0.20247 0.21987 0.22207 Eigenvalues --- 0.22773 0.22957 0.23178 0.23940 0.24184 Eigenvalues --- 0.24222 0.24604 0.24941 0.24991 0.25031 Eigenvalues --- 0.25100 0.25681 0.25840 0.26806 0.27403 Eigenvalues --- 0.27578 0.28652 0.29036 0.30286 0.31303 Eigenvalues --- 0.31587 0.32660 0.33423 0.34568 0.34649 Eigenvalues --- 0.34667 0.34749 0.34881 0.35008 0.35202 Eigenvalues --- 0.35432 0.35511 0.35539 0.35622 0.35631 Eigenvalues --- 0.35692 0.35731 0.35769 0.35961 0.36214 Eigenvalues --- 0.36257 0.40552 0.42159 0.42404 0.42900 Eigenvalues --- 0.43301 0.44173 0.44869 0.45724 0.46373 Eigenvalues --- 0.47032 0.47139 0.47711 0.47895 0.48151 Eigenvalues --- 0.48472 0.49057 0.49531 0.50546 0.52226 Eigenvalues --- 0.52848 0.53450 0.55100 0.56251 0.61406 Eigenvalues --- 0.64184 0.65743 1.30164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.99472167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51599381D-03 Quartic linear search produced a step of -0.01941. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 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1.88077 -0.00000 -0.00000 0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 -0.00000 0.00000 -0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91676 0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 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0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 0.00000 -0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 0.00000 2.08423 A62 2.13007 -0.00000 -0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 0.00000 2.12356 A64 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 -0.00000 0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 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0.00000 -0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 0.00000 0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 0.00000 0.00000 0.01479 D103 0.00561 0.00000 -0.00000 0.00000 0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000011 0.000004 NO Predicted change in Energy=-5.773042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756077 2.566258 2 9 0 -3.543384 -1.064395 1.751920 3 9 0 -7.013220 -1.084961 -1.384345 4 8 0 -0.862907 0.247604 -1.285231 5 7 0 -2.102855 2.038669 0.692631 6 7 0 1.537946 -1.033562 0.245862 7 7 0 -1.813311 2.731630 -0.432866 8 7 0 -3.461651 3.752075 0.709145 9 7 0 8.616640 1.011354 -1.643863 10 6 0 -1.550181 -0.226189 -0.152433 11 6 0 -0.892480 -1.580433 0.255437 12 6 0 -1.404837 0.801798 0.992784 13 6 0 -3.031915 -0.458062 -0.478802 14 6 0 -0.804412 -2.536404 -0.938013 15 6 0 0.471519 -1.408352 0.874415 16 6 0 -3.957970 -0.864482 0.476861 17 6 0 -3.518060 -0.274830 -1.772117 18 6 0 2.642581 -0.990291 1.071786 19 6 0 -5.295657 -1.082356 0.208405 20 6 0 -4.853722 -0.481089 -2.094469 21 6 0 -3.089139 2.662022 1.353785 22 6 0 2.397834 -1.348114 2.366193 23 6 0 -5.720265 -0.881225 -1.093541 24 6 0 3.937125 -0.570120 0.504538 25 6 0 -2.655592 3.746366 -0.377880 26 6 0 5.120660 -0.636184 1.247380 27 6 0 3.989592 -0.091585 -0.808299 28 6 0 6.324529 -0.230068 0.700040 29 6 0 5.189445 0.316172 -1.365560 30 6 0 6.364491 0.249930 -0.612533 31 6 0 7.610697 0.671264 -1.184023 32 1 0 -1.541917 -2.019591 1.017017 33 1 0 -0.345650 1.026693 1.126244 34 1 0 -1.811774 0.414552 1.925205 35 1 0 -0.142170 -2.124445 -1.698780 36 1 0 -1.790173 -2.697953 -1.378307 37 1 0 -0.409422 -3.502343 -0.615968 38 1 0 -1.040487 1.204227 -1.362698 39 1 0 -2.815921 0.030283 -2.537548 40 1 0 -5.977903 -1.396747 0.987567 41 1 0 -5.224078 -0.337065 -3.102015 42 1 0 -3.493206 2.294113 2.286063 43 1 0 3.083718 -1.389007 3.198404 44 1 0 -2.683358 4.505148 -1.146705 45 1 0 5.108738 -1.015460 2.262786 46 1 0 3.072996 -0.043879 -1.382735 47 1 0 7.237118 -0.285495 1.282077 48 1 0 5.221882 0.687686 -2.383291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628550 4.258002 6.293798 0.000000 5 N 5.099224 3.581371 6.179205 2.942333 0.000000 6 N 2.557395 5.299912 8.705323 3.122455 4.784730 7 N 5.971796 4.709166 6.520025 2.792880 1.353061 8 N 7.173338 4.928736 6.355569 4.797116 2.186860 9 N 9.348713 12.794774 15.771949 9.517024 11.019172 10 C 3.870991 2.881320 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355929 2.390869 3.841100 12 C 3.691365 2.938086 6.376877 2.406278 1.451609 13 C 5.019704 2.367564 4.130835 2.419274 2.910167 14 C 3.908874 4.111510 6.391807 2.806187 5.027549 15 C 1.748212 4.124047 7.824826 3.030999 4.306089 16 C 5.219908 1.355589 3.584306 3.731101 3.451999 17 C 6.257888 3.611493 3.608715 2.749514 3.664704 18 C 2.536378 6.223684 9.963736 4.401859 5.642475 19 C 6.516370 2.335213 2.342410 4.863025 4.491019 20 C 7.393019 4.105111 2.352099 4.136721 4.656648 21 C 5.972021 3.775054 6.077470 4.213066 1.341063 22 C 1.717333 5.979623 10.134284 5.148946 5.875994 23 C 7.477735 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599887 11.123983 5.187703 6.581985 25 C 7.105380 5.335507 6.583586 4.034642 2.089913 26 C 4.708383 8.689280 12.424106 6.557307 7.722808 27 C 4.970610 8.015411 11.062572 4.887665 6.626364 28 C 6.081072 9.958828 13.526680 7.471862 8.727430 29 C 6.287752 9.374804 12.282856 6.053274 7.770508 30 C 6.763470 10.270544 13.466283 7.258638 8.752085 31 C 8.193881 11.663867 14.730357 8.484793 9.987229 32 H 2.772094 2.336312 6.047746 3.301753 4.109665 33 H 3.316593 3.871643 7.430924 2.586454 2.073617 34 H 3.412158 2.283809 6.344817 3.351883 2.059544 35 H 4.371209 4.959767 6.956344 2.513384 5.186005 36 H 4.780912 3.942154 5.466442 3.089464 5.179009 37 H 3.808031 4.623008 7.074199 3.836100 5.939946 38 H 5.232236 4.594777 6.396435 0.976045 2.459532 39 H 6.472759 4.486319 4.493435 2.330191 3.869901 40 H 6.911909 2.573242 2.606734 5.833754 5.187009 41 H 8.350656 5.187911 2.590514 4.760499 5.457607 42 H 5.866600 3.401088 6.105779 4.884753 2.130107 43 H 2.453444 6.790889 11.092438 6.193330 6.702865 44 H 8.044879 6.337308 7.074849 4.632484 3.131080 45 H 4.439776 8.667329 12.658920 7.060050 7.987501 46 H 4.895008 7.392158 10.139803 3.947886 5.952612 47 H 6.782489 10.818810 14.519679 8.513852 9.642836 48 H 7.109291 9.848839 12.403140 6.198715 8.058426 6 7 8 9 10 6 N 0.000000 7 N 5.086085 0.000000 8 N 6.936347 2.250005 0.000000 9 N 7.606619 10.640006 12.606875 0.000000 10 C 3.216678 2.982712 4.496956 10.349885 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547733 2.433840 3.607640 10.364642 1.545770 13 C 4.662614 3.414856 4.395582 11.798533 1.534867 14 C 3.024357 5.387507 7.022750 10.091632 2.551549 15 C 1.293373 4.906004 6.490543 8.862262 2.557186 16 C 5.503366 4.284762 4.648967 12.889416 2.569217 17 C 5.496463 3.706556 4.730306 12.203346 2.549174 18 C 1.379944 5.997637 7.738423 6.860809 4.434166 19 C 6.833879 5.204272 5.194809 14.190367 3.858991 20 C 6.829039 4.725102 5.264768 13.560275 3.840554 21 C 6.024512 2.196521 1.320054 12.195731 3.602617 22 C 2.309579 6.497136 7.943003 7.766671 4.815497 23 C 7.382332 5.362229 5.460630 14.471749 4.324853 24 C 2.457185 6.696849 8.571180 5.386514 5.537186 25 C 6.389250 1.319905 1.353287 11.668170 4.129643 26 C 3.741229 7.889572 9.654148 4.826546 6.828448 27 C 2.830044 6.464145 8.520410 4.829514 5.580087 28 C 4.874758 8.733817 10.565361 3.505536 7.920719 29 C 4.213302 7.466120 9.536838 3.508047 6.869381 30 C 5.067518 8.547956 10.514985 2.591444 7.942319 31 C 6.467559 9.675809 11.647848 1.157166 9.262359 32 H 3.324528 4.974928 6.090344 10.929921 2.141021 33 H 2.927056 2.737090 4.160666 9.380637 2.157690 34 H 4.017195 3.305957 3.916625 11.038398 2.189877 35 H 2.791853 5.289301 7.165929 9.303386 2.824369 36 H 4.060110 5.511330 6.982417 11.051300 2.769472 37 H 3.260348 6.392718 7.981140 10.143955 3.499912 38 H 3.774053 1.948025 4.079962 9.663144 1.941808 39 H 5.275916 3.568219 4.980935 11.509327 2.712314 40 H 7.561085 6.033652 5.737544 15.024115 4.719590 41 H 7.577490 5.307973 5.861071 13.982486 4.712732 42 H 6.367757 3.225840 2.147864 12.796021 4.009181 43 H 3.351606 7.358441 8.687289 7.734501 5.835519 44 H 7.101828 2.100456 2.148729 11.838231 4.965704 45 H 4.101082 8.319974 9.929489 5.628077 7.127232 46 H 2.447076 5.699272 7.841354 5.649220 4.787552 47 H 5.840711 9.693004 11.449623 3.485114 8.903817 48 H 4.842161 7.581279 9.713772 3.489397 7.188375 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901635 3.874055 2.487046 0.000000 16 C 3.155763 3.092112 1.391419 3.839547 4.480426 17 C 3.565003 3.642734 1.393762 3.629646 4.919933 18 C 3.675779 4.427123 5.906565 4.279197 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735192 4.803305 2.435136 4.686002 6.167031 21 C 4.902051 2.535276 3.618919 6.123394 5.429183 22 C 3.916047 4.579157 6.194220 4.752283 2.437154 23 C 5.061239 5.080181 2.790017 5.189356 6.518351 24 C 4.940433 5.536886 7.038966 5.331923 3.584672 25 C 5.646631 3.480457 4.222442 6.573721 6.157774 26 C 6.167124 6.686907 8.335222 6.594942 4.727564 27 C 5.213716 5.756900 7.038781 5.382977 4.116096 28 C 7.355704 7.803432 9.433171 7.669695 5.972980 29 C 6.573778 7.020126 8.305212 6.651790 5.500027 30 C 7.534404 7.952613 9.423990 7.698232 6.299844 31 C 8.913261 9.275526 10.725573 9.009091 7.715558 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143342 2.580819 34 H 2.759201 1.088562 2.833628 4.233313 3.104926 35 H 2.162840 4.171540 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224065 2.417228 2.740486 3.772057 3.757180 39 H 3.754304 3.879386 2.126868 3.632157 4.951608 40 H 5.141136 5.074107 3.422019 5.636638 6.450425 41 H 5.619714 5.714104 3.420740 5.390124 7.028476 42 H 5.089138 2.874171 3.928325 6.399858 5.605358 43 H 4.950540 5.459992 7.196491 5.791721 3.496410 44 H 6.496733 4.463948 5.020063 7.290915 7.000547 45 H 6.353209 6.880552 8.607975 6.893746 4.856515 46 H 4.557369 5.138993 6.185353 4.630848 3.704619 47 H 8.295855 8.714888 10.420341 8.640694 6.870249 48 H 7.035103 7.438031 8.547806 6.985686 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781081 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736321 4.310491 6.802318 4.494550 4.988321 22 C 6.648287 7.298996 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639313 1.384128 1.383062 24 C 7.900629 7.800650 1.474503 9.251721 9.167429 25 C 4.866897 4.342552 7.253143 5.534458 5.064566 26 C 9.114129 9.158352 2.509402 10.477509 10.520470 27 C 8.087815 7.571484 2.481297 9.393145 8.944839 28 C 10.304469 10.148405 3.777946 11.661768 11.524998 29 C 9.405512 8.737003 3.759523 10.694419 10.101095 30 C 10.439440 9.964177 4.269390 11.764692 11.339260 31 C 11.787753 11.184372 5.703650 13.099161 12.550640 32 H 2.731914 3.837786 4.309580 3.952572 4.797539 33 H 4.128813 4.489837 3.605651 5.458304 5.741873 34 H 2.887869 4.129993 4.747967 4.162400 5.119902 35 H 4.569601 3.850077 4.088665 5.593008 5.005588 36 H 3.391548 3.002033 5.344939 4.173275 3.848727 37 H 4.554643 4.627867 4.298098 5.514637 5.573665 38 H 4.021845 2.914378 4.930275 5.079694 4.232793 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669597 4.803010 7.064678 4.355001 5.361139 43 H 7.567516 8.338521 2.208185 8.902137 9.583411 44 H 5.752697 4.892448 7.967885 6.315110 5.520080 45 H 9.242160 9.552519 2.738803 10.605488 10.886773 46 H 7.318878 6.606586 2.665639 8.581638 7.970607 47 H 11.238932 11.180432 4.653034 12.603896 12.554987 48 H 9.739578 8.813998 4.626657 10.975817 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046466 8.836926 0.000000 24 C 7.780511 2.537805 9.793662 0.000000 25 C 2.088642 7.682497 5.596336 7.929352 0.000000 26 C 8.848180 3.028592 11.093494 1.398905 9.072944 27 C 7.897177 3.766956 9.746087 1.398316 7.685935 28 C 9.869585 4.409652 12.194999 2.419412 9.880107 29 C 9.024013 4.948628 10.978594 2.418901 8.618953 30 C 9.952674 5.211614 12.147107 2.795073 9.676881 31 C 11.175423 6.622376 13.421362 4.229350 10.747223 32 H 4.942146 4.218150 4.817564 5.690651 6.035914 33 H 3.202001 3.834565 6.119974 4.612862 3.872317 34 H 2.647509 4.585004 5.105699 6.003143 4.137295 35 H 6.396330 4.855750 5.746917 4.889906 6.521387 36 H 6.154751 5.777780 4.339033 6.393334 6.578681 37 H 7.004299 4.627599 5.941665 5.361524 7.592479 38 H 3.701543 5.678126 5.130485 5.604596 3.168738 39 H 4.705653 7.289025 3.369156 7.430909 4.301063 40 H 4.995266 8.488577 2.159433 9.961145 6.273261 41 H 5.779848 9.434885 2.139223 9.848309 5.540076 42 H 1.080634 6.926514 5.144345 8.160116 3.147575 43 H 7.610362 1.079206 9.807586 2.942074 8.491262 44 H 3.132766 8.509973 6.183739 8.503867 1.080562 45 H 9.030799 2.733195 11.338000 2.159269 9.483296 46 H 7.265147 4.026330 8.837772 2.141366 6.942076 47 H 10.738928 5.071798 13.186820 3.402283 10.810969 48 H 9.323991 5.888746 11.129039 3.401798 8.685148 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135681 8.073651 7.512902 8.385550 33 H 5.714926 4.877225 6.800911 6.111563 6.975149 34 H 7.044298 6.433046 8.253242 7.736659 8.562624 35 H 6.212258 4.690088 7.152706 5.873139 7.011007 36 H 7.674942 6.365827 8.732605 7.602643 8.704883 37 H 6.501442 5.569703 7.601695 6.818377 7.743738 38 H 6.939694 5.223809 7.781745 6.292909 7.503808 39 H 8.818117 7.022832 9.700392 8.095750 9.382638 40 H 11.127626 10.211736 12.360973 11.540406 12.554145 41 H 11.225877 9.498058 12.158841 10.577498 11.867478 42 H 9.157740 8.441499 10.260355 9.624710 10.476390 43 H 2.919310 4.307852 4.252978 5.307682 5.288935 44 H 9.647157 8.110040 10.342861 8.920563 10.012782 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292594 3.274573 0.000000 34 H 9.925531 2.612026 1.778364 0.000000 35 H 8.257597 3.057096 4.236960 4.729413 0.000000 36 H 9.988280 2.501876 4.715125 4.538870 1.774128 37 H 9.058918 2.479464 4.852993 4.875061 1.772712 38 H 8.669427 4.038251 2.590202 3.468252 3.464099 39 H 10.533625 4.296510 4.529729 4.590440 3.534874 40 H 13.915550 4.479595 6.133072 4.638599 6.465430 41 H 13.016408 5.775433 6.598263 6.122229 5.566829 42 H 11.746140 4.901637 3.585895 2.547583 6.828768 43 H 6.629022 5.152920 4.678677 5.370261 5.910129 44 H 10.984882 6.968270 4.767685 5.189342 7.121371 45 H 4.580975 6.840426 5.934009 7.074771 6.670523 46 H 4.598005 5.564141 4.373585 5.917230 3.842646 47 H 2.671442 8.952586 7.697044 9.098688 8.168300 48 H 2.673004 8.039926 6.590081 8.252882 6.095054 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807042 0.000000 39 H 3.136761 4.686487 2.431169 0.000000 40 H 4.982727 6.165455 6.055319 4.945804 0.000000 41 H 4.509619 6.275374 4.785733 2.500557 4.291370 42 H 6.422511 7.178469 4.529585 5.371300 4.634896 43 H 6.812814 5.587276 6.673648 8.349926 9.327424 44 H 7.261961 8.341006 3.693475 4.687902 7.088124 45 H 7.980183 6.702381 7.475567 9.324002 11.166251 46 H 5.540266 4.967509 4.298711 6.001537 9.453431 47 H 9.715430 8.510009 8.816623 10.758849 13.264931 48 H 7.851208 7.238188 6.365979 8.066117 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241026 0.000000 43 H 10.479567 7.593001 0.000000 44 H 5.807367 4.162743 9.320955 0.000000 45 H 11.662264 9.216683 2.261775 10.139946 0.000000 46 H 8.478403 7.876630 4.774550 7.340639 4.286961 47 H 13.210008 11.081616 4.705399 11.281183 2.454514 48 H 10.520682 10.016798 6.327695 8.865381 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748642 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423426020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000296 -0.000001383 -0.000000900 2 9 0.000000199 -0.000001135 -0.000000244 3 9 -0.000000173 0.000000389 -0.000000031 4 8 0.000000072 0.000000642 0.000000225 5 7 -0.000000090 -0.000000335 0.000001425 6 7 -0.000000095 -0.000000093 -0.000000571 7 7 -0.000000163 0.000000096 0.000001417 8 7 -0.000000038 -0.000000730 0.000002451 9 7 -0.000000269 0.000001292 -0.000000033 10 6 -0.000000147 -0.000000094 0.000000150 11 6 0.000000094 -0.000000249 -0.000000856 12 6 0.000000058 -0.000000766 0.000000548 13 6 -0.000000053 0.000000106 0.000000065 14 6 -0.000000005 0.000000532 -0.000001258 15 6 0.000000254 -0.000000353 -0.000000847 16 6 0.000000279 -0.000000432 -0.000000091 17 6 -0.000000184 0.000000771 0.000000108 18 6 0.000000173 -0.000000461 -0.000000611 19 6 -0.000000151 -0.000000411 -0.000000213 20 6 -0.000000078 0.000000928 0.000000125 21 6 -0.000000169 -0.000000786 0.000001724 22 6 0.000000254 -0.000001207 -0.000000893 23 6 0.000000103 0.000000307 0.000000148 24 6 0.000000041 -0.000000102 -0.000000593 25 6 -0.000000195 0.000000063 0.000002388 26 6 0.000000144 -0.000000407 -0.000000683 27 6 -0.000000050 0.000000624 -0.000000379 28 6 0.000000037 -0.000000080 -0.000000568 29 6 -0.000000173 0.000000989 -0.000000176 30 6 -0.000000101 0.000000617 -0.000000278 31 6 0.000000026 0.000001084 -0.000000267 32 1 0.000000177 -0.000000678 -0.000000924 33 1 0.000000047 -0.000000607 0.000000620 34 1 0.000000103 -0.000001110 0.000000454 35 1 -0.000000021 0.000000894 -0.000001086 36 1 0.000000022 0.000000649 -0.000001274 37 1 0.000000130 0.000000309 -0.000001831 38 1 -0.000000224 0.000000716 0.000000769 39 1 -0.000000223 0.000001215 0.000000286 40 1 0.000000179 -0.000000843 -0.000000195 41 1 -0.000000223 0.000001419 0.000000286 42 1 0.000000090 -0.000001370 0.000001572 43 1 0.000000329 -0.000001599 -0.000000949 44 1 -0.000000328 0.000000464 0.000002735 45 1 0.000000237 -0.000000997 -0.000000890 46 1 -0.000000091 0.000000912 -0.000000217 47 1 0.000000130 -0.000000355 -0.000000644 48 1 -0.000000233 0.000001565 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000000743 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 0.000000046 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 20 22 DE= 7.87D-11 DEPred=-5.77D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 4.19D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00151 0.00313 0.00331 0.00466 0.00522 Eigenvalues --- 0.00712 0.01001 0.01184 0.01453 0.01523 Eigenvalues --- 0.01810 0.01903 0.01969 0.02101 0.02120 Eigenvalues --- 0.02172 0.02187 0.02203 0.02209 0.02218 Eigenvalues --- 0.02226 0.02228 0.02237 0.02251 0.02266 Eigenvalues --- 0.02273 0.02304 0.02312 0.02322 0.02428 Eigenvalues --- 0.02525 0.02531 0.02565 0.02928 0.03942 Eigenvalues --- 0.04829 0.04890 0.05179 0.05451 0.05596 Eigenvalues --- 0.05675 0.05837 0.05952 0.06471 0.06598 Eigenvalues --- 0.07371 0.08206 0.08335 0.09399 0.12506 Eigenvalues --- 0.14775 0.14880 0.15082 0.15956 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16073 0.16131 0.16537 0.17002 Eigenvalues --- 0.17830 0.18951 0.20316 0.21981 0.22134 Eigenvalues --- 0.22757 0.22978 0.23097 0.23918 0.24130 Eigenvalues --- 0.24217 0.24622 0.24893 0.25021 0.25038 Eigenvalues --- 0.25097 0.25754 0.25836 0.26794 0.27335 Eigenvalues --- 0.27571 0.28650 0.29036 0.30300 0.31284 Eigenvalues --- 0.31667 0.32617 0.33515 0.34495 0.34585 Eigenvalues --- 0.34668 0.34753 0.34867 0.34980 0.35233 Eigenvalues --- 0.35440 0.35513 0.35533 0.35607 0.35625 Eigenvalues --- 0.35691 0.35739 0.35753 0.35945 0.36195 Eigenvalues --- 0.36274 0.40199 0.42152 0.42602 0.42841 Eigenvalues --- 0.43243 0.44046 0.44805 0.45655 0.46273 Eigenvalues --- 0.46916 0.47105 0.47722 0.47868 0.48117 Eigenvalues --- 0.48491 0.49143 0.49551 0.50562 0.52160 Eigenvalues --- 0.52844 0.53467 0.55127 0.56260 0.61323 Eigenvalues --- 0.63478 0.65839 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.39078855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51007108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92964 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00001 -0.00001 -2.80331 D6 -0.72203 -0.00000 0.00000 -0.00001 -0.00001 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00001 -0.00001 1.39997 D8 3.11147 0.00000 0.00000 0.00001 0.00001 3.11148 D9 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00001 0.00001 -0.98770 D11 1.09961 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0.00000 0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.364022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756102 2.566248 2 9 0 -3.543372 -1.064385 1.751927 3 9 0 -7.013234 -1.084948 -1.384310 4 8 0 -0.862913 0.247586 -1.285250 5 7 0 -2.102838 2.038667 0.692613 6 7 0 1.537942 -1.033571 0.245857 7 7 0 -1.813308 2.731615 -0.432896 8 7 0 -3.461613 3.752089 0.709139 9 7 0 8.616631 1.011399 -1.643832 10 6 0 -1.550181 -0.226199 -0.152445 11 6 0 -0.892483 -1.580444 0.255426 12 6 0 -1.404823 0.801794 0.992766 13 6 0 -3.031919 -0.458066 -0.478802 14 6 0 -0.804417 -2.536414 -0.938025 15 6 0 0.471515 -1.408366 0.874406 16 6 0 -3.957967 -0.864477 0.476871 17 6 0 -3.518072 -0.274839 -1.772113 18 6 0 2.642577 -0.990303 1.071784 19 6 0 -5.295658 -1.082344 0.208427 20 6 0 -4.853738 -0.481093 -2.094454 21 6 0 -3.089101 2.662037 1.353781 22 6 0 2.397828 -1.348136 2.366187 23 6 0 -5.720275 -0.881218 -1.093517 24 6 0 3.937120 -0.570123 0.504541 25 6 0 -2.655577 3.746361 -0.377902 26 6 0 5.120654 -0.636193 1.247384 27 6 0 3.989587 -0.091570 -0.808289 28 6 0 6.324523 -0.230065 0.700052 29 6 0 5.189439 0.316198 -1.365543 30 6 0 6.364485 0.249951 -0.612515 31 6 0 7.610690 0.671298 -1.183998 32 1 0 -1.541922 -2.019601 1.017004 33 1 0 -0.345634 1.026685 1.126216 34 1 0 -1.811755 0.414555 1.925192 35 1 0 -0.142171 -2.124456 -1.698790 36 1 0 -1.790178 -2.697958 -1.378321 37 1 0 -0.409431 -3.502355 -0.615981 38 1 0 -1.040493 1.204208 -1.362722 39 1 0 -2.815938 0.030266 -2.537552 40 1 0 -5.977899 -1.396728 0.987597 41 1 0 -5.224101 -0.337073 -3.101998 42 1 0 -3.493153 2.294142 2.286072 43 1 0 3.083711 -1.389032 3.198400 44 1 0 -2.683350 4.505136 -1.146734 45 1 0 5.108732 -1.015482 2.262785 46 1 0 3.072992 -0.043859 -1.382726 47 1 0 7.237111 -0.285497 1.282088 48 1 0 5.221876 0.687727 -2.383269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416266 0.000000 3 F 8.729049 4.677216 0.000000 4 O 4.628560 4.258001 6.293799 0.000000 5 N 5.099231 3.581371 6.179204 2.942334 0.000000 6 N 2.557395 5.299901 8.705326 3.122460 4.784717 7 N 5.971810 4.709160 6.520013 2.792877 1.353061 8 N 7.173342 4.928743 6.355585 4.797121 2.186860 9 N 9.348713 12.794754 15.771960 9.517024 11.019132 10 C 3.870994 2.881319 5.665676 1.407145 2.479752 11 C 2.835718 3.087563 6.355929 2.390868 3.841101 12 C 3.691372 2.938084 6.376876 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910168 14 C 3.908872 4.111519 6.391818 2.806179 5.027549 15 C 1.748212 4.124037 7.824824 3.031005 4.306087 16 C 5.219898 1.355589 3.584307 3.731101 3.451998 17 C 6.257887 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223668 9.963736 4.401867 5.642463 19 C 6.516358 2.335213 2.342410 4.863025 4.491018 20 C 7.393015 4.105111 2.352099 4.136722 4.656649 21 C 5.972022 3.775063 6.077488 4.213072 1.341063 22 C 1.717333 5.979606 10.134277 5.148956 5.875992 23 C 7.477725 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599870 11.123986 5.187708 6.581964 25 C 7.105391 5.335506 6.583584 4.034644 2.089913 26 C 4.708383 8.689261 12.424107 6.557314 7.722790 27 C 4.970610 8.015394 11.062580 4.887666 6.626331 28 C 6.081071 9.958809 13.526683 7.471867 8.727406 29 C 6.287752 9.374786 12.282866 6.053273 7.770471 30 C 6.763470 10.270525 13.466290 7.258640 8.752052 31 C 8.193881 11.663848 14.730366 8.484794 9.987192 32 H 2.772093 2.336312 6.047739 3.301752 4.109672 33 H 3.316607 3.871642 7.430923 2.586453 2.073617 34 H 3.412158 2.283808 6.344816 3.351883 2.059544 35 H 4.371207 4.959775 6.956363 2.513377 5.186002 36 H 4.780910 3.942170 5.466457 3.089451 5.179009 37 H 3.808027 4.623015 7.074207 3.836094 5.939947 38 H 5.232250 4.594775 6.396431 0.976045 2.459533 39 H 6.472762 4.486319 4.493435 2.330193 3.869904 40 H 6.911892 2.573242 2.606734 5.833754 5.187008 41 H 8.350652 5.187911 2.590514 4.760500 5.457609 42 H 5.866594 3.401108 6.105810 4.884761 2.130107 43 H 2.453444 6.790869 11.092429 6.193341 6.702864 44 H 8.044892 6.337305 7.074841 4.632485 3.131080 45 H 4.439776 8.667310 12.658917 7.060059 7.987491 46 H 4.895008 7.392144 10.139813 3.947884 5.952576 47 H 6.782488 10.818790 14.519680 8.513858 9.642814 48 H 7.109291 9.848823 12.403153 6.198711 8.058382 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.936333 2.250005 0.000000 9 N 7.606620 10.639978 12.606817 0.000000 10 C 3.216675 2.982709 4.496962 10.349877 0.000000 11 C 2.491211 4.462685 5.936513 10.037335 1.559778 12 C 3.547719 2.433841 3.607640 10.364610 1.545770 13 C 4.662613 3.414848 4.395594 11.798531 1.534867 14 C 3.024361 5.387499 7.022757 10.091644 2.551548 15 C 1.293372 4.906007 6.490540 8.862263 2.557186 16 C 5.503361 4.284754 4.648977 12.889407 2.569216 17 C 5.496468 3.706547 4.730322 12.203356 2.549174 18 C 1.379944 5.997636 7.738406 6.860810 4.434164 19 C 6.833877 5.204262 5.194822 14.190363 3.858991 20 C 6.829045 4.725090 5.264786 13.560289 3.840554 21 C 6.024495 2.196521 1.320054 12.195674 3.602624 22 C 2.309579 6.497146 7.942994 7.766671 4.815499 23 C 7.382333 5.362217 5.460645 14.471756 4.324852 24 C 2.457185 6.696841 8.571151 5.386515 5.537183 25 C 6.389243 1.319905 1.353287 11.668130 4.129644 26 C 3.741229 7.889569 9.654120 4.826546 6.828445 27 C 2.830045 6.464123 8.520369 4.829514 5.580080 28 C 4.874758 8.733808 10.565325 3.505536 7.920715 29 C 4.213303 7.466092 9.536790 3.508047 6.869373 30 C 5.067519 8.547936 10.514939 2.591444 7.942312 31 C 6.467560 9.675784 11.647796 1.157166 9.262352 32 H 3.324528 4.974929 6.090353 10.929923 2.141022 33 H 2.927037 2.737094 4.160662 9.380597 2.157689 34 H 4.017177 3.305957 3.916625 11.038361 2.189877 35 H 2.791856 5.289292 7.165933 9.303398 2.824368 36 H 4.060113 5.511318 6.982427 11.051312 2.769470 37 H 3.260356 6.392712 7.981147 10.143976 3.499911 38 H 3.774058 1.948022 4.079966 9.663139 1.941808 39 H 5.275925 3.568212 4.980951 11.509344 2.712315 40 H 7.561080 6.033642 5.737555 15.024108 4.719589 41 H 7.577498 5.307962 5.861089 13.982507 4.712732 42 H 6.367737 3.225841 2.147864 12.795955 4.009192 43 H 3.351606 7.358453 8.687279 7.734500 5.835520 44 H 7.101823 2.100456 2.148729 11.838197 4.965704 45 H 4.101081 8.319980 9.929469 5.628078 7.127231 46 H 2.447078 5.699242 7.841313 5.649220 4.787543 47 H 5.840712 9.692998 11.449588 3.485115 8.903814 48 H 4.842163 7.581243 9.713716 3.489398 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902829 3.080938 0.000000 15 C 1.507727 2.901631 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839556 4.480420 17 C 3.565002 3.642735 1.393762 3.629649 4.919935 18 C 3.675780 4.427110 5.906563 4.279200 2.219739 19 C 4.431507 4.393604 2.446737 4.857975 5.814646 20 C 4.735192 4.803304 2.435136 4.686008 6.167032 21 C 4.902057 2.535277 3.618933 6.123402 5.429178 22 C 3.916048 4.579153 6.194218 4.752283 2.437154 23 C 5.061238 5.080180 2.790016 5.189365 6.518349 24 C 4.940433 5.536866 7.038965 5.331929 3.584672 25 C 5.646632 3.480458 4.222442 6.573720 6.157775 26 C 6.167124 6.686890 8.335220 6.594947 4.727564 27 C 5.213717 5.756871 7.038780 5.382988 4.116096 28 C 7.355705 7.803410 9.433169 7.669702 5.972980 29 C 6.573779 7.020094 8.305210 6.651803 5.500028 30 C 7.534405 7.952585 9.423989 7.698242 6.299845 31 C 8.913262 9.275495 10.725571 9.009103 7.715559 32 H 1.092992 2.824829 2.626008 2.152476 2.108997 33 H 2.802578 1.090993 3.463624 4.143338 2.580817 34 H 2.759203 1.088562 2.833629 4.233316 3.104918 35 H 2.162840 4.171535 3.551882 1.089514 2.740572 36 H 2.173435 4.244857 2.714437 1.091642 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717003 38 H 3.224066 2.417230 2.740483 3.772049 3.757188 39 H 3.754303 3.879388 2.126868 3.632155 4.951613 40 H 5.141136 5.074105 3.422019 5.636650 6.450418 41 H 5.619713 5.714105 3.420740 5.390129 7.028478 42 H 5.089148 2.874172 3.928347 6.399873 5.605351 43 H 4.950541 5.459989 7.196487 5.791721 3.496410 44 H 6.496734 4.463948 5.020061 7.290911 7.000550 45 H 6.353209 6.880541 8.607973 6.893747 4.856515 46 H 4.557371 5.138961 6.185352 4.630862 3.704620 47 H 8.295856 8.714869 10.420340 8.640700 6.870249 48 H 7.035105 7.437995 8.547804 6.985701 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628494 6.822993 0.000000 19 C 1.381645 2.781082 7.985576 0.000000 20 C 2.749745 1.389405 8.153471 2.420755 0.000000 21 C 3.736335 4.310508 6.802297 4.494566 4.988340 22 C 6.648276 7.298998 1.365074 7.994767 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900621 7.800657 1.474503 9.251716 9.167436 25 C 4.866896 4.342554 7.253137 5.534456 5.064566 26 C 9.114119 9.158359 2.509402 10.477502 10.520477 27 C 8.087808 7.571492 2.481297 9.393142 8.944850 28 C 10.304460 10.148413 3.777946 11.661761 11.525007 29 C 9.405505 8.737012 3.759524 10.694417 10.101108 30 C 10.439432 9.964186 4.269390 11.764688 11.339272 31 C 11.787745 11.184382 5.703650 13.099157 12.550653 32 H 2.731910 3.837779 4.309580 3.952567 4.797531 33 H 4.128813 4.489838 3.605635 5.458303 5.741873 34 H 2.887868 4.129994 4.747947 4.162399 5.119902 35 H 4.569612 3.850087 4.088667 5.593023 5.005602 36 H 3.391563 3.002032 5.344942 4.173292 3.848732 37 H 4.554650 4.627867 4.298105 5.514646 5.573667 38 H 4.021843 2.914375 4.930284 5.079691 4.232789 39 H 3.345376 1.082579 6.623009 3.863588 2.147196 40 H 2.150408 3.863338 8.630462 1.082310 3.406047 41 H 3.832695 2.164024 8.929266 3.394033 1.083077 42 H 3.669623 4.803035 7.064648 4.355030 5.361168 43 H 7.567503 8.338523 2.208185 8.902124 9.583409 44 H 5.752693 4.892445 7.967884 6.315105 5.520076 45 H 9.242150 9.552524 2.738803 10.605479 10.886776 46 H 7.318873 6.606595 2.665639 8.581638 7.970619 47 H 11.238922 11.180439 4.653034 12.603888 12.554995 48 H 9.739572 8.814008 4.626658 10.975817 10.147292 21 22 23 24 25 21 C 0.000000 22 C 6.871160 0.000000 23 C 5.046484 8.836920 0.000000 24 C 7.780479 2.537805 9.793664 0.000000 25 C 2.088642 7.682501 5.596335 7.929337 0.000000 26 C 8.848148 3.028592 11.093493 1.398905 9.072932 27 C 7.897135 3.766956 9.746093 1.398316 7.685906 28 C 9.869546 4.409652 12.195001 2.419412 9.880087 29 C 9.023963 4.948628 10.978600 2.418901 8.618917 30 C 9.952626 5.211614 12.147112 2.795073 9.676850 31 C 11.175370 6.622376 13.421368 4.229350 10.747187 32 H 4.942158 4.218150 4.817557 5.690651 6.035918 33 H 3.201995 3.834565 6.119973 4.612836 3.872317 34 H 2.647508 4.584991 5.105698 6.003117 4.137295 35 H 6.396335 4.855750 5.746933 4.889912 6.521383 36 H 6.154765 5.777781 4.339046 6.393340 6.578677 37 H 7.004308 4.627601 5.941672 5.361535 7.592478 38 H 3.701547 5.678140 5.130481 5.604601 3.168739 39 H 4.705669 7.289033 3.369156 7.430921 4.301066 40 H 4.995279 8.488561 2.159434 9.961136 6.273258 41 H 5.779866 9.434887 2.139224 9.848320 5.540076 42 H 1.080634 6.926490 5.144375 8.160075 3.147575 43 H 7.610347 1.079206 9.807578 2.942073 8.491267 44 H 3.132766 8.509981 6.183733 8.503858 1.080562 45 H 9.030775 2.733195 11.337997 2.159269 9.483294 46 H 7.265104 4.026330 8.837780 2.141366 6.942041 47 H 10.738890 5.071798 13.186820 3.402283 10.810953 48 H 9.323936 5.888745 11.129048 3.401798 8.685102 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135682 8.073652 7.512903 8.385551 33 H 5.714906 4.877187 6.800884 6.111521 6.975113 34 H 7.044274 6.433013 8.253213 7.736623 8.562590 35 H 6.212262 4.690100 7.152712 5.873152 7.011018 36 H 7.674946 6.365836 8.732611 7.602654 8.704892 37 H 6.501450 5.569721 7.601707 6.818397 7.743755 38 H 6.939702 5.223806 7.781750 6.292903 7.503807 39 H 8.818129 7.022846 9.700406 8.095766 9.382654 40 H 11.127614 10.211730 12.360962 11.540400 12.554137 41 H 11.225888 9.498075 12.158855 10.577517 11.867496 42 H 9.157697 8.441451 10.260304 9.624654 10.476333 43 H 2.919310 4.307851 4.252977 5.307681 5.288934 44 H 9.647153 8.110016 10.342849 8.920532 10.012758 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292556 3.274583 0.000000 34 H 9.925495 2.612036 1.778364 0.000000 35 H 8.257609 3.057096 4.236950 4.729412 0.000000 36 H 9.988291 2.501876 4.715122 4.538877 1.774128 37 H 9.058938 2.479462 4.852991 4.875065 1.772712 38 H 8.669424 4.038252 2.590204 3.468253 3.464091 39 H 10.533641 4.296504 4.529730 4.590441 3.534880 40 H 13.915542 4.479591 6.133070 4.638597 6.465446 41 H 13.016428 5.775425 6.598262 6.122229 5.566844 42 H 11.746078 4.901655 3.585888 2.547583 6.828778 43 H 6.629021 5.152919 4.678679 5.370249 5.910129 44 H 10.984852 6.968273 4.767687 5.189341 7.121366 45 H 4.580975 6.840425 5.933999 7.074752 6.670523 46 H 4.598005 5.564143 4.373540 5.917197 3.842662 47 H 2.671442 8.952586 7.697021 9.098661 8.168305 48 H 2.673004 8.039928 6.590034 8.252844 6.095070 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973559 4.807036 0.000000 39 H 3.136751 4.686483 2.431167 0.000000 40 H 4.982748 6.165466 6.055316 4.945805 0.000000 41 H 4.509620 6.275376 4.785729 2.500557 4.291370 42 H 6.422535 7.178484 4.529591 5.371322 4.634924 43 H 6.812815 5.587277 6.673664 8.349935 9.327405 44 H 7.261953 8.341002 3.693475 4.687902 7.088118 45 H 7.980184 6.702384 7.475580 9.324013 11.166237 46 H 5.540278 4.967530 4.298701 6.001551 9.453428 47 H 9.715435 8.510020 8.816630 10.758864 13.264918 48 H 7.851221 7.238212 6.365967 8.066134 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241054 0.000000 43 H 10.479569 7.592974 0.000000 44 H 5.807363 4.162743 9.320966 0.000000 45 H 11.662272 9.216647 2.261775 10.139950 0.000000 46 H 8.478421 7.876585 4.774549 7.340608 4.286962 47 H 13.210022 11.081565 4.705398 11.281174 2.454514 48 H 10.520705 10.016738 6.327694 8.865339 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748642 0.0628850 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426828599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000272 -0.000001350 -0.000000937 2 9 0.000000154 -0.000001151 -0.000000231 3 9 -0.000000053 0.000000373 -0.000000021 4 8 -0.000000043 0.000000744 0.000000264 5 7 0.000000012 -0.000000430 0.000001187 6 7 0.000000016 -0.000000040 -0.000000674 7 7 -0.000000162 0.000000206 0.000002077 8 7 -0.000000510 -0.000000515 0.000002312 9 7 -0.000000081 0.000001280 -0.000000162 10 6 -0.000000134 0.000000086 0.000000081 11 6 0.000000100 -0.000000227 -0.000000665 12 6 0.000000061 -0.000000526 0.000000622 13 6 -0.000000037 0.000000046 0.000000079 14 6 0.000000072 0.000000418 -0.000001280 15 6 0.000000118 -0.000000474 -0.000000783 16 6 0.000000062 -0.000000406 -0.000000297 17 6 -0.000000099 0.000000813 0.000000257 18 6 0.000000217 -0.000000546 -0.000000688 19 6 0.000000131 -0.000000412 -0.000000105 20 6 -0.000000130 0.000000899 0.000000143 21 6 0.000000097 -0.000001202 0.000001683 22 6 0.000000176 -0.000001088 -0.000000856 23 6 -0.000000045 0.000000264 0.000000132 24 6 0.000000052 -0.000000040 -0.000000539 25 6 0.000000036 0.000000041 0.000002150 26 6 0.000000193 -0.000000400 -0.000000678 27 6 -0.000000036 0.000000663 -0.000000373 28 6 0.000000086 -0.000000012 -0.000000698 29 6 0.000000001 0.000000959 -0.000000146 30 6 0.000000032 0.000000629 -0.000000348 31 6 -0.000000484 0.000000960 0.000000013 32 1 0.000000231 -0.000000578 -0.000000927 33 1 0.000000014 -0.000000714 0.000000631 34 1 0.000000154 -0.000001134 0.000000374 35 1 -0.000000044 0.000000899 -0.000001106 36 1 0.000000046 0.000000651 -0.000001273 37 1 0.000000112 0.000000295 -0.000001818 38 1 -0.000000201 0.000000626 0.000000784 39 1 -0.000000218 0.000001266 0.000000284 40 1 0.000000151 -0.000000861 -0.000000251 41 1 -0.000000249 0.000001421 0.000000252 42 1 0.000000008 -0.000001445 0.000001557 43 1 0.000000320 -0.000001593 -0.000000948 44 1 -0.000000328 0.000000544 0.000002708 45 1 0.000000221 -0.000000965 -0.000000898 46 1 -0.000000116 0.000000879 -0.000000227 47 1 0.000000066 -0.000000351 -0.000000676 48 1 -0.000000242 0.000001499 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000111 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 20 23 DE= -7.32D-11 DEPred=-8.36D-12 R= 8.75D+00 Trust test= 8.75D+00 RLast= 5.45D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00158 0.00280 0.00318 0.00444 0.00632 Eigenvalues --- 0.00750 0.00998 0.01181 0.01469 0.01525 Eigenvalues --- 0.01847 0.01909 0.01958 0.02106 0.02122 Eigenvalues --- 0.02173 0.02183 0.02203 0.02211 0.02225 Eigenvalues --- 0.02229 0.02231 0.02237 0.02254 0.02270 Eigenvalues --- 0.02285 0.02304 0.02312 0.02337 0.02415 Eigenvalues --- 0.02523 0.02535 0.02654 0.02926 0.03943 Eigenvalues --- 0.04864 0.04940 0.05277 0.05455 0.05596 Eigenvalues --- 0.05666 0.05875 0.05997 0.06521 0.06670 Eigenvalues --- 0.07374 0.08195 0.08335 0.09341 0.12627 Eigenvalues --- 0.13699 0.14791 0.15275 0.15939 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16082 0.16122 0.16558 0.16989 Eigenvalues --- 0.17872 0.19065 0.20333 0.21629 0.22008 Eigenvalues --- 0.22686 0.22849 0.23157 0.23933 0.24084 Eigenvalues --- 0.24213 0.24624 0.24770 0.24989 0.25027 Eigenvalues --- 0.25145 0.25720 0.25829 0.26784 0.27399 Eigenvalues --- 0.27655 0.28593 0.29116 0.30437 0.31275 Eigenvalues --- 0.31654 0.32631 0.33609 0.34411 0.34595 Eigenvalues --- 0.34667 0.34755 0.34868 0.34963 0.35251 Eigenvalues --- 0.35445 0.35514 0.35539 0.35601 0.35625 Eigenvalues --- 0.35687 0.35742 0.35749 0.35944 0.36180 Eigenvalues --- 0.36298 0.39896 0.42107 0.42198 0.42845 Eigenvalues --- 0.43222 0.43641 0.44754 0.45451 0.46206 Eigenvalues --- 0.46880 0.47101 0.47737 0.47848 0.48112 Eigenvalues --- 0.48530 0.49157 0.49636 0.50501 0.52228 Eigenvalues --- 0.52813 0.53470 0.55154 0.56242 0.61238 Eigenvalues --- 0.62942 0.66027 1.29616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.00968228D-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= 1.58043765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30365 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74315 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57961 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64354 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71040 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88078 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.420444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741706 -1.756022 2.566273 2 9 0 -3.543392 -1.064407 1.751909 3 9 0 -7.013197 -1.084998 -1.384392 4 8 0 -0.862903 0.247651 -1.285201 5 7 0 -2.102898 2.038678 0.692664 6 7 0 1.537955 -1.033542 0.245869 7 7 0 -1.813342 2.731662 -0.432814 8 7 0 -3.461743 3.752043 0.709166 9 7 0 8.616673 1.011246 -1.643911 10 6 0 -1.550183 -0.226163 -0.152417 11 6 0 -0.892471 -1.580405 0.255443 12 6 0 -1.404860 0.801817 0.992811 13 6 0 -3.031910 -0.458050 -0.478803 14 6 0 -0.804396 -2.536365 -0.938015 15 6 0 0.471526 -1.408316 0.874423 16 6 0 -3.957968 -0.864491 0.476846 17 6 0 -3.518044 -0.274814 -1.772121 18 6 0 2.642593 -0.990268 1.071793 19 6 0 -5.295651 -1.082381 0.208376 20 6 0 -4.853699 -0.481091 -2.094487 21 6 0 -3.089220 2.661992 1.353800 22 6 0 2.397841 -1.348076 2.366202 23 6 0 -5.720247 -0.881247 -1.093572 24 6 0 3.937140 -0.570122 0.504535 25 6 0 -2.655652 3.746374 -0.377836 26 6 0 5.120671 -0.636161 1.247384 27 6 0 3.989615 -0.091636 -0.808319 28 6 0 6.324545 -0.230072 0.700032 29 6 0 5.189471 0.316094 -1.365591 30 6 0 6.364516 0.249875 -0.612558 31 6 0 7.610727 0.671180 -1.184063 32 1 0 -1.541904 -2.019574 1.017021 33 1 0 -0.345676 1.026728 1.126273 34 1 0 -1.811793 0.414559 1.925229 35 1 0 -0.142169 -2.124386 -1.698784 36 1 0 -1.790158 -2.697932 -1.378300 37 1 0 -0.409380 -3.502299 -0.615983 38 1 0 -1.040492 1.204273 -1.362661 39 1 0 -2.815903 0.030317 -2.537543 40 1 0 -5.977898 -1.396787 0.987531 41 1 0 -5.224047 -0.337065 -3.102036 42 1 0 -3.493303 2.294055 2.286060 43 1 0 3.083725 -1.388970 3.198414 44 1 0 -2.683422 4.505168 -1.146649 45 1 0 5.108745 -1.015396 2.262805 46 1 0 3.073021 -0.043946 -1.382760 47 1 0 7.237131 -0.285482 1.282075 48 1 0 5.221914 0.687570 -2.383336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.729063 4.677217 0.000000 4 O 4.628534 4.257999 6.293800 0.000000 5 N 5.099208 3.581362 6.179203 2.942332 0.000000 6 N 2.557394 5.299924 8.705320 3.122459 4.784765 7 N 5.971775 4.709164 6.520037 2.792885 1.353060 8 N 7.173325 4.928708 6.355532 4.797107 2.186859 9 N 9.348718 12.794807 15.771950 9.517042 11.019274 10 C 3.870981 2.881317 5.665676 1.407144 2.479750 11 C 2.835720 3.087563 6.355924 2.390868 3.841101 12 C 3.691350 2.938084 6.376881 2.406274 1.451610 13 C 5.019700 2.367563 4.130836 2.419274 2.910163 14 C 3.908887 4.111502 6.391786 2.806191 5.027548 15 C 1.748214 4.124054 7.824823 3.030990 4.306096 16 C 5.219910 1.355590 3.584307 3.731099 3.451992 17 C 6.257883 3.611493 3.608715 2.749516 3.664703 18 C 2.536379 6.223701 9.963739 4.401859 5.642511 19 C 6.516375 2.335215 2.342410 4.863025 4.491015 20 C 7.393016 4.105109 2.352099 4.136722 4.656647 21 C 5.972011 3.775024 6.077436 4.213058 1.341063 22 C 1.717333 5.979638 10.134288 5.148936 5.876009 23 C 7.477736 3.587340 1.340824 4.990484 4.980143 24 C 3.983456 7.599909 11.123984 5.187708 6.582043 25 C 7.105362 5.335494 6.583578 4.034640 2.089912 26 C 4.708386 8.689300 12.424108 6.557306 7.722851 27 C 4.970610 8.015437 11.062571 4.887684 6.626454 28 C 6.081075 9.958852 13.526680 7.471865 8.727489 29 C 6.287753 9.374832 12.282855 6.053295 7.770609 30 C 6.763474 10.270573 13.466284 7.258652 8.752172 31 C 8.193887 11.663899 14.730358 8.484810 9.987325 32 H 2.772096 2.336313 6.047748 3.301754 4.109663 33 H 3.316579 3.871647 7.430926 2.586444 2.073616 34 H 3.412142 2.283815 6.344830 3.351882 2.059544 35 H 4.371228 4.959753 6.956306 2.513378 5.185999 36 H 4.780919 3.942137 5.466418 3.089487 5.179013 37 H 3.808049 4.623014 7.074192 3.836099 5.939948 38 H 5.232217 4.594775 6.396439 0.976044 2.459532 39 H 6.472752 4.486319 4.493435 2.330194 3.869901 40 H 6.911913 2.573241 2.606737 5.833752 5.187002 41 H 8.350651 5.187910 2.590514 4.760500 5.457607 42 H 5.866595 3.401042 6.105725 4.884740 2.130107 43 H 2.453444 6.790905 11.092445 6.193319 6.702880 44 H 8.044861 6.337298 7.074845 4.632488 3.131079 45 H 4.439781 8.667346 12.658925 7.060043 7.987522 46 H 4.895007 7.392185 10.139801 3.947916 5.952717 47 H 6.782492 10.818832 14.519680 8.513852 9.642886 48 H 7.109292 9.848871 12.403138 6.198744 8.058545 6 7 8 9 10 6 N 0.000000 7 N 5.086115 0.000000 8 N 6.936386 2.250004 0.000000 9 N 7.606620 10.640103 12.607024 0.000000 10 C 3.216689 2.982718 4.496944 10.349912 0.000000 11 C 2.491209 4.462693 5.936499 10.037331 1.559778 12 C 3.547763 2.433838 3.607639 10.364713 1.545770 13 C 4.662618 3.414862 4.395556 11.798550 1.534866 14 C 3.024346 5.387514 7.022733 10.091599 2.551548 15 C 1.293371 4.906008 6.490548 8.862263 2.557184 16 C 5.503372 4.284765 4.648935 12.889437 2.569214 17 C 5.496461 3.706568 4.730278 12.203350 2.549174 18 C 1.379945 5.997663 7.738470 6.860812 4.434176 19 C 6.833883 5.204279 5.194773 14.190383 3.858991 20 C 6.829035 4.725115 5.264736 13.560273 3.840553 21 C 6.024552 2.196522 1.320052 12.195866 3.602605 22 C 2.309578 6.497139 7.943028 7.766678 4.815498 23 C 7.382330 5.362240 5.460594 14.471755 4.324852 24 C 2.457184 6.696898 8.571257 5.386517 5.537202 25 C 6.389284 1.319905 1.353288 11.668298 4.129640 26 C 3.741229 7.889603 9.654214 4.826548 6.828458 27 C 2.830041 6.464234 8.520526 4.829516 5.580113 28 C 4.874758 8.733866 10.565450 3.505537 7.920734 29 C 4.213299 7.466220 9.536974 3.508049 6.869409 30 C 5.067518 8.548037 10.515107 2.591445 7.942342 31 C 6.467560 9.675900 11.647988 1.157166 9.262386 32 H 3.324525 4.974932 6.090330 10.929918 2.141022 33 H 2.927097 2.737078 4.160671 9.380717 2.157688 34 H 4.017221 3.305955 3.916624 11.038464 2.189880 35 H 2.791851 5.289301 7.165906 9.303360 2.824359 36 H 4.060105 5.511349 6.982398 11.051274 2.769480 37 H 3.260317 6.392725 7.981128 10.143883 3.499913 38 H 3.774066 1.948032 4.079958 9.663187 1.941809 39 H 5.275913 3.568232 4.980911 11.509326 2.712316 40 H 7.561088 6.033655 5.737506 15.024134 4.719587 41 H 7.577481 5.307988 5.861039 13.982474 4.712731 42 H 6.367797 3.225841 2.147864 12.796163 4.009163 43 H 3.351605 7.358444 8.687319 7.734511 5.835520 44 H 7.101862 2.100458 2.148728 11.838365 4.965705 45 H 4.101085 8.319982 9.929528 5.628079 7.127237 46 H 2.447071 5.699381 7.841481 5.649222 4.787584 47 H 5.840712 9.693042 11.449704 3.485116 8.903828 48 H 4.842158 7.581403 9.713931 3.489399 7.188408 11 12 13 14 15 11 C 0.000000 12 C 2.545827 0.000000 13 C 2.525073 2.529862 0.000000 14 C 1.531652 3.902832 3.080923 0.000000 15 C 1.507726 2.901642 3.874053 2.487047 0.000000 16 C 3.155760 3.092112 1.391417 3.839533 4.480427 17 C 3.564999 3.642736 1.393763 3.629633 4.919928 18 C 3.675781 4.427153 5.906571 4.279191 2.219741 19 C 4.431505 4.393608 2.446738 4.857947 5.814652 20 C 4.735186 4.803306 2.435135 4.685983 6.167025 21 C 4.902043 2.535278 3.618892 6.123377 5.429191 22 C 3.916048 4.579168 6.194222 4.752284 2.437155 23 C 5.061234 5.080183 2.790017 5.189336 6.518348 24 C 4.940432 5.536930 7.038975 5.331906 3.584671 25 C 5.646629 3.480455 4.222433 6.573717 6.157777 26 C 6.167125 6.686938 8.335228 6.594935 4.727566 27 C 5.213711 5.756968 7.038796 5.382941 4.116092 28 C 7.355704 7.803474 9.433179 7.669679 5.972981 29 C 6.573773 7.020199 8.305227 6.651751 5.500024 30 C 7.534402 7.952675 9.424004 7.698204 6.299844 31 C 8.913259 9.275594 10.725590 9.009061 7.715559 32 H 1.092993 2.824821 2.626016 2.152476 2.108998 33 H 2.802583 1.090994 3.463623 4.143349 2.580831 34 H 2.759206 1.088562 2.833637 4.233316 3.104933 35 H 2.162839 4.171538 3.551849 1.089514 2.740579 36 H 2.173436 4.244863 2.714427 1.091642 3.442831 37 H 2.164818 4.701554 4.020439 1.092140 2.716997 38 H 3.224066 2.417226 2.740487 3.772060 3.757175 39 H 3.754303 3.879388 2.126869 3.632149 4.951602 40 H 5.141131 5.074107 3.422018 5.636620 6.450426 41 H 5.619707 5.714106 3.420739 5.390104 7.028467 42 H 5.089123 2.874172 3.928286 6.399831 5.605367 43 H 4.950541 5.460002 7.196494 5.791722 3.496411 44 H 6.496736 4.463947 5.020060 7.290917 7.000552 45 H 6.353214 6.880567 8.607979 6.893753 4.856521 46 H 4.557361 5.139072 6.185370 4.630800 3.704613 47 H 8.295856 8.714923 10.420348 8.640684 6.870250 48 H 7.035096 7.438115 8.547824 6.985637 6.129594 16 17 18 19 20 16 C 0.000000 17 C 2.366242 0.000000 18 C 6.628513 6.822988 0.000000 19 C 1.381647 2.781082 7.985592 0.000000 20 C 2.749743 1.389404 8.153464 2.420754 0.000000 21 C 3.736288 4.310464 6.802368 4.494514 4.988291 22 C 6.648295 7.298993 1.365073 7.994787 8.557701 23 C 2.360534 2.382832 8.639316 1.384126 1.383063 24 C 7.900642 7.800650 1.474503 9.251732 9.167426 25 C 4.866886 4.342545 7.253179 5.534447 5.064559 26 C 9.114140 9.158351 2.509402 10.477519 10.520466 27 C 8.087832 7.571486 2.481296 9.393157 8.944836 28 C 10.304483 10.148404 3.777946 11.661780 11.524994 29 C 9.405530 8.737006 3.759523 10.694433 10.101092 30 C 10.439458 9.964179 4.269392 11.764706 11.339257 31 C 11.787773 11.184376 5.703653 13.099177 12.550638 32 H 2.731917 3.837789 4.309581 3.952575 4.797540 33 H 4.128815 4.489835 3.605689 5.458308 5.741871 34 H 2.887880 4.130003 4.747994 4.162413 5.119912 35 H 4.569576 3.850043 4.088670 5.592978 5.005548 36 H 3.391530 3.002031 5.344937 4.173252 3.848713 37 H 4.554644 4.627862 4.298072 5.514636 5.573656 38 H 4.021844 2.914381 4.930283 5.079696 4.232797 39 H 3.345375 1.082579 6.622996 3.863588 2.147195 40 H 2.150408 3.863338 8.630482 1.082310 3.406048 41 H 3.832692 2.164023 8.929252 3.394032 1.083077 42 H 3.669547 4.802971 7.064732 4.354945 5.361092 43 H 7.567526 8.338520 2.208184 8.902149 9.583410 44 H 5.752690 4.892447 7.967919 6.315104 5.520080 45 H 9.242170 9.552517 2.738804 10.605499 10.886770 46 H 7.318895 6.606590 2.665638 8.581650 7.970604 47 H 11.238944 11.180430 4.653033 12.603907 12.554983 48 H 9.739598 8.814002 4.626657 10.975831 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871203 0.000000 23 C 5.046432 8.836929 0.000000 24 C 7.780587 2.537806 9.793665 0.000000 25 C 2.088643 7.682510 5.596329 7.929415 0.000000 26 C 8.848245 3.028594 11.093496 1.398904 9.072991 27 C 7.897286 3.766958 9.746090 1.398316 7.686040 28 C 9.869671 4.409656 12.195002 2.419412 9.880175 29 C 9.024137 4.948631 10.978597 2.418901 8.619074 30 C 9.952788 5.211619 12.147111 2.795075 9.676984 31 C 11.175551 6.622383 13.421367 4.229354 10.747342 32 H 4.942131 4.218150 4.817566 5.690649 6.035910 33 H 3.202012 3.834581 6.119975 4.612917 3.872312 34 H 2.647509 4.585014 5.105711 6.003183 4.137293 35 H 6.396310 4.855762 5.746881 4.889899 6.521374 36 H 6.154731 5.777780 4.339011 6.393323 6.578684 37 H 7.004289 4.627591 5.941659 5.361479 7.592477 38 H 3.701539 5.678119 5.130488 5.604616 3.168738 39 H 4.705631 7.289020 3.369157 7.430906 4.301057 40 H 4.995227 8.488587 2.159434 9.961156 6.273248 41 H 5.779818 9.434879 2.139224 9.848300 5.540071 42 H 1.080634 6.926551 5.144292 8.160198 3.147576 43 H 7.610397 1.079206 9.807592 2.942076 8.491276 44 H 3.132765 8.509984 6.183737 8.503930 1.080562 45 H 9.030841 2.733198 11.338004 2.159269 9.483317 46 H 7.265264 4.026331 8.837775 2.141366 6.942196 47 H 10.739006 5.071801 13.186822 3.402282 10.811027 48 H 9.324134 5.888749 11.129042 3.401798 8.685296 26 27 28 29 30 26 C 0.000000 27 C 2.408674 0.000000 28 C 1.383407 2.783197 0.000000 29 C 2.781935 1.384360 2.419398 0.000000 30 C 2.406573 2.407303 1.398156 1.397201 0.000000 31 C 3.717721 3.719614 2.452821 2.453878 1.434280 32 H 6.808584 6.135675 8.073650 7.512896 8.385547 33 H 5.714965 4.877308 6.800962 6.111649 6.975221 34 H 7.044327 6.433106 8.253281 7.736724 8.562681 35 H 6.212263 4.690057 7.152701 5.873104 7.010987 36 H 7.674938 6.365801 8.732594 7.602614 8.704862 37 H 6.501412 5.569629 7.601652 6.818297 7.743674 38 H 6.939702 5.223854 7.781762 6.292958 7.503843 39 H 8.818111 7.022831 9.700386 8.095750 9.382636 40 H 11.127637 10.211748 12.360986 11.540419 12.554161 41 H 11.225868 9.498049 12.158830 10.577486 11.867467 42 H 9.157815 8.441609 10.260450 9.624835 10.476509 43 H 2.919313 4.307856 4.252984 5.307688 5.288942 44 H 9.647203 8.110148 10.342930 8.920691 10.012889 45 H 1.083994 3.396703 2.130062 3.865830 3.383133 46 H 3.385447 1.082775 3.865886 2.146925 3.393152 47 H 2.145595 3.866999 1.083816 3.400726 2.153532 48 H 3.865830 2.146253 3.400738 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292673 3.274577 0.000000 34 H 9.925595 2.612027 1.778364 0.000000 35 H 8.257574 3.057096 4.236966 4.729414 0.000000 36 H 9.988257 2.501872 4.715136 4.538874 1.774128 37 H 9.058850 2.479473 4.852999 4.875069 1.772711 38 H 8.669468 4.038253 2.590189 3.468252 3.464092 39 H 10.533624 4.296516 4.529724 4.590448 3.534843 40 H 13.915568 4.479595 6.133073 4.638607 6.465402 41 H 13.016397 5.775434 6.598259 6.122239 5.566787 42 H 11.746274 4.901613 3.585914 2.547583 6.828741 43 H 6.629032 5.152920 4.678692 5.370271 5.910142 44 H 10.985007 6.968270 4.767680 5.189341 7.121363 45 H 4.580977 6.840431 5.934028 7.074784 6.670543 46 H 4.598007 5.564134 4.373681 5.917299 3.842596 47 H 2.671443 8.952585 7.697086 9.098721 8.168301 48 H 2.673005 8.039919 6.590178 8.252957 6.095006 36 37 38 39 40 36 H 0.000000 37 H 1.770503 0.000000 38 H 3.973593 4.807041 0.000000 39 H 3.136772 4.686482 2.431174 0.000000 40 H 4.982701 6.165454 6.055319 4.945805 0.000000 41 H 4.509607 6.275363 4.785737 2.500555 4.291371 42 H 6.422474 7.178450 4.529578 5.371269 4.634835 43 H 6.812814 5.587269 6.673640 8.349922 9.327436 44 H 7.261972 8.341007 3.693480 4.687903 7.088115 45 H 7.980190 6.702374 7.475564 9.323996 11.166263 46 H 5.540231 4.967420 4.298772 6.001538 9.453443 47 H 9.715423 8.509974 8.816634 10.758843 13.264943 48 H 7.851170 7.238094 6.366042 8.066118 11.880365 41 42 43 44 45 41 H 0.000000 42 H 6.240981 0.000000 43 H 10.479563 7.593047 0.000000 44 H 5.807369 4.162743 9.320967 0.000000 45 H 11.662257 9.216737 2.261775 10.139964 0.000000 46 H 8.478393 7.876744 4.774553 7.340764 4.286961 47 H 13.209997 11.081706 4.705403 11.281240 2.454513 48 H 10.520670 10.016939 6.327701 8.865539 4.949700 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480728 4.294550 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8414133743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000002 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2789 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000266 -0.000001528 -0.000001335 2 9 -0.000000093 -0.000001000 -0.000000843 3 9 0.000000007 0.000000348 0.000000085 4 8 0.000000247 0.000000534 -0.000000549 5 7 0.000000007 -0.000001228 0.000001671 6 7 0.000001575 0.000000600 -0.000001730 7 7 0.000000173 0.000000391 0.000001114 8 7 -0.000000372 0.000000437 0.000001759 9 7 0.000000689 0.000001586 -0.000000544 10 6 -0.000000236 -0.000000061 0.000000482 11 6 -0.000000438 0.000000099 -0.000000031 12 6 -0.000000096 -0.000000612 0.000000993 13 6 0.000000043 0.000000406 -0.000000878 14 6 0.000000488 0.000000107 -0.000001758 15 6 -0.000000221 -0.000001226 0.000000687 16 6 -0.000000970 -0.000000944 0.000001193 17 6 -0.000000125 0.000000738 0.000000349 18 6 -0.000001015 -0.000001160 -0.000001393 19 6 0.000001374 -0.000000326 0.000000844 20 6 -0.000000442 0.000000919 0.000000358 21 6 0.000000706 -0.000002016 0.000002093 22 6 0.000000418 -0.000000901 -0.000000312 23 6 -0.000000041 0.000000602 -0.000001067 24 6 -0.000000063 0.000000257 -0.000000549 25 6 -0.000001186 0.000000465 0.000002845 26 6 0.000000786 -0.000000783 -0.000000083 27 6 -0.000000112 0.000000916 -0.000000934 28 6 0.000000459 -0.000000310 0.000000364 29 6 -0.000000157 0.000001058 -0.000000444 30 6 0.000000244 0.000000913 -0.000001084 31 6 -0.000001961 0.000000462 0.000000828 32 1 0.000000456 -0.000000402 -0.000001284 33 1 -0.000000129 -0.000000608 0.000000816 34 1 0.000000169 -0.000001363 0.000000235 35 1 -0.000000064 0.000000917 -0.000001147 36 1 0.000000158 0.000000797 -0.000001093 37 1 -0.000000101 0.000000518 -0.000001611 38 1 -0.000000248 0.000000789 0.000000898 39 1 -0.000000104 0.000001146 0.000000281 40 1 -0.000000038 -0.000000917 -0.000000294 41 1 -0.000000368 0.000001423 0.000000144 42 1 0.000000123 -0.000001181 0.000001488 43 1 0.000000222 -0.000001476 -0.000000968 44 1 -0.000000045 0.000000329 0.000002528 45 1 0.000000213 -0.000000798 -0.000001275 46 1 0.000000153 0.000000885 -0.000000128 47 1 0.000000043 -0.000000348 -0.000000681 48 1 -0.000000395 0.000001545 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001405 RMS 0.000000266 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 9.87D-11 DEPred=-8.42D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00179 0.00297 0.00318 0.00397 0.00547 Eigenvalues --- 0.00697 0.00990 0.01168 0.01504 0.01526 Eigenvalues --- 0.01833 0.01894 0.01982 0.02099 0.02121 Eigenvalues --- 0.02173 0.02184 0.02199 0.02211 0.02225 Eigenvalues --- 0.02228 0.02229 0.02238 0.02256 0.02271 Eigenvalues --- 0.02281 0.02304 0.02313 0.02333 0.02469 Eigenvalues --- 0.02507 0.02532 0.02610 0.02932 0.03949 Eigenvalues --- 0.04850 0.04907 0.05241 0.05461 0.05604 Eigenvalues --- 0.05688 0.05849 0.05981 0.06452 0.06663 Eigenvalues --- 0.07325 0.08160 0.08340 0.09414 0.12537 Eigenvalues --- 0.14140 0.14911 0.15463 0.15964 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16040 0.16093 0.16150 0.16631 0.16957 Eigenvalues --- 0.17818 0.19006 0.20401 0.21974 0.22226 Eigenvalues --- 0.22802 0.23018 0.23238 0.23988 0.24131 Eigenvalues --- 0.24260 0.24624 0.24858 0.25015 0.25097 Eigenvalues --- 0.25167 0.25767 0.25838 0.26844 0.27518 Eigenvalues --- 0.27930 0.28619 0.29157 0.30414 0.31294 Eigenvalues --- 0.31716 0.32743 0.33797 0.34557 0.34621 Eigenvalues --- 0.34671 0.34765 0.34848 0.34989 0.35265 Eigenvalues --- 0.35451 0.35512 0.35528 0.35602 0.35629 Eigenvalues --- 0.35707 0.35732 0.35788 0.35980 0.36175 Eigenvalues --- 0.36358 0.40665 0.42169 0.42718 0.43025 Eigenvalues --- 0.43195 0.44431 0.44842 0.45597 0.46274 Eigenvalues --- 0.46797 0.47100 0.47776 0.48009 0.48152 Eigenvalues --- 0.48566 0.49273 0.50097 0.50591 0.52100 Eigenvalues --- 0.52885 0.53345 0.55066 0.56320 0.61447 Eigenvalues --- 0.63629 0.66223 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.40833212D-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: 0.64507 0.35493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 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D115 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.394085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756048 2.566265 2 9 0 -3.543391 -1.064403 1.751912 3 9 0 -7.013207 -1.084976 -1.384375 4 8 0 -0.862903 0.247628 -1.285214 5 7 0 -2.102876 2.038671 0.692652 6 7 0 1.537951 -1.033553 0.245863 7 7 0 -1.813325 2.731646 -0.432835 8 7 0 -3.461697 3.752057 0.709161 9 7 0 8.616656 1.011296 -1.643890 10 6 0 -1.550182 -0.226177 -0.152424 11 6 0 -0.892476 -1.580420 0.255441 12 6 0 -1.404850 0.801804 0.992800 13 6 0 -3.031912 -0.458056 -0.478803 14 6 0 -0.804405 -2.536387 -0.938012 15 6 0 0.471523 -1.408335 0.874419 16 6 0 -3.957970 -0.864487 0.476851 17 6 0 -3.518050 -0.274819 -1.772120 18 6 0 2.642587 -0.990279 1.071787 19 6 0 -5.295654 -1.082368 0.208386 20 6 0 -4.853709 -0.481086 -2.094481 21 6 0 -3.089179 2.662004 1.353797 22 6 0 2.397838 -1.348090 2.366197 23 6 0 -5.720255 -0.881233 -1.093561 24 6 0 3.937133 -0.570119 0.504534 25 6 0 -2.655622 3.746369 -0.377852 26 6 0 5.120665 -0.636164 1.247383 27 6 0 3.989605 -0.091617 -0.808314 28 6 0 6.324536 -0.230062 0.700038 29 6 0 5.189460 0.316126 -1.365581 30 6 0 6.364504 0.249902 -0.612547 31 6 0 7.610712 0.671219 -1.184045 32 1 0 -1.541910 -2.019582 1.017020 33 1 0 -0.345665 1.026707 1.126265 34 1 0 -1.811788 0.414550 1.925218 35 1 0 -0.142167 -2.124421 -1.698779 36 1 0 -1.790167 -2.697941 -1.378303 37 1 0 -0.409407 -3.502324 -0.615971 38 1 0 -1.040489 1.204250 -1.362676 39 1 0 -2.815909 0.030303 -2.537546 40 1 0 -5.977902 -1.396768 0.987543 41 1 0 -5.224060 -0.337059 -3.102029 42 1 0 -3.493255 2.294081 2.286066 43 1 0 3.083722 -1.388980 3.198408 44 1 0 -2.683388 4.505158 -1.146671 45 1 0 5.108739 -1.015412 2.262799 46 1 0 3.073012 -0.043924 -1.382755 47 1 0 7.237122 -0.285475 1.282079 48 1 0 5.221901 0.687614 -2.383321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416287 0.000000 3 F 8.729064 4.677216 0.000000 4 O 4.628540 4.258001 6.293799 0.000000 5 N 5.099212 3.581366 6.179204 2.942333 0.000000 6 N 2.557395 5.299921 8.705322 3.122455 4.784747 7 N 5.971782 4.709165 6.520031 2.792883 1.353061 8 N 7.173329 4.928722 6.355550 4.797112 2.186860 9 N 9.348714 12.794793 15.771948 9.517031 11.019224 10 C 3.870985 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087563 6.355928 2.390869 3.841099 12 C 3.691355 2.938084 6.376878 2.406277 1.451609 13 C 5.019703 2.367564 4.130835 2.419274 2.910165 14 C 3.908880 4.111504 6.391796 2.806192 5.027549 15 C 1.748212 4.124054 7.824826 3.030994 4.306092 16 C 5.219912 1.355589 3.584306 3.731101 3.451995 17 C 6.257886 3.611493 3.608715 2.749515 3.664704 18 C 2.536379 6.223695 9.963738 4.401856 5.642491 19 C 6.516375 2.335213 2.342410 4.863025 4.491017 20 C 7.393020 4.105110 2.352099 4.136721 4.656647 21 C 5.972013 3.775038 6.077453 4.213062 1.341063 22 C 1.717332 5.979634 10.134288 5.148937 5.875996 23 C 7.477738 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599901 11.123983 5.187702 6.582013 25 C 7.105368 5.335500 6.583581 4.034642 2.089913 26 C 4.708383 8.689292 12.424107 6.557303 7.722824 27 C 4.970610 8.015429 11.062572 4.887674 6.626414 28 C 6.081072 9.958843 13.526679 7.471860 8.727456 29 C 6.287753 9.374823 12.282855 6.053284 7.770564 30 C 6.763471 10.270562 13.466283 7.258643 8.752129 31 C 8.193882 11.663886 14.730356 8.484799 9.987278 32 H 2.772095 2.336312 6.047750 3.301753 4.109661 33 H 3.316579 3.871644 7.430925 2.586451 2.073616 34 H 3.412149 2.283810 6.344821 3.351883 2.059544 35 H 4.371217 4.959761 6.956327 2.513387 5.186007 36 H 4.780915 3.942142 5.466429 3.089476 5.179009 37 H 3.808040 4.623005 7.074192 3.836103 5.939946 38 H 5.232223 4.594776 6.396436 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869901 40 H 6.911915 2.573242 2.606735 5.833754 5.187006 41 H 8.350655 5.187911 2.590514 4.760500 5.457608 42 H 5.866595 3.401066 6.105754 4.884748 2.130106 43 H 2.453443 6.790900 11.092443 6.193320 6.702866 44 H 8.044865 6.337302 7.074845 4.632485 3.131080 45 H 4.439776 8.667338 12.658922 7.060041 7.987502 46 H 4.895009 7.392178 10.139803 3.947904 5.952675 47 H 6.782489 10.818823 14.519679 8.513848 9.642855 48 H 7.109292 9.848860 12.403138 6.198731 8.058494 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606618 10.640055 12.606951 0.000000 10 C 3.216684 2.982715 4.496950 10.349899 0.000000 11 C 2.491210 4.462689 5.936503 10.037332 1.559777 12 C 3.547750 2.433840 3.607639 10.364681 1.545770 13 C 4.662616 3.414859 4.395569 11.798541 1.534867 14 C 3.024351 5.387513 7.022742 10.091616 2.551549 15 C 1.293372 4.906005 6.490546 8.862262 2.557185 16 C 5.503370 4.284764 4.648950 12.889427 2.569216 17 C 5.496461 3.706562 4.730292 12.203346 2.549174 18 C 1.379944 5.997646 7.738445 6.860810 4.434169 19 C 6.833882 5.204275 5.194790 14.190375 3.858991 20 C 6.829037 4.725108 5.264751 13.560272 3.840554 21 C 6.024533 2.196521 1.320053 12.195800 3.602610 22 C 2.309579 6.497131 7.943011 7.766673 4.815496 23 C 7.382331 5.362234 5.460611 14.471750 4.324852 24 C 2.457185 6.696871 8.571217 5.386515 5.537194 25 C 6.389267 1.319905 1.353287 11.668236 4.129641 26 C 3.741230 7.889581 9.654175 4.826546 6.828451 27 C 2.830043 6.464194 8.520473 4.829514 5.580102 28 C 4.874759 8.733837 10.565402 3.505536 7.920726 29 C 4.213301 7.466174 9.536912 3.508047 6.869397 30 C 5.067518 8.547996 10.515047 2.591444 7.942330 31 C 6.467559 9.675854 11.647919 1.157166 9.262372 32 H 3.324527 4.974928 6.090335 10.929919 2.141021 33 H 2.927078 2.737085 4.160669 9.380682 2.157690 34 H 4.017211 3.305956 3.916625 11.038436 2.189878 35 H 2.791850 5.289308 7.165923 9.303372 2.824368 36 H 4.060107 5.511339 6.982406 11.051287 2.769475 37 H 3.260336 6.392723 7.981134 10.143925 3.499912 38 H 3.774058 1.948029 4.079960 9.663165 1.941808 39 H 5.275912 3.568226 4.980924 11.509323 2.712315 40 H 7.561089 6.033654 5.737525 15.024126 4.719589 41 H 7.577484 5.307980 5.861054 13.982476 4.712732 42 H 6.367779 3.225840 2.147864 12.796094 4.009172 43 H 3.351606 7.358434 8.687297 7.734504 5.835517 44 H 7.101843 2.100456 2.148729 11.838298 4.965704 45 H 4.101084 8.319967 9.929498 5.628077 7.127231 46 H 2.447074 5.699335 7.841428 5.649219 4.787572 47 H 5.840712 9.693015 11.449656 3.485115 8.903821 48 H 4.842160 7.581350 9.713862 3.489397 7.188395 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080929 0.000000 15 C 1.507727 2.901639 3.874055 2.487046 0.000000 16 C 3.155763 3.092112 1.391419 3.839539 4.480429 17 C 3.565002 3.642735 1.393762 3.629641 4.919931 18 C 3.675780 4.427138 5.906567 4.279194 2.219740 19 C 4.431507 4.393606 2.446737 4.857954 5.814653 20 C 4.735191 4.803305 2.435136 4.685994 6.167029 21 C 4.902046 2.535276 3.618905 6.123385 5.429187 22 C 3.916048 4.579159 6.194221 4.752284 2.437154 23 C 5.061237 5.080181 2.790017 5.189346 6.518351 24 C 4.940433 5.536909 7.038970 5.331916 3.584672 25 C 5.646629 3.480457 4.222437 6.573721 6.157775 26 C 6.167124 6.686920 8.335224 6.594941 4.727564 27 C 5.213715 5.756940 7.038790 5.382960 4.116095 28 C 7.355705 7.803452 9.433174 7.669690 5.972981 29 C 6.573777 7.020169 8.305221 6.651772 5.500026 30 C 7.534403 7.952647 9.423997 7.698220 6.299844 31 C 8.913260 9.275563 10.725581 9.009077 7.715558 32 H 1.092992 2.824817 2.626016 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143346 2.580824 34 H 2.759202 1.088562 2.833631 4.233312 3.104931 35 H 2.162840 4.171543 3.551865 1.089514 2.740574 36 H 2.173435 4.244858 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717000 38 H 3.224066 2.417228 2.740486 3.772061 3.757177 39 H 3.754304 3.879388 2.126869 3.632155 4.951605 40 H 5.141135 5.074107 3.422018 5.636627 6.450428 41 H 5.619713 5.714105 3.420740 5.390117 7.028473 42 H 5.089130 2.874171 3.928307 6.399844 5.605363 43 H 4.950540 5.459993 7.196491 5.791722 3.496410 44 H 6.496733 4.463947 5.020060 7.290917 7.000548 45 H 6.353211 6.880553 8.607975 6.893753 4.856517 46 H 4.557367 5.139043 6.185364 4.630824 3.704618 47 H 8.295856 8.714903 10.420344 8.640693 6.870250 48 H 7.035101 7.438082 8.547817 6.985661 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822987 0.000000 19 C 1.381646 2.781082 7.985588 0.000000 20 C 2.749744 1.389405 8.153464 2.420755 0.000000 21 C 3.736304 4.310477 6.802341 4.494532 4.988306 22 C 6.648292 7.298994 1.365074 7.994784 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900637 7.800648 1.474503 9.251727 9.167426 25 C 4.866891 4.342548 7.253158 5.534451 5.064561 26 C 9.114135 9.158350 2.509402 10.477514 10.520467 27 C 8.087826 7.571485 2.481297 9.393152 8.944837 28 C 10.304477 10.148403 3.777946 11.661774 11.524995 29 C 9.405524 8.737004 3.759524 10.694428 10.101093 30 C 10.439450 9.964177 4.269390 11.764700 11.339257 31 C 11.787764 11.184372 5.703650 13.099169 12.550637 32 H 2.731917 3.837790 4.309580 3.952575 4.797543 33 H 4.128814 4.489837 3.605669 5.458305 5.741873 34 H 2.887871 4.129996 4.747983 4.162403 5.119905 35 H 4.569590 3.850064 4.088665 5.592994 5.005572 36 H 3.391537 3.002032 5.344937 4.173260 3.848720 37 H 4.554640 4.627865 4.298089 5.514631 5.573660 38 H 4.021845 2.914379 4.930276 5.079694 4.232794 39 H 3.345376 1.082579 6.622994 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406047 41 H 3.832694 2.164024 8.929254 3.394033 1.083077 42 H 3.669573 4.802992 7.064704 4.354975 5.361117 43 H 7.567522 8.338519 2.208185 8.902145 9.583410 44 H 5.752693 4.892446 7.967898 6.315106 5.520078 45 H 9.242164 9.552515 2.738804 10.605493 10.886770 46 H 7.318891 6.606589 2.665639 8.581647 7.970606 47 H 11.238938 11.180429 4.653034 12.603902 12.554984 48 H 9.739591 8.814000 4.626657 10.975826 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871184 0.000000 23 C 5.046449 8.836929 0.000000 24 C 7.780548 2.537805 9.793663 0.000000 25 C 2.088642 7.682498 5.596331 7.929381 0.000000 26 C 8.848207 3.028592 11.093494 1.398904 9.072961 27 C 7.897236 3.766957 9.746089 1.398316 7.685992 28 C 9.869625 4.409652 12.195000 2.419412 9.880136 29 C 9.024081 4.948629 10.978595 2.418901 8.619019 30 C 9.952732 5.211615 12.147108 2.795073 9.676933 31 C 11.175488 6.622378 13.421363 4.229350 10.747284 32 H 4.942136 4.218150 4.817568 5.690650 6.035910 33 H 3.202005 3.834566 6.119974 4.612891 3.872316 34 H 2.647509 4.585009 5.105703 6.003166 4.137295 35 H 6.396325 4.855754 5.746901 4.889902 6.521386 36 H 6.154739 5.777781 4.339021 6.393329 6.578681 37 H 7.004292 4.627599 5.941659 5.361508 7.592478 38 H 3.701541 5.678118 5.130485 5.604603 3.168738 39 H 4.705643 7.289020 3.369156 7.430904 4.301060 40 H 4.995247 8.488585 2.159434 9.961153 6.273254 41 H 5.779833 9.434882 2.139224 9.848303 5.540072 42 H 1.080634 6.926529 5.144320 8.160157 3.147575 43 H 7.610373 1.079206 9.807590 2.942075 8.491261 44 H 3.132766 8.509971 6.183736 8.503894 1.080562 45 H 9.030810 2.733194 11.338001 2.159269 9.483296 46 H 7.265216 4.026332 8.837775 2.141366 6.942146 47 H 10.738961 5.071798 13.186820 3.402283 10.810991 48 H 9.324072 5.888747 11.129040 3.401798 8.685232 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714942 4.877275 6.800935 6.111614 6.975189 34 H 7.044313 6.433083 8.253263 7.736699 8.562657 35 H 6.212261 4.690071 7.152704 5.873120 7.010997 36 H 7.674942 6.365813 8.732601 7.602628 8.704872 37 H 6.501435 5.569671 7.601682 6.818342 7.743712 38 H 6.939693 5.223833 7.781750 6.292935 7.503825 39 H 8.818110 7.022830 9.700386 8.095748 9.382634 40 H 11.127633 10.211745 12.360981 11.540415 12.554155 41 H 11.225871 9.498052 12.158833 10.577490 11.867470 42 H 9.157773 8.441560 10.260400 9.624779 10.476451 43 H 2.919309 4.307854 4.252979 5.307685 5.288937 44 H 9.647172 8.110096 10.342888 8.920631 10.012833 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292638 3.274570 0.000000 34 H 9.925568 2.612021 1.778364 0.000000 35 H 8.257584 3.057097 4.236968 4.729415 0.000000 36 H 9.988268 2.501874 4.715129 4.538867 1.774128 37 H 9.058890 2.479465 4.852996 4.875060 1.772712 38 H 8.669447 4.038251 2.590199 3.468253 3.464102 39 H 10.533621 4.296515 4.529728 4.590443 3.534864 40 H 13.915560 4.479597 6.133072 4.638601 6.465417 41 H 13.016400 5.775437 6.598262 6.122232 5.566813 42 H 11.746209 4.901623 3.585902 2.547583 6.828758 43 H 6.629024 5.152920 4.678677 5.370265 5.910134 44 H 10.984943 6.968268 4.767684 5.189341 7.121373 45 H 4.580975 6.840428 5.934010 7.074775 6.670534 46 H 4.598004 5.564139 4.373646 5.917275 3.842618 47 H 2.671442 8.952586 7.697062 9.098705 8.168302 48 H 2.673004 8.039924 6.590142 8.252930 6.095028 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973582 4.807044 0.000000 39 H 3.136767 4.686486 2.431171 0.000000 40 H 4.982711 6.165449 6.055319 4.945805 0.000000 41 H 4.509614 6.275370 4.785734 2.500557 4.291371 42 H 6.422491 7.178457 4.529582 5.371286 4.634868 43 H 6.812815 5.587277 6.673638 8.349921 9.327434 44 H 7.261965 8.341007 3.693476 4.687902 7.088119 45 H 7.980189 6.702386 7.475558 9.323995 11.166258 46 H 5.540246 4.967467 4.298747 6.001537 9.453441 47 H 9.715429 8.510001 8.816624 10.758843 13.264939 48 H 7.851187 7.238145 6.366015 8.066117 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241005 0.000000 43 H 10.479565 7.593018 0.000000 44 H 5.807366 4.162743 9.320951 0.000000 45 H 11.662258 9.216701 2.261772 10.139942 0.000000 46 H 8.478397 7.876698 4.774552 7.340710 4.286962 47 H 13.210001 11.081655 4.705399 11.281202 2.454513 48 H 10.520674 10.016878 6.327698 8.865469 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418832340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2829 2483. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000220 -0.000001303 -0.000000956 2 9 0.000000190 -0.000001150 -0.000000160 3 9 0.000000010 0.000000399 0.000000033 4 8 -0.000000075 0.000000556 0.000000207 5 7 -0.000000045 -0.000000464 0.000001438 6 7 0.000000320 -0.000000154 -0.000000704 7 7 -0.000000045 0.000000194 0.000001301 8 7 -0.000000119 -0.000000828 0.000002245 9 7 -0.000000162 0.000001286 -0.000000084 10 6 -0.000000036 -0.000000041 0.000000059 11 6 0.000000024 -0.000000199 -0.000000837 12 6 0.000000092 -0.000000655 0.000000596 13 6 0.000000013 0.000000182 -0.000000092 14 6 0.000000072 0.000000449 -0.000001385 15 6 0.000000081 -0.000000425 -0.000000558 16 6 -0.000000015 -0.000000498 -0.000000096 17 6 -0.000000152 0.000000791 0.000000191 18 6 -0.000000001 -0.000000388 -0.000000792 19 6 0.000000103 -0.000000381 -0.000000096 20 6 -0.000000162 0.000000874 0.000000221 21 6 -0.000000145 -0.000000737 0.000001779 22 6 0.000000350 -0.000001210 -0.000000827 23 6 -0.000000085 0.000000301 -0.000000062 24 6 0.000000101 -0.000000078 -0.000000532 25 6 -0.000000303 0.000000132 0.000002667 26 6 0.000000106 -0.000000441 -0.000000741 27 6 -0.000000126 0.000000640 -0.000000300 28 6 0.000000007 -0.000000120 -0.000000436 29 6 -0.000000145 0.000000964 -0.000000160 30 6 0.000000016 0.000000654 -0.000000381 31 6 -0.000000157 0.000001055 -0.000000176 32 1 0.000000183 -0.000000686 -0.000000934 33 1 0.000000055 -0.000000592 0.000000662 34 1 0.000000086 -0.000001180 0.000000443 35 1 -0.000000040 0.000000933 -0.000001059 36 1 0.000000036 0.000000665 -0.000001251 37 1 0.000000110 0.000000330 -0.000001801 38 1 -0.000000179 0.000000716 0.000000820 39 1 -0.000000162 0.000001226 0.000000307 40 1 0.000000140 -0.000000861 -0.000000248 41 1 -0.000000251 0.000001419 0.000000272 42 1 0.000000037 -0.000001382 0.000001553 43 1 0.000000316 -0.000001584 -0.000000973 44 1 -0.000000284 0.000000445 0.000002681 45 1 0.000000213 -0.000000965 -0.000000922 46 1 -0.000000101 0.000000889 -0.000000208 47 1 0.000000138 -0.000000328 -0.000000680 48 1 -0.000000226 0.000001549 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000742 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 0.000000048 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 20 25 DE= -4.59D-11 DEPred=-5.39D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00220 0.00304 0.00405 0.00490 Eigenvalues --- 0.00629 0.01004 0.01208 0.01516 0.01535 Eigenvalues --- 0.01834 0.01902 0.01952 0.02099 0.02120 Eigenvalues --- 0.02172 0.02185 0.02203 0.02210 0.02225 Eigenvalues --- 0.02228 0.02230 0.02238 0.02258 0.02271 Eigenvalues --- 0.02290 0.02306 0.02313 0.02336 0.02456 Eigenvalues --- 0.02525 0.02535 0.02591 0.02929 0.03956 Eigenvalues --- 0.04859 0.04913 0.05270 0.05464 0.05599 Eigenvalues --- 0.05688 0.05876 0.06010 0.06577 0.06649 Eigenvalues --- 0.07383 0.08212 0.08337 0.09348 0.12562 Eigenvalues --- 0.14152 0.14972 0.15303 0.15970 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16044 0.16090 0.16173 0.16648 0.17077 Eigenvalues --- 0.17854 0.19089 0.20829 0.21976 0.22212 Eigenvalues --- 0.22786 0.23060 0.23173 0.24081 0.24145 Eigenvalues --- 0.24201 0.24636 0.24755 0.25022 0.25045 Eigenvalues --- 0.25212 0.25770 0.25823 0.26817 0.27498 Eigenvalues --- 0.27761 0.28593 0.29332 0.30637 0.31351 Eigenvalues --- 0.31788 0.32693 0.33812 0.34564 0.34652 Eigenvalues --- 0.34671 0.34775 0.34840 0.35003 0.35265 Eigenvalues --- 0.35462 0.35515 0.35544 0.35627 0.35649 Eigenvalues --- 0.35706 0.35742 0.35792 0.35990 0.36225 Eigenvalues --- 0.36348 0.40891 0.42183 0.42812 0.42921 Eigenvalues --- 0.43128 0.43843 0.44864 0.45622 0.46324 Eigenvalues --- 0.46839 0.47104 0.47771 0.47923 0.48208 Eigenvalues --- 0.48625 0.49260 0.49884 0.50501 0.52196 Eigenvalues --- 0.52850 0.53385 0.55153 0.56267 0.61418 Eigenvalues --- 0.64026 0.66356 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.79672584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76033 0.23967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 0.00000 -0.00000 1.89282 A23 1.87598 0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 -0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 -0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 -0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 0.00000 2.21042 A48 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 -0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 0.00000 -0.00000 1.92902 A55 2.14369 0.00000 -0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 -0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 -0.00000 0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 0.00000 -0.00000 0.00000 -0.00000 2.08423 A62 2.13007 0.00000 -0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 -0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 -0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 -0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 -0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 -0.00000 0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 A85 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 -0.00000 0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 -0.00000 0.00000 -0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 -0.00000 0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13134 D5 -2.80331 -0.00000 -0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72203 0.00000 0.00000 -0.00000 -0.00000 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D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.450488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756024 2.566270 2 9 0 -3.543392 -1.064407 1.751909 3 9 0 -7.013202 -1.084988 -1.384385 4 8 0 -0.862903 0.247641 -1.285208 5 7 0 -2.102890 2.038674 0.692660 6 7 0 1.537955 -1.033549 0.245863 7 7 0 -1.813342 2.731652 -0.432825 8 7 0 -3.461723 3.752049 0.709169 9 7 0 8.616669 1.011261 -1.643900 10 6 0 -1.550183 -0.226169 -0.152421 11 6 0 -0.892472 -1.580411 0.255442 12 6 0 -1.404857 0.801810 0.992807 13 6 0 -3.031912 -0.458053 -0.478804 14 6 0 -0.804398 -2.536375 -0.938014 15 6 0 0.471526 -1.408324 0.874420 16 6 0 -3.957970 -0.864490 0.476848 17 6 0 -3.518047 -0.274816 -1.772121 18 6 0 2.642590 -0.990270 1.071788 19 6 0 -5.295652 -1.082376 0.208380 20 6 0 -4.853704 -0.481088 -2.094486 21 6 0 -3.089199 2.661998 1.353804 22 6 0 2.397839 -1.348072 2.366200 23 6 0 -5.720251 -0.881240 -1.093568 24 6 0 3.937138 -0.570119 0.504533 25 6 0 -2.655646 3.746369 -0.377842 26 6 0 5.120669 -0.636166 1.247382 27 6 0 3.989612 -0.091624 -0.808318 28 6 0 6.324543 -0.230072 0.700035 29 6 0 5.189469 0.316110 -1.365587 30 6 0 6.364513 0.249884 -0.612553 31 6 0 7.610723 0.671192 -1.184053 32 1 0 -1.541906 -2.019577 1.017020 33 1 0 -0.345673 1.026717 1.126272 34 1 0 -1.811793 0.414551 1.925223 35 1 0 -0.142162 -2.124405 -1.698780 36 1 0 -1.790159 -2.697932 -1.378305 37 1 0 -0.409396 -3.502311 -0.615975 38 1 0 -1.040494 1.204262 -1.362669 39 1 0 -2.815906 0.030310 -2.537545 40 1 0 -5.977901 -1.396780 0.987535 41 1 0 -5.224054 -0.337060 -3.102034 42 1 0 -3.493274 2.294070 2.286072 43 1 0 3.083722 -1.388956 3.198413 44 1 0 -2.683416 4.505159 -1.146659 45 1 0 5.108741 -1.015408 2.262800 46 1 0 3.073019 -0.043930 -1.382759 47 1 0 7.237128 -0.285487 1.282077 48 1 0 5.221912 0.687593 -2.383329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.729064 4.677216 0.000000 4 O 4.628533 4.258001 6.293799 0.000000 5 N 5.099202 3.581363 6.179203 2.942334 0.000000 6 N 2.557395 5.299926 8.705322 3.122458 4.784760 7 N 5.971773 4.709161 6.520027 2.792884 1.353061 8 N 7.173319 4.928714 6.355541 4.797112 2.186860 9 N 9.348714 12.794804 15.771952 9.517041 11.019258 10 C 3.870980 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355927 2.390868 3.841100 12 C 3.691345 2.938083 6.376879 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910164 14 C 3.908886 4.111504 6.391793 2.806192 5.027549 15 C 1.748213 4.124056 7.824826 3.030992 4.306094 16 C 5.219910 1.355589 3.584306 3.731101 3.451993 17 C 6.257883 3.611493 3.608715 2.749516 3.664704 18 C 2.536379 6.223700 9.963738 4.401856 5.642501 19 C 6.516375 2.335213 2.342410 4.863025 4.491014 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972003 3.775032 6.077448 4.213062 1.341063 22 C 1.717333 5.979636 10.134288 5.148933 5.875997 23 C 7.477736 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599908 11.123985 5.187706 6.582031 25 C 7.105358 5.335494 6.583573 4.034642 2.089913 26 C 4.708383 8.689298 12.424108 6.557306 7.722842 27 C 4.970610 8.015437 11.062574 4.887682 6.626439 28 C 6.081072 9.958850 13.526682 7.471866 8.727479 29 C 6.287753 9.374832 12.282858 6.053293 7.770593 30 C 6.763471 10.270571 13.466286 7.258650 8.752157 31 C 8.193882 11.663896 14.730359 8.484808 9.987309 32 H 2.772096 2.336314 6.047750 3.301753 4.109661 33 H 3.316570 3.871644 7.430925 2.586450 2.073616 34 H 3.412139 2.283810 6.344823 3.351883 2.059544 35 H 4.371221 4.959760 6.956322 2.513386 5.186006 36 H 4.780920 3.942140 5.466425 3.089477 5.179008 37 H 3.808049 4.623006 7.074189 3.836103 5.939946 38 H 5.232217 4.594775 6.396434 0.976045 2.459534 39 H 6.472751 4.486319 4.493435 2.330193 3.869902 40 H 6.911915 2.573242 2.606735 5.833754 5.187003 41 H 8.350653 5.187911 2.590514 4.760501 5.457607 42 H 5.866585 3.401060 6.105750 4.884748 2.130107 43 H 2.453443 6.790902 11.092444 6.193315 6.702864 44 H 8.044857 6.337296 7.074836 4.632486 3.131079 45 H 4.439776 8.667343 12.658922 7.060042 7.987514 46 H 4.895009 7.392186 10.139805 3.947912 5.952700 47 H 6.782489 10.818830 14.519681 8.513853 9.642877 48 H 7.109292 9.848871 12.403142 6.198742 8.058527 6 7 8 9 10 6 N 0.000000 7 N 5.086113 0.000000 8 N 6.936381 2.250005 0.000000 9 N 7.606619 10.640093 12.606998 0.000000 10 C 3.216689 2.982715 4.496949 10.349909 0.000000 11 C 2.491210 4.462690 5.936502 10.037332 1.559777 12 C 3.547761 2.433840 3.607639 10.364703 1.545770 13 C 4.662619 3.414857 4.395564 11.798549 1.534867 14 C 3.024346 5.387513 7.022739 10.091606 2.551549 15 C 1.293372 4.906008 6.490547 8.862262 2.557185 16 C 5.503374 4.284761 4.648943 12.889436 2.569216 17 C 5.496462 3.706560 4.730287 12.203351 2.549174 18 C 1.379944 5.997658 7.738458 6.860810 4.434172 19 C 6.833885 5.204271 5.194781 14.190382 3.858991 20 C 6.829037 4.725105 5.264745 13.560276 3.840554 21 C 6.024546 2.196521 1.320053 12.195840 3.602609 22 C 2.309579 6.497132 7.943013 7.766673 4.815495 23 C 7.382332 5.362230 5.460603 14.471756 4.324852 24 C 2.457185 6.696891 8.571240 5.386515 5.537199 25 C 6.389281 1.319905 1.353287 11.668282 4.129640 26 C 3.741229 7.889601 9.654199 4.826546 6.828456 27 C 2.830043 6.464222 8.520504 4.829514 5.580111 28 C 4.874758 8.733862 10.565433 3.505536 7.920732 29 C 4.213301 7.466207 9.536950 3.508047 6.869407 30 C 5.067518 8.548027 10.515085 2.591444 7.942339 31 C 6.467559 9.675890 11.647963 1.157166 9.262382 32 H 3.324527 4.974928 6.090332 10.929919 2.141021 33 H 2.927093 2.737086 4.160670 9.380708 2.157690 34 H 4.017220 3.305957 3.916624 11.038457 2.189878 35 H 2.791845 5.289307 7.165920 9.303362 2.824367 36 H 4.060103 5.511338 6.982401 11.051277 2.769475 37 H 3.260327 6.392723 7.981131 10.143906 3.499912 38 H 3.774066 1.948031 4.079961 9.663185 1.941808 39 H 5.275913 3.568225 4.980921 11.509328 2.712315 40 H 7.561091 6.033650 5.737515 15.024134 4.719588 41 H 7.577484 5.307978 5.861049 13.982479 4.712732 42 H 6.367791 3.225841 2.147864 12.796132 4.009171 43 H 3.351606 7.358433 8.687297 7.734503 5.835515 44 H 7.101858 2.100456 2.148729 11.838349 4.965702 45 H 4.101083 8.319982 9.929516 5.628077 7.127234 46 H 2.447075 5.699364 7.841459 5.649220 4.787582 47 H 5.840712 9.693040 11.449687 3.485115 8.903827 48 H 4.842160 7.581388 9.713905 3.489397 7.188406 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902832 3.080927 0.000000 15 C 1.507727 2.901641 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839537 4.480430 17 C 3.565001 3.642736 1.393762 3.629638 4.919930 18 C 3.675780 4.427146 5.906570 4.279191 2.219740 19 C 4.431506 4.393606 2.446737 4.857952 5.814654 20 C 4.735190 4.803306 2.435136 4.685991 6.167029 21 C 4.902045 2.535276 3.618902 6.123383 5.429189 22 C 3.916048 4.579159 6.194221 4.752285 2.437154 23 C 5.061237 5.080182 2.790016 5.189343 6.518351 24 C 4.940432 5.536922 7.038974 5.331910 3.584672 25 C 5.646629 3.480457 4.222432 6.573719 6.157777 26 C 6.167124 6.686933 8.335227 6.594936 4.727564 27 C 5.213715 5.756959 7.038796 5.382952 4.116095 28 C 7.355704 7.803468 9.433179 7.669683 5.972980 29 C 6.573777 7.020190 8.305228 6.651762 5.500027 30 C 7.534403 7.952666 9.424004 7.698211 6.299844 31 C 8.913260 9.275584 10.725589 9.009068 7.715558 32 H 1.092992 2.824817 2.626016 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143348 2.580828 34 H 2.759202 1.088562 2.833633 4.233313 3.104933 35 H 2.162840 4.171543 3.551862 1.089514 2.740574 36 H 2.173435 4.244858 2.714426 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.716999 38 H 3.224066 2.417229 2.740484 3.772061 3.757177 39 H 3.754303 3.879388 2.126869 3.632153 4.951604 40 H 5.141134 5.074107 3.422018 5.636625 6.450429 41 H 5.619712 5.714106 3.420740 5.390113 7.028472 42 H 5.089129 2.874171 3.928304 6.399842 5.605365 43 H 4.950541 5.459990 7.196491 5.791724 3.496410 44 H 6.496733 4.463947 5.020056 7.290915 7.000550 45 H 6.353211 6.880562 8.607977 6.893749 4.856516 46 H 4.557367 5.139062 6.185371 4.630815 3.704618 47 H 8.295855 8.714918 10.420348 8.640686 6.870249 48 H 7.035101 7.438105 8.547826 6.985651 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628512 6.822987 0.000000 19 C 1.381646 2.781082 7.985591 0.000000 20 C 2.749744 1.389405 8.153465 2.420755 0.000000 21 C 3.736299 4.310475 6.802353 4.494526 4.988303 22 C 6.648293 7.298992 1.365074 7.994785 8.557701 23 C 2.360535 2.382831 8.639316 1.384127 1.383062 24 C 7.900642 7.800650 1.474503 9.251731 9.167427 25 C 4.866884 4.342543 7.253171 5.534444 5.064555 26 C 9.114139 9.158351 2.509402 10.477518 10.520468 27 C 8.087833 7.571488 2.481297 9.393157 8.944840 28 C 10.304483 10.148406 3.777946 11.661779 11.524997 29 C 9.405532 8.737008 3.759524 10.694434 10.101096 30 C 10.439457 9.964181 4.269390 11.764706 11.339261 31 C 11.787772 11.184377 5.703650 13.099176 12.550641 32 H 2.731918 3.837790 4.309580 3.952576 4.797543 33 H 4.128814 4.489837 3.605680 5.458305 5.741873 34 H 2.887873 4.129998 4.747990 4.162405 5.119907 35 H 4.569588 3.850059 4.088662 5.592991 5.005567 36 H 3.391534 3.002029 5.344935 4.173257 3.848717 37 H 4.554639 4.627862 4.298083 5.514630 5.573657 38 H 4.021843 2.914377 4.930281 5.079693 4.232792 39 H 3.345376 1.082579 6.622994 3.863588 2.147196 40 H 2.150408 3.863338 8.630482 1.082310 3.406047 41 H 3.832694 2.164024 8.929253 3.394033 1.083077 42 H 3.669569 4.802991 7.064715 4.354970 5.361115 43 H 7.567523 8.338517 2.208185 8.902146 9.583409 44 H 5.752686 4.892441 7.967911 6.315098 5.520071 45 H 9.242167 9.552516 2.738803 10.605496 10.886770 46 H 7.318898 6.606593 2.665639 8.581652 7.970608 47 H 11.238944 11.180431 4.653033 12.603906 12.554985 48 H 9.739600 8.814006 4.626657 10.975833 10.147279 21 22 23 24 25 21 C 0.000000 22 C 6.871185 0.000000 23 C 5.046444 8.836929 0.000000 24 C 7.780569 2.537805 9.793666 0.000000 25 C 2.088642 7.682499 5.596324 7.929404 0.000000 26 C 8.848228 3.028592 11.093496 1.398904 9.072984 27 C 7.897264 3.766957 9.746092 1.398316 7.686023 28 C 9.869651 4.409652 12.195003 2.419412 9.880166 29 C 9.024114 4.948629 10.978599 2.418901 8.619057 30 C 9.952764 5.211615 12.147112 2.795073 9.676970 31 C 11.175525 6.622378 13.421368 4.229351 10.747326 32 H 4.942133 4.218151 4.817568 5.690649 6.035908 33 H 3.202007 3.834567 6.119974 4.612908 3.872317 34 H 2.647508 4.585009 5.105705 6.003178 4.137294 35 H 6.396323 4.855756 5.746896 4.889896 6.521385 36 H 6.154735 5.777782 4.339017 6.393324 6.578678 37 H 7.004290 4.627601 5.941657 5.361497 7.592477 38 H 3.701541 5.678117 5.130483 5.604614 3.168739 39 H 4.705642 7.289018 3.369156 7.430905 4.301058 40 H 4.995241 8.488587 2.159434 9.961157 6.273246 41 H 5.779831 9.434880 2.139224 9.848303 5.540066 42 H 1.080634 6.926530 5.144316 8.160176 3.147575 43 H 7.610372 1.079206 9.807590 2.942074 8.491260 44 H 3.132766 8.509973 6.183727 8.503918 1.080562 45 H 9.030826 2.733194 11.338002 2.159269 9.483313 46 H 7.265243 4.026332 8.837778 2.141366 6.942177 47 H 10.738987 5.071798 13.186823 3.402283 10.811021 48 H 9.324109 5.888747 11.129045 3.401798 8.685275 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808583 6.135679 8.073650 7.512899 8.385548 33 H 5.714958 4.877297 6.800954 6.111639 6.975211 34 H 7.044325 6.433100 8.253278 7.736718 8.562675 35 H 6.212256 4.690062 7.152698 5.873110 7.010988 36 H 7.674937 6.365806 8.732595 7.602619 8.704865 37 H 6.501424 5.569655 7.601669 6.818325 7.743696 38 H 6.939703 5.223849 7.781763 6.292954 7.503842 39 H 8.818111 7.022832 9.700388 8.095752 9.382638 40 H 11.127637 10.211750 12.360986 11.540422 12.554161 41 H 11.225871 9.498053 12.158834 10.577492 11.867472 42 H 9.157793 8.441586 10.260425 9.624810 10.476482 43 H 2.919309 4.307853 4.252978 5.307684 5.288936 44 H 9.647197 8.110130 10.342921 8.920672 10.012874 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292662 3.274572 0.000000 34 H 9.925587 2.612021 1.778364 0.000000 35 H 8.257575 3.057097 4.236969 4.729415 0.000000 36 H 9.988259 2.501874 4.715131 4.538867 1.774128 37 H 9.058872 2.479466 4.852998 4.875061 1.772712 38 H 8.669466 4.038251 2.590198 3.468253 3.464101 39 H 10.533626 4.296515 4.529728 4.590445 3.534859 40 H 13.915567 4.479598 6.133073 4.638603 6.465413 41 H 13.016402 5.775437 6.598262 6.122234 5.566807 42 H 11.746244 4.901620 3.585904 2.547583 6.828756 43 H 6.629024 5.152921 4.678675 5.370263 5.910136 44 H 10.984990 6.968267 4.767685 5.189341 7.121371 45 H 4.580975 6.840426 5.934022 7.074782 6.670531 46 H 4.598004 5.564140 4.373669 5.917292 3.842608 47 H 2.671442 8.952584 7.697080 9.098718 8.168296 48 H 2.673004 8.039923 6.590168 8.252950 6.095017 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973583 4.807044 0.000000 39 H 3.136765 4.686484 2.431169 0.000000 40 H 4.982707 6.165448 6.055317 4.945805 0.000000 41 H 4.509611 6.275367 4.785732 2.500557 4.291371 42 H 6.422487 7.178455 4.529582 5.371286 4.634862 43 H 6.812817 5.587280 6.673635 8.349918 9.327435 44 H 7.261962 8.341006 3.693477 4.687899 7.088110 45 H 7.980185 6.702379 7.475565 9.323995 11.166261 46 H 5.540239 4.967451 4.298765 6.001540 9.453446 47 H 9.715423 8.509988 8.816636 10.758844 13.264944 48 H 7.851178 7.238126 6.366037 8.066122 11.880368 41 42 43 44 45 41 H 0.000000 42 H 6.241004 0.000000 43 H 10.479563 7.593018 0.000000 44 H 5.807359 4.162743 9.320951 0.000000 45 H 11.662258 9.216716 2.261772 10.139961 0.000000 46 H 8.478399 7.876723 4.774552 7.340743 4.286962 47 H 13.210002 11.081681 4.705398 11.281235 2.454513 48 H 10.520677 10.016912 6.327697 8.865516 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8415604286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2521 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000291 -0.000001394 -0.000001086 2 9 0.000000150 -0.000001103 -0.000000397 3 9 -0.000000051 0.000000416 0.000000037 4 8 -0.000000141 0.000000623 0.000000176 5 7 -0.000000110 -0.000000550 0.000001344 6 7 0.000000125 -0.000000006 -0.000000731 7 7 -0.000000224 0.000000004 0.000001616 8 7 -0.000000165 -0.000000319 0.000002339 9 7 -0.000000079 0.000001412 -0.000000123 10 6 0.000000021 -0.000000016 0.000000178 11 6 0.000000093 -0.000000170 -0.000000617 12 6 -0.000000019 -0.000000525 0.000000591 13 6 -0.000000034 0.000000135 -0.000000104 14 6 0.000000101 0.000000421 -0.000001365 15 6 0.000000074 -0.000000506 -0.000000588 16 6 -0.000000006 -0.000000543 0.000000155 17 6 -0.000000135 0.000000765 0.000000192 18 6 -0.000000072 -0.000000508 -0.000000789 19 6 0.000000249 -0.000000348 0.000000028 20 6 -0.000000153 0.000000888 0.000000196 21 6 0.000000222 -0.000001159 0.000001772 22 6 0.000000300 -0.000001199 -0.000000731 23 6 -0.000000098 0.000000337 -0.000000190 24 6 0.000000051 -0.000000053 -0.000000622 25 6 -0.000000287 0.000000112 0.000002354 26 6 0.000000295 -0.000000496 -0.000000603 27 6 -0.000000054 0.000000683 -0.000000431 28 6 0.000000113 -0.000000057 -0.000000539 29 6 -0.000000047 0.000001015 -0.000000133 30 6 -0.000000009 0.000000721 -0.000000434 31 6 -0.000000434 0.000000868 -0.000000025 32 1 0.000000212 -0.000000643 -0.000000987 33 1 -0.000000007 -0.000000647 0.000000670 34 1 0.000000138 -0.000001173 0.000000353 35 1 -0.000000035 0.000000900 -0.000001086 36 1 0.000000041 0.000000668 -0.000001259 37 1 0.000000094 0.000000334 -0.000001802 38 1 -0.000000140 0.000000722 0.000000785 39 1 -0.000000179 0.000001195 0.000000299 40 1 0.000000110 -0.000000840 -0.000000249 41 1 -0.000000255 0.000001414 0.000000275 42 1 0.000000058 -0.000001374 0.000001574 43 1 0.000000324 -0.000001587 -0.000000944 44 1 -0.000000287 0.000000474 0.000002676 45 1 0.000000210 -0.000000990 -0.000000950 46 1 -0.000000099 0.000000880 -0.000000190 47 1 0.000000093 -0.000000335 -0.000000688 48 1 -0.000000246 0.000001553 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000745 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 0.000000073 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 20 26 DE= 8.64D-12 DEPred=-7.45D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00265 0.00323 0.00362 0.00555 Eigenvalues --- 0.00688 0.00977 0.01166 0.01529 0.01552 Eigenvalues --- 0.01838 0.01879 0.02004 0.02106 0.02123 Eigenvalues --- 0.02172 0.02190 0.02208 0.02216 0.02224 Eigenvalues --- 0.02228 0.02235 0.02238 0.02260 0.02273 Eigenvalues --- 0.02293 0.02307 0.02313 0.02333 0.02457 Eigenvalues --- 0.02528 0.02534 0.02656 0.02928 0.03959 Eigenvalues --- 0.04833 0.04916 0.05206 0.05468 0.05597 Eigenvalues --- 0.05688 0.05855 0.05999 0.06573 0.06623 Eigenvalues --- 0.07379 0.08218 0.08336 0.09393 0.12516 Eigenvalues --- 0.14543 0.14746 0.15145 0.15955 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16007 Eigenvalues --- 0.16037 0.16087 0.16166 0.16590 0.16983 Eigenvalues --- 0.17900 0.18996 0.20822 0.21979 0.22250 Eigenvalues --- 0.22760 0.23097 0.23099 0.23946 0.24115 Eigenvalues --- 0.24244 0.24640 0.24763 0.25020 0.25028 Eigenvalues --- 0.25188 0.25814 0.25848 0.26857 0.27469 Eigenvalues --- 0.27628 0.28593 0.29290 0.30572 0.31330 Eigenvalues --- 0.31785 0.32580 0.33765 0.34570 0.34645 Eigenvalues --- 0.34668 0.34763 0.34859 0.34999 0.35253 Eigenvalues --- 0.35465 0.35512 0.35540 0.35626 0.35637 Eigenvalues --- 0.35704 0.35738 0.35779 0.35981 0.36200 Eigenvalues --- 0.36341 0.40883 0.42174 0.42736 0.43066 Eigenvalues --- 0.43186 0.44082 0.44864 0.45614 0.46356 Eigenvalues --- 0.46894 0.47101 0.47793 0.47935 0.48203 Eigenvalues --- 0.48633 0.49216 0.49940 0.50663 0.52222 Eigenvalues --- 0.52871 0.53414 0.55246 0.56268 0.61410 Eigenvalues --- 0.63876 0.66371 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.28297293D-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= 1.29539783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88078 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94214 A26 1.90867 0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.895524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756102 2.566257 2 9 0 -3.543378 -1.064380 1.751932 3 9 0 -7.013233 -1.084948 -1.384312 4 8 0 -0.862911 0.247571 -1.285249 5 7 0 -2.102830 2.038668 0.692601 6 7 0 1.537939 -1.033575 0.245863 7 7 0 -1.813279 2.731615 -0.432903 8 7 0 -3.461600 3.752094 0.709105 9 7 0 8.616615 1.011430 -1.643834 10 6 0 -1.550181 -0.226205 -0.152441 11 6 0 -0.892486 -1.580449 0.255439 12 6 0 -1.404824 0.801793 0.992765 13 6 0 -3.031918 -0.458071 -0.478799 14 6 0 -0.804423 -2.536428 -0.938005 15 6 0 0.471514 -1.408370 0.874416 16 6 0 -3.957970 -0.864476 0.476874 17 6 0 -3.518069 -0.274848 -1.772112 18 6 0 2.642575 -0.990305 1.071787 19 6 0 -5.295660 -1.082342 0.208428 20 6 0 -4.853734 -0.481100 -2.094454 21 6 0 -3.089102 2.662041 1.353754 22 6 0 2.397830 -1.348135 2.366192 23 6 0 -5.720274 -0.881220 -1.093518 24 6 0 3.937117 -0.570122 0.504541 25 6 0 -2.655546 3.746363 -0.377922 26 6 0 5.120661 -0.636244 1.247363 27 6 0 3.989570 -0.091514 -0.808269 28 6 0 6.324528 -0.230108 0.700030 29 6 0 5.189419 0.316263 -1.365523 30 6 0 6.364475 0.249966 -0.612516 31 6 0 7.610677 0.671320 -1.184000 32 1 0 -1.541925 -2.019599 1.017022 33 1 0 -0.345634 1.026680 1.126220 34 1 0 -1.811762 0.414560 1.925190 35 1 0 -0.142176 -2.124478 -1.698773 36 1 0 -1.790184 -2.697973 -1.378298 37 1 0 -0.409439 -3.502367 -0.615952 38 1 0 -1.040476 1.204196 -1.362720 39 1 0 -2.815932 0.030252 -2.537550 40 1 0 -5.977904 -1.396721 0.987597 41 1 0 -5.224096 -0.337083 -3.101999 42 1 0 -3.493171 2.294147 2.286037 43 1 0 3.083715 -1.389024 3.198403 44 1 0 -2.683304 4.505139 -1.146755 45 1 0 5.108749 -1.015581 2.262746 46 1 0 3.072967 -0.043765 -1.382690 47 1 0 7.237124 -0.285581 1.282049 48 1 0 5.221846 0.687836 -2.383233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628562 4.258002 6.293797 0.000000 5 N 5.099237 3.581377 6.179208 2.942332 0.000000 6 N 2.557396 5.299903 8.705323 3.122454 4.784710 7 N 5.971808 4.709174 6.520035 2.792878 1.353061 8 N 7.173352 4.928752 6.355586 4.797115 2.186860 9 N 9.348711 12.794751 15.771947 9.517010 11.019104 10 C 3.870998 2.881320 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355930 2.390869 3.841100 12 C 3.691378 2.938086 6.376876 2.406279 1.451609 13 C 5.019706 2.367564 4.130835 2.419274 2.910170 14 C 3.908869 4.111516 6.391816 2.806181 5.027549 15 C 1.748212 4.124042 7.824825 3.031003 4.306085 16 C 5.219906 1.355589 3.584307 3.731101 3.452004 17 C 6.257891 3.611494 3.608715 2.749513 3.664706 18 C 2.536378 6.223673 9.963735 4.401862 5.642458 19 C 6.516366 2.335213 2.342410 4.863024 4.491023 20 C 7.393020 4.105111 2.352099 4.136719 4.656649 21 C 5.972035 3.775066 6.077478 4.213066 1.341063 22 C 1.717333 5.979615 10.134282 5.148955 5.875992 23 C 7.477733 3.587340 1.340824 4.990482 4.980147 24 C 3.983455 7.599873 11.123982 5.187701 6.581953 25 C 7.105392 5.335520 6.583604 4.034641 2.089914 26 C 4.708383 8.689273 12.424108 6.557316 7.722807 27 C 4.970608 8.015385 11.062568 4.887644 6.626283 28 C 6.081071 9.958819 13.526681 7.471866 8.727414 29 C 6.287750 9.374777 12.282853 6.053253 7.770422 30 C 6.763469 10.270525 13.466282 7.258629 8.752031 31 C 8.193879 11.663845 14.730355 8.484781 9.987166 32 H 2.772094 2.336312 6.047743 3.301753 4.109671 33 H 3.316607 3.871642 7.430923 2.586459 2.073616 34 H 3.412171 2.283807 6.344811 3.351884 2.059545 35 H 4.371204 4.959773 6.956359 2.513380 5.186002 36 H 4.780908 3.942164 5.466454 3.089454 5.179010 37 H 3.808021 4.623011 7.074206 3.836096 5.939946 38 H 5.232245 4.594781 6.396442 0.976045 2.459529 39 H 6.472763 4.486318 4.493436 2.330188 3.869900 40 H 6.911903 2.573242 2.606734 5.833753 5.187014 41 H 8.350657 5.187911 2.590514 4.760498 5.457608 42 H 5.866615 3.401101 6.105783 4.884754 2.130106 43 H 2.453444 6.790879 11.092435 6.193338 6.702863 44 H 8.044890 6.337322 7.074871 4.632483 3.131080 45 H 4.439776 8.667330 12.658922 7.060067 7.987532 46 H 4.895006 7.392126 10.139797 3.947848 5.952498 47 H 6.782489 10.818805 14.519681 8.513862 9.642838 48 H 7.109289 9.848807 12.403135 6.198683 8.058311 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.936326 2.250005 0.000000 9 N 7.606619 10.639929 12.606778 0.000000 10 C 3.216672 2.982714 4.496960 10.349867 0.000000 11 C 2.491211 4.462687 5.936512 10.037335 1.559778 12 C 3.547717 2.433840 3.607640 10.364596 1.545770 13 C 4.662611 3.414863 4.395593 11.798520 1.534867 14 C 3.024363 5.387504 7.022754 10.091652 2.551548 15 C 1.293373 4.906000 6.490539 8.862262 2.557186 16 C 5.503361 4.284771 4.648982 12.889400 2.569217 17 C 5.496464 3.706563 4.730316 12.203341 2.549174 18 C 1.379944 5.997618 7.738401 6.860808 4.434162 19 C 6.833876 5.204282 5.194827 14.190355 3.858991 20 C 6.829041 4.725110 5.264781 13.560274 3.840554 21 C 6.024492 2.196521 1.320054 12.195649 3.602619 22 C 2.309580 6.497133 7.942997 7.766669 4.815499 23 C 7.382331 5.362239 5.460646 14.471744 4.324853 24 C 2.457185 6.696814 8.571138 5.386514 5.537178 25 C 6.389228 1.319905 1.353287 11.668077 4.129646 26 C 3.741226 7.889569 9.654141 4.826545 6.828449 27 C 2.830047 6.464056 8.520310 4.829513 5.580062 28 C 4.874757 8.733799 10.565335 3.505535 7.920717 29 C 4.213304 7.466022 9.536727 3.508046 6.869356 30 C 5.067518 8.547895 10.514911 2.591443 7.942304 31 C 6.467559 9.675738 11.647761 1.157166 9.262342 32 H 3.324529 4.974933 6.090354 10.929923 2.141022 33 H 2.927034 2.737088 4.160662 9.380584 2.157690 34 H 4.017180 3.305957 3.916627 11.038353 2.189876 35 H 2.791857 5.289296 7.165930 9.303406 2.824369 36 H 4.060114 5.511328 6.982424 11.051319 2.769470 37 H 3.260359 6.392716 7.981145 10.143992 3.499911 38 H 3.774041 1.948023 4.079961 9.663105 1.941809 39 H 5.275918 3.568223 4.980940 11.509326 2.712313 40 H 7.561081 6.033662 5.737564 15.024101 4.719590 41 H 7.577493 5.307981 5.861081 13.982490 4.712732 42 H 6.367739 3.225841 2.147864 12.795943 4.009184 43 H 3.351606 7.358438 8.687281 7.734496 5.835520 44 H 7.101805 2.100456 2.148729 11.838128 4.965707 45 H 4.101076 8.320005 9.929522 5.628078 7.127243 46 H 2.447083 5.699143 7.841219 5.649219 4.787514 47 H 5.840709 9.693004 11.449619 3.485115 8.903820 48 H 4.842166 7.581148 9.713623 3.489396 7.188341 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902829 3.080938 0.000000 15 C 1.507727 2.901632 3.874054 2.487046 0.000000 16 C 3.155763 3.092112 1.391419 3.839553 4.480423 17 C 3.565003 3.642733 1.393762 3.629650 4.919935 18 C 3.675779 4.427110 5.906562 4.279200 2.219739 19 C 4.431508 4.393604 2.446737 4.857972 5.814648 20 C 4.735193 4.803303 2.435136 4.686009 6.167032 21 C 4.902055 2.535277 3.618925 6.123398 5.429180 22 C 3.916048 4.579156 6.194220 4.752282 2.437154 23 C 5.061240 5.080179 2.790016 5.189364 6.518350 24 C 4.940433 5.536862 7.038961 5.331932 3.584672 25 C 5.646633 3.480457 4.222452 6.573722 6.157769 26 C 6.167121 6.686907 8.335223 6.594934 4.727562 27 C 5.213720 5.756840 7.038765 5.383011 4.116098 28 C 7.355703 7.803421 9.433169 7.669694 5.972979 29 C 6.573782 7.020064 8.305195 6.651824 5.500029 30 C 7.534405 7.952575 9.423981 7.698249 6.299844 31 C 8.913262 9.275483 10.725562 9.009110 7.715558 32 H 1.092992 2.824826 2.626010 2.152475 2.108998 33 H 2.802576 1.090993 3.463624 4.143338 2.580815 34 H 2.759202 1.088562 2.833625 4.233314 3.104923 35 H 2.162840 4.171537 3.551881 1.089514 2.740571 36 H 2.173435 4.244857 2.714436 1.091641 3.442830 37 H 2.164816 4.701549 4.020441 1.092139 2.717003 38 H 3.224065 2.417227 2.740491 3.772052 3.757179 39 H 3.754304 3.879385 2.126868 3.632158 4.951611 40 H 5.141136 5.074106 3.422019 5.636646 6.450421 41 H 5.619715 5.714103 3.420740 5.390131 7.028478 42 H 5.089143 2.874172 3.928329 6.399864 5.605357 43 H 4.950541 5.459991 7.196490 5.791720 3.496410 44 H 6.496735 4.463947 5.020075 7.290915 7.000542 45 H 6.353202 6.880577 8.607982 6.893720 4.856510 46 H 4.557376 5.138906 6.185329 4.630903 3.704622 47 H 8.295853 8.714891 10.420344 8.640684 6.870247 48 H 7.035109 7.437950 8.547783 6.985733 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628496 6.822990 0.000000 19 C 1.381645 2.781081 7.985577 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736332 4.310495 6.802298 4.494561 4.988327 22 C 6.648282 7.298998 1.365074 7.994773 8.557705 23 C 2.360535 2.382831 8.639311 1.384128 1.383062 24 C 7.900621 7.800650 1.474503 9.251715 9.167430 25 C 4.866911 4.342563 7.253122 5.534474 5.064579 26 C 9.114126 9.158357 2.509402 10.477507 10.520475 27 C 8.087797 7.571477 2.481297 9.393131 8.944836 28 C 10.304464 10.148409 3.777946 11.661764 11.525002 29 C 9.405493 8.736995 3.759523 10.694406 10.101092 30 C 10.439427 9.964175 4.269390 11.764683 11.339261 31 C 11.787738 11.184369 5.703649 13.099150 12.550640 32 H 2.731912 3.837782 4.309581 3.952570 4.797535 33 H 4.128812 4.489838 3.605633 5.458303 5.741873 34 H 2.887865 4.129989 4.747954 4.162395 5.119897 35 H 4.569609 3.850086 4.088666 5.593019 5.005600 36 H 3.391558 3.002035 5.344942 4.173287 3.848733 37 H 4.554647 4.627869 4.298106 5.514643 5.573669 38 H 4.021850 2.914385 4.930267 5.079700 4.232800 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630465 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669606 4.803012 7.064659 4.355009 5.361141 43 H 7.567510 8.338523 2.208184 8.902131 9.583411 44 H 5.752713 4.892461 7.967862 6.315130 5.520098 45 H 9.242163 9.552527 2.738802 10.605490 10.886778 46 H 7.318853 6.606573 2.665639 8.581621 7.970600 47 H 11.238930 11.180438 4.653034 12.603895 12.554993 48 H 9.739553 8.813986 4.626657 10.975799 10.147271 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046474 8.836924 0.000000 24 C 7.780475 2.537804 9.793660 0.000000 25 C 2.088642 7.682492 5.596353 7.929312 0.000000 26 C 8.848176 3.028593 11.093495 1.398905 9.072938 27 C 7.897088 3.766953 9.746081 1.398316 7.685835 28 C 9.869564 4.409652 12.195000 2.419412 9.880082 29 C 9.023916 4.948625 10.978587 2.418901 8.618841 30 C 9.952610 5.211612 12.147103 2.795072 9.676808 31 C 11.175349 6.622374 13.421357 4.229349 10.747138 32 H 4.942156 4.218151 4.817561 5.690652 6.035921 33 H 3.201998 3.834564 6.119973 4.612832 3.872313 34 H 2.647510 4.585002 5.105694 6.003120 4.137296 35 H 6.396331 4.855748 5.746930 4.889913 6.521384 36 H 6.154758 5.777779 4.339044 6.393341 6.578684 37 H 7.004304 4.627598 5.941671 5.361541 7.592480 38 H 3.701541 5.678128 5.130491 5.604579 3.168736 39 H 4.705654 7.289030 3.369156 7.430912 4.301069 40 H 4.995278 8.488569 2.159433 9.961137 6.273279 41 H 5.779851 9.434888 2.139223 9.848313 5.540089 42 H 1.080634 6.926509 5.144349 8.160081 3.147575 43 H 7.610357 1.079206 9.807583 2.942072 8.491256 44 H 3.132766 8.509967 6.183760 8.503824 1.080562 45 H 9.030832 2.733198 11.338003 2.159268 9.483329 46 H 7.265026 4.026326 8.837762 2.141366 6.941937 47 H 10.738927 5.071799 13.186822 3.402283 10.810966 48 H 9.323862 5.888742 11.129029 3.401798 8.684996 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135685 8.073651 7.512906 8.385552 33 H 5.714926 4.877151 6.800898 6.111489 6.975103 34 H 7.044298 6.432991 8.253231 7.736601 8.562588 35 H 6.212248 4.690125 7.152702 5.873175 7.011024 36 H 7.674934 6.365856 8.732603 7.602674 8.704898 37 H 6.501432 5.569757 7.601697 6.818432 7.743767 38 H 6.939695 5.223758 7.781738 6.292856 7.503777 39 H 8.818124 7.022828 9.700398 8.095746 9.382639 40 H 11.127621 10.211721 12.360967 11.540390 12.554133 41 H 11.225884 9.498061 12.158848 10.577501 11.867483 42 H 9.157736 8.441417 10.260335 9.624619 10.476329 43 H 2.919313 4.307845 4.252978 5.307676 5.288930 44 H 9.647149 8.109934 10.342834 8.920443 10.012703 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083815 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292544 3.274577 0.000000 34 H 9.925490 2.612032 1.778363 0.000000 35 H 8.257616 3.057096 4.236954 4.729412 0.000000 36 H 9.988297 2.501875 4.715122 4.538872 1.774128 37 H 9.058952 2.479461 4.852990 4.875063 1.772713 38 H 8.669392 4.038252 2.590201 3.468251 3.464094 39 H 10.533625 4.296507 4.529730 4.590436 3.534881 40 H 13.915537 4.479593 6.133070 4.638594 6.465441 41 H 13.016413 5.775429 6.598263 6.122224 5.566843 42 H 11.746070 4.901649 3.585893 2.547585 6.828771 43 H 6.629017 5.152921 4.678676 5.370259 5.910127 44 H 10.984789 6.968277 4.767682 5.189342 7.121367 45 H 4.580975 6.840420 5.934039 7.074795 6.670495 46 H 4.598004 5.564149 4.373478 5.917154 3.842710 47 H 2.671441 8.952584 7.697047 9.098690 8.168287 48 H 2.673004 8.039933 6.589985 8.252807 6.095107 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807038 0.000000 39 H 3.136756 4.686486 2.431176 0.000000 40 H 4.982741 6.165462 6.055325 4.945804 0.000000 41 H 4.509623 6.275379 4.785740 2.500558 4.291370 42 H 6.422521 7.178476 4.529584 5.371300 4.634906 43 H 6.812814 5.587276 6.673649 8.349931 9.327414 44 H 7.261963 8.341005 3.693473 4.687911 7.088145 45 H 7.980158 6.702344 7.475586 9.324011 11.166250 46 H 5.540314 4.967592 4.298630 6.001526 9.453412 47 H 9.715420 8.509997 8.816626 10.758858 13.264927 48 H 7.851252 7.238263 6.365905 8.066108 11.880331 41 42 43 44 45 41 H 0.000000 42 H 6.241026 0.000000 43 H 10.479570 7.592996 0.000000 44 H 5.807385 4.162743 9.320948 0.000000 45 H 11.662270 9.216717 2.261787 10.139977 0.000000 46 H 8.478403 7.876518 4.774542 7.340493 4.286961 47 H 13.210017 11.081616 4.705402 11.281178 2.454515 48 H 10.520684 10.016677 6.327687 8.865217 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748636 0.0628851 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8429737914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000003 0.000003 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2532 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3051 2004. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000205 -0.000001338 -0.000001053 2 9 0.000000245 -0.000001162 -0.000000185 3 9 -0.000000092 0.000000386 0.000000005 4 8 0.000000256 0.000000705 0.000000412 5 7 0.000000111 -0.000000252 0.000001195 6 7 -0.000000081 -0.000000019 -0.000000353 7 7 -0.000000321 0.000000077 0.000001751 8 7 -0.000000116 -0.000000785 0.000002336 9 7 -0.000000432 0.000001148 0.000000037 10 6 -0.000000205 -0.000000025 0.000000077 11 6 0.000000187 -0.000000232 -0.000000984 12 6 0.000000179 -0.000000694 0.000000584 13 6 -0.000000007 0.000000104 -0.000000101 14 6 -0.000000019 0.000000457 -0.000001222 15 6 0.000000216 -0.000000440 -0.000000732 16 6 0.000000120 -0.000000426 -0.000000117 17 6 -0.000000050 0.000000810 0.000000229 18 6 0.000000290 -0.000000515 -0.000000692 19 6 -0.000000119 -0.000000416 -0.000000240 20 6 -0.000000276 0.000000842 0.000000172 21 6 -0.000000202 -0.000000757 0.000001595 22 6 0.000000232 -0.000001095 -0.000000981 23 6 0.000000091 0.000000314 0.000000108 24 6 0.000000102 -0.000000115 -0.000000529 25 6 -0.000000066 0.000000007 0.000002369 26 6 0.000000051 -0.000000335 -0.000000858 27 6 -0.000000078 0.000000632 -0.000000281 28 6 -0.000000158 -0.000000123 -0.000000574 29 6 -0.000000221 0.000000936 -0.000000127 30 6 -0.000000171 0.000000540 -0.000000240 31 6 0.000000411 0.000001337 -0.000000441 32 1 0.000000174 -0.000000612 -0.000000815 33 1 0.000000109 -0.000000710 0.000000578 34 1 0.000000056 -0.000001098 0.000000475 35 1 -0.000000026 0.000000913 -0.000001087 36 1 0.000000010 0.000000630 -0.000001312 37 1 0.000000144 0.000000257 -0.000001861 38 1 -0.000000370 0.000000682 0.000000751 39 1 -0.000000243 0.000001255 0.000000272 40 1 0.000000170 -0.000000838 -0.000000225 41 1 -0.000000182 0.000001415 0.000000289 42 1 0.000000032 -0.000001394 0.000001655 43 1 0.000000346 -0.000001619 -0.000000938 44 1 -0.000000388 0.000000496 0.000002772 45 1 0.000000240 -0.000001017 -0.000000787 46 1 -0.000000112 0.000000882 -0.000000248 47 1 0.000000160 -0.000000349 -0.000000628 48 1 -0.000000198 0.000001542 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000067 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 20 27 DE= -3.64D-11 DEPred=-4.90D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00170 0.00276 0.00297 0.00366 0.00548 Eigenvalues --- 0.00689 0.01001 0.01215 0.01526 0.01568 Eigenvalues --- 0.01823 0.01905 0.02000 0.02103 0.02121 Eigenvalues --- 0.02173 0.02190 0.02209 0.02211 0.02225 Eigenvalues --- 0.02229 0.02231 0.02238 0.02262 0.02272 Eigenvalues --- 0.02298 0.02310 0.02316 0.02329 0.02457 Eigenvalues --- 0.02527 0.02535 0.02616 0.02923 0.03961 Eigenvalues --- 0.04862 0.04917 0.05211 0.05471 0.05602 Eigenvalues --- 0.05678 0.05860 0.06018 0.06577 0.06613 Eigenvalues --- 0.07369 0.08232 0.08335 0.09379 0.12513 Eigenvalues --- 0.14167 0.14950 0.15181 0.15960 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16007 Eigenvalues --- 0.16040 0.16086 0.16167 0.16568 0.16942 Eigenvalues --- 0.17892 0.19031 0.20705 0.21971 0.22060 Eigenvalues --- 0.22800 0.22861 0.23162 0.23945 0.24114 Eigenvalues --- 0.24186 0.24657 0.24818 0.25023 0.25057 Eigenvalues --- 0.25128 0.25824 0.25908 0.26838 0.27478 Eigenvalues --- 0.27709 0.28587 0.29260 0.30663 0.31333 Eigenvalues --- 0.31770 0.32715 0.33689 0.34565 0.34666 Eigenvalues --- 0.34721 0.34756 0.34848 0.34981 0.35239 Eigenvalues --- 0.35472 0.35513 0.35551 0.35627 0.35665 Eigenvalues --- 0.35701 0.35741 0.35789 0.35985 0.36216 Eigenvalues --- 0.36309 0.40763 0.42180 0.42454 0.42946 Eigenvalues --- 0.43191 0.43653 0.44893 0.45549 0.46361 Eigenvalues --- 0.46918 0.47102 0.47787 0.48006 0.48188 Eigenvalues --- 0.48667 0.49183 0.49738 0.50690 0.52265 Eigenvalues --- 0.52896 0.53424 0.55287 0.56302 0.61362 Eigenvalues --- 0.64128 0.66642 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.75430179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69575406D-03 Quartic linear search produced a step of -0.26268. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88078 -0.00000 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0.00000 1.92372 A58 2.11071 0.00000 -0.00000 0.00000 -0.00000 2.11071 A59 2.24874 -0.00000 0.00000 0.00000 0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 -0.00000 0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 0.00000 2.10744 A73 2.07306 0.00000 -0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 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-0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 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 0.000022 0.000004 NO Predicted change in Energy=-1.713417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756078 2.566261 2 9 0 -3.543378 -1.064385 1.751925 3 9 0 -7.013225 -1.084957 -1.384329 4 8 0 -0.862907 0.247591 -1.285239 5 7 0 -2.102847 2.038669 0.692616 6 7 0 1.537944 -1.033568 0.245863 7 7 0 -1.813307 2.731621 -0.432888 8 7 0 -3.461635 3.752080 0.709126 9 7 0 8.616632 1.011381 -1.643849 10 6 0 -1.550180 -0.226195 -0.152437 11 6 0 -0.892481 -1.580439 0.255438 12 6 0 -1.404831 0.801798 0.992774 13 6 0 -3.031916 -0.458066 -0.478802 14 6 0 -0.804414 -2.536414 -0.938010 15 6 0 0.471517 -1.408357 0.874416 16 6 0 -3.957968 -0.864478 0.476867 17 6 0 -3.518064 -0.274839 -1.772115 18 6 0 2.642579 -0.990295 1.071788 19 6 0 -5.295657 -1.082349 0.208416 20 6 0 -4.853727 -0.481096 -2.094462 21 6 0 -3.089124 2.662030 1.353772 22 6 0 2.397831 -1.348114 2.366195 23 6 0 -5.720268 -0.881224 -1.093529 24 6 0 3.937123 -0.570121 0.504540 25 6 0 -2.655583 3.746361 -0.377903 26 6 0 5.120664 -0.636226 1.247369 27 6 0 3.989582 -0.091541 -0.808281 28 6 0 6.324532 -0.230102 0.700032 29 6 0 5.189434 0.316223 -1.365538 30 6 0 6.364487 0.249943 -0.612524 31 6 0 7.610691 0.671284 -1.184012 32 1 0 -1.541919 -2.019593 1.017019 33 1 0 -0.345643 1.026691 1.126230 34 1 0 -1.811767 0.414558 1.925198 35 1 0 -0.142168 -2.124459 -1.698776 36 1 0 -1.790175 -2.697960 -1.378305 37 1 0 -0.409428 -3.502353 -0.615961 38 1 0 -1.040487 1.204213 -1.362711 39 1 0 -2.815926 0.030267 -2.537551 40 1 0 -5.977901 -1.396734 0.987583 41 1 0 -5.224086 -0.337077 -3.102008 42 1 0 -3.493187 2.294130 2.286056 43 1 0 3.083715 -1.389001 3.198408 44 1 0 -2.683352 4.505138 -1.146733 45 1 0 5.108747 -1.015541 2.262760 46 1 0 3.072981 -0.043806 -1.382707 47 1 0 7.237126 -0.285562 1.282057 48 1 0 5.221865 0.687773 -2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628553 4.258001 6.293800 0.000000 5 N 5.099225 3.581370 6.179203 2.942333 0.000000 6 N 2.557395 5.299907 8.705323 3.122455 4.784724 7 N 5.971799 4.709163 6.520020 2.792878 1.353061 8 N 7.173338 4.928737 6.355570 4.797117 2.186860 9 N 9.348712 12.794763 15.771951 9.517019 11.019148 10 C 3.870991 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355929 2.390868 3.841100 12 C 3.691366 2.938084 6.376876 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910167 14 C 3.908875 4.111513 6.391812 2.806184 5.027549 15 C 1.748212 4.124042 7.824825 3.031000 4.306088 16 C 5.219904 1.355589 3.584306 3.731101 3.451997 17 C 6.257888 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223677 9.963736 4.401860 5.642470 19 C 6.516365 2.335213 2.342410 4.863025 4.491017 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972020 3.775056 6.077472 4.213068 1.341063 22 C 1.717333 5.979616 10.134282 5.148948 5.875991 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599879 11.123983 5.187702 6.581975 25 C 7.105382 5.335506 6.583583 4.034642 2.089913 26 C 4.708383 8.689277 12.424108 6.557313 7.722818 27 C 4.970609 8.015396 11.062571 4.887653 6.626325 28 C 6.081071 9.958824 13.526681 7.471866 8.727434 29 C 6.287751 9.374789 12.282856 6.053263 7.770468 30 C 6.763470 10.270534 13.466284 7.258634 8.752067 31 C 8.193880 11.663857 14.730358 8.484788 9.987207 32 H 2.772094 2.336311 6.047744 3.301753 4.109668 33 H 3.316595 3.871641 7.430923 2.586454 2.073617 34 H 3.412157 2.283807 6.344814 3.351883 2.059544 35 H 4.371208 4.959770 6.956354 2.513383 5.186005 36 H 4.780913 3.942160 5.466449 3.089459 5.179008 37 H 3.808032 4.623009 7.074202 3.836099 5.939946 38 H 5.232240 4.594776 6.396434 0.976045 2.459531 39 H 6.472760 4.486319 4.493435 2.330193 3.869901 40 H 6.911902 2.573242 2.606734 5.833754 5.187007 41 H 8.350655 5.187911 2.590514 4.760501 5.457606 42 H 5.866597 3.401094 6.105785 4.884756 2.130107 43 H 2.453444 6.790880 11.092435 6.193330 6.702860 44 H 8.044882 6.337306 7.074843 4.632484 3.131080 45 H 4.439776 8.667330 12.658921 7.060060 7.987530 46 H 4.895007 7.392139 10.139801 3.947864 5.952551 47 H 6.782489 10.818808 14.519681 8.513859 9.642851 48 H 7.109290 9.848821 12.403139 6.198698 8.058369 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.936342 2.250005 0.000000 9 N 7.606619 10.639985 12.606843 0.000000 10 C 3.216676 2.982711 4.496958 10.349878 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547727 2.433840 3.607640 10.364624 1.545770 13 C 4.662613 3.414853 4.395584 11.798529 1.534867 14 C 3.024358 5.387504 7.022751 10.091639 2.551549 15 C 1.293373 4.906005 6.490541 8.862262 2.557185 16 C 5.503363 4.284759 4.648968 12.889409 2.569216 17 C 5.496464 3.706552 4.730309 12.203346 2.549174 18 C 1.379944 5.997635 7.738416 6.860809 4.434164 19 C 6.833877 5.204267 5.194810 14.190362 3.858991 20 C 6.829041 4.725097 5.264771 13.560277 3.840554 21 C 6.024505 2.196521 1.320054 12.195700 3.602619 22 C 2.309579 6.497137 7.942998 7.766670 4.815497 23 C 7.382332 5.362223 5.460631 14.471749 4.324852 24 C 2.457185 6.696843 8.571167 5.386514 5.537183 25 C 6.389246 1.319905 1.353287 11.668144 4.129643 26 C 3.741227 7.889588 9.654160 4.826546 6.828451 27 C 2.830046 6.464107 8.520363 4.829514 5.580074 28 C 4.874757 8.733827 10.565365 3.505536 7.920721 29 C 4.213304 7.466081 9.536789 3.508047 6.869369 30 C 5.067518 8.547941 10.514961 2.591444 7.942313 31 C 6.467559 9.675790 11.647820 1.157166 9.262353 32 H 3.324528 4.974929 6.090347 10.929922 2.141021 33 H 2.927048 2.737092 4.160665 9.380616 2.157690 34 H 4.017188 3.305957 3.916625 11.038379 2.189877 35 H 2.791852 5.289299 7.165931 9.303392 2.824370 36 H 4.060110 5.511324 6.982418 11.051306 2.769471 37 H 3.260353 6.392716 7.981142 10.143970 3.499911 38 H 3.774054 1.948024 4.079963 9.663135 1.941808 39 H 5.275919 3.568216 4.980938 11.509331 2.712315 40 H 7.561082 6.033647 5.737545 15.024109 4.719589 41 H 7.577492 5.307968 5.861073 13.982491 4.712732 42 H 6.367750 3.225841 2.147864 12.795988 4.009185 43 H 3.351606 7.358440 8.687280 7.734498 5.835517 44 H 7.101825 2.100456 2.148729 11.838205 4.965704 45 H 4.101077 8.320010 9.929524 5.628078 7.127241 46 H 2.447082 5.699207 7.841284 5.649219 4.787531 47 H 5.840709 9.693026 11.449642 3.485115 8.903822 48 H 4.842164 7.581220 9.713701 3.489397 7.188358 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839550 4.480423 17 C 3.565003 3.642734 1.393762 3.629648 4.919934 18 C 3.675779 4.427118 5.906563 4.279198 2.219739 19 C 4.431507 4.393604 2.446737 4.857968 5.814648 20 C 4.735193 4.803304 2.435136 4.686005 6.167031 21 C 4.902053 2.535276 3.618922 6.123396 5.429180 22 C 3.916048 4.579154 6.194219 4.752284 2.437154 23 C 5.061239 5.080179 2.790016 5.189360 6.518350 24 C 4.940432 5.536877 7.038964 5.331926 3.584671 25 C 5.646631 3.480457 4.222441 6.573720 6.157773 26 C 6.167121 6.686914 8.335224 6.594933 4.727562 27 C 5.213718 5.756869 7.038773 5.382995 4.116097 28 C 7.355703 7.803433 9.433172 7.669689 5.972979 29 C 6.573780 7.020096 8.305204 6.651807 5.500028 30 C 7.534404 7.952598 9.423987 7.698238 6.299844 31 C 8.913261 9.275509 10.725569 9.009098 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143341 2.580818 34 H 2.759203 1.088562 2.833628 4.233314 3.104923 35 H 2.162840 4.171539 3.551878 1.089514 2.740571 36 H 2.173435 4.244857 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717004 38 H 3.224066 2.417229 2.740485 3.772054 3.757183 39 H 3.754304 3.879387 2.126868 3.632157 4.951610 40 H 5.141136 5.074105 3.422019 5.636643 6.450422 41 H 5.619714 5.714104 3.420740 5.390127 7.028477 42 H 5.089141 2.874172 3.928331 6.399863 5.605356 43 H 4.950541 5.459987 7.196488 5.791723 3.496410 44 H 6.496733 4.463948 5.020062 7.290913 7.000547 45 H 6.353204 6.880573 8.607980 6.893726 4.856511 46 H 4.557374 5.138945 6.185339 4.630880 3.704622 47 H 8.295853 8.714898 10.420345 8.640683 6.870247 48 H 7.035107 7.437989 8.547794 6.985711 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628498 6.822989 0.000000 19 C 1.381645 2.781082 7.985579 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736324 4.310494 6.802310 4.494552 4.988325 22 C 6.648282 7.298996 1.365074 7.994773 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900625 7.800651 1.474503 9.251718 9.167430 25 C 4.866896 4.342551 7.253139 5.534455 5.064564 26 C 9.114128 9.158357 2.509402 10.477508 10.520474 27 C 8.087805 7.571481 2.481297 9.393138 8.944838 28 C 10.304468 10.148409 3.777946 11.661767 11.525002 29 C 9.405502 8.737000 3.759523 10.694413 10.101095 30 C 10.439434 9.964178 4.269390 11.764688 11.339262 31 C 11.787747 11.184373 5.703649 13.099157 12.550642 32 H 2.731913 3.837784 4.309580 3.952570 4.797536 33 H 4.128812 4.489838 3.605644 5.458303 5.741873 34 H 2.887867 4.129993 4.747960 4.162398 5.119900 35 H 4.569606 3.850083 4.088664 5.593015 5.005596 36 H 3.391554 3.002033 5.344940 4.173282 3.848729 37 H 4.554645 4.627867 4.298102 5.514639 5.573666 38 H 4.021844 2.914377 4.930277 5.079693 4.232792 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630467 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669604 4.803017 7.064667 4.355008 5.361146 43 H 7.567510 8.338521 2.208185 8.902132 9.583410 44 H 5.752695 4.892446 7.967883 6.315107 5.520077 45 H 9.242162 9.552524 2.738802 10.605490 10.886776 46 H 7.318864 6.606579 2.665639 8.581629 7.970604 47 H 11.238933 11.180438 4.653033 12.603897 12.554993 48 H 9.739565 8.813993 4.626657 10.975808 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046469 8.836924 0.000000 24 C 7.780497 2.537805 9.793662 0.000000 25 C 2.088642 7.682496 5.596334 7.929343 0.000000 26 C 8.848188 3.028593 11.093495 1.398904 9.072959 27 C 7.897133 3.766954 9.746084 1.398316 7.685892 28 C 9.869586 4.409652 12.195000 2.419412 9.880115 29 C 9.023967 4.948626 10.978591 2.418901 8.618907 30 C 9.952650 5.211613 12.147107 2.795073 9.676861 31 C 11.175396 6.622375 13.421362 4.229350 10.747200 32 H 4.942150 4.218151 4.817561 5.690651 6.035916 33 H 3.201999 3.834562 6.119973 4.612850 3.872317 34 H 2.647508 4.584999 5.105697 6.003132 4.137294 35 H 6.396333 4.855749 5.746925 4.889906 6.521386 36 H 6.154755 5.777782 4.339039 6.393336 6.578678 37 H 7.004301 4.627602 5.941667 5.361531 7.592479 38 H 3.701544 5.678129 5.130483 5.604595 3.168738 39 H 4.705657 7.289028 3.369156 7.430912 4.301063 40 H 4.995267 8.488571 2.159434 9.961140 6.273258 41 H 5.779851 9.434886 2.139224 9.848312 5.540074 42 H 1.080634 6.926504 5.144352 8.160100 3.147575 43 H 7.610353 1.079206 9.807582 2.942073 8.491258 44 H 3.132766 8.509973 6.183735 8.503860 1.080562 45 H 9.030829 2.733198 11.338002 2.159268 9.483334 46 H 7.265081 4.026328 8.837767 2.141366 6.942006 47 H 10.738942 5.071799 13.186822 3.402283 10.810992 48 H 9.323927 5.888743 11.129035 3.401798 8.685079 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135683 8.073650 7.512904 8.385550 33 H 5.714934 4.877187 6.800912 6.111526 6.975130 34 H 7.044303 6.433016 8.253241 7.736629 8.562608 35 H 6.212247 4.690107 7.152698 5.873156 7.011012 36 H 7.674933 6.365842 8.732599 7.602658 8.704887 37 H 6.501431 5.569732 7.601690 6.818405 7.743750 38 H 6.939706 5.223789 7.781753 6.292889 7.503802 39 H 8.818123 7.022831 9.700398 8.095751 9.382642 40 H 11.127624 10.211727 12.360970 11.540397 12.554140 41 H 11.225882 9.498061 12.158846 10.577501 11.867483 42 H 9.157744 8.441456 10.260352 9.624664 10.476363 43 H 2.919313 4.307847 4.252979 5.307678 5.288932 44 H 9.647176 8.109997 10.342873 8.920518 10.012764 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292574 3.274577 0.000000 34 H 9.925514 2.612030 1.778364 0.000000 35 H 8.257602 3.057096 4.236957 4.729413 0.000000 36 H 9.988285 2.501876 4.715124 4.538872 1.774128 37 H 9.058932 2.479462 4.852993 4.875062 1.772712 38 H 8.669420 4.038252 2.590203 3.468253 3.464098 39 H 10.533628 4.296509 4.529730 4.590440 3.534879 40 H 13.915544 4.479593 6.133070 4.638596 6.465437 41 H 13.016413 5.775430 6.598262 6.122228 5.566838 42 H 11.746110 4.901643 3.585893 2.547583 6.828772 43 H 6.629019 5.152921 4.678673 5.370254 5.910129 44 H 10.984860 6.968271 4.767687 5.189341 7.121370 45 H 4.580976 6.840421 5.934036 7.074790 6.670501 46 H 4.598004 5.564146 4.373525 5.917187 3.842682 47 H 2.671442 8.952583 7.697056 9.098696 8.168286 48 H 2.673004 8.039930 6.590031 8.252843 6.095081 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807040 0.000000 39 H 3.136756 4.686486 2.431169 0.000000 40 H 4.982736 6.165458 6.055317 4.945805 0.000000 41 H 4.509619 6.275375 4.785732 2.500557 4.291370 42 H 6.422518 7.178473 4.529586 5.371307 4.634902 43 H 6.812817 5.587281 6.673650 8.349929 9.327416 44 H 7.261956 8.341004 3.693474 4.687901 7.088120 45 H 7.980164 6.702352 7.475589 9.324009 11.166251 46 H 5.540293 4.967557 4.298671 6.001532 9.453421 47 H 9.715418 8.509995 8.816638 10.758857 13.264930 48 H 7.851231 7.238229 6.365947 8.066115 11.880340 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479568 7.592988 0.000000 44 H 5.807363 4.162743 9.320953 0.000000 45 H 11.662268 9.216709 2.261784 10.139987 0.000000 46 H 8.478404 7.876568 4.774544 7.340568 4.286961 47 H 13.210015 11.081626 4.705401 11.281210 2.454515 48 H 10.520685 10.016735 6.327689 8.865309 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748643 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428626090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2535 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1474 492. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000303 -0.000001404 -0.000000930 2 9 0.000000157 -0.000001145 -0.000000225 3 9 -0.000000069 0.000000396 -0.000000001 4 8 -0.000000122 0.000000648 0.000000263 5 7 0.000000012 -0.000000445 0.000001319 6 7 0.000000016 -0.000000102 -0.000000614 7 7 -0.000000170 0.000000156 0.000001774 8 7 -0.000000052 -0.000000494 0.000002453 9 7 -0.000000112 0.000001382 -0.000000103 10 6 -0.000000004 -0.000000013 0.000000060 11 6 0.000000074 -0.000000222 -0.000000759 12 6 -0.000000029 -0.000000619 0.000000621 13 6 -0.000000029 0.000000083 0.000000073 14 6 0.000000036 0.000000485 -0.000001234 15 6 0.000000166 -0.000000374 -0.000000838 16 6 0.000000091 -0.000000445 -0.000000201 17 6 -0.000000113 0.000000758 0.000000183 18 6 0.000000123 -0.000000407 -0.000000634 19 6 0.000000054 -0.000000379 -0.000000143 20 6 -0.000000134 0.000000894 0.000000150 21 6 -0.000000097 -0.000000981 0.000001700 22 6 0.000000259 -0.000001237 -0.000000893 23 6 -0.000000034 0.000000298 0.000000095 24 6 0.000000070 -0.000000121 -0.000000579 25 6 -0.000000253 0.000000011 0.000002172 26 6 0.000000179 -0.000000404 -0.000000695 27 6 -0.000000017 0.000000629 -0.000000387 28 6 0.000000089 -0.000000040 -0.000000791 29 6 0.000000026 0.000001039 -0.000000067 30 6 0.000000027 0.000000674 -0.000000331 31 6 -0.000000463 0.000000873 -0.000000038 32 1 0.000000194 -0.000000642 -0.000000922 33 1 0.000000018 -0.000000626 0.000000603 34 1 0.000000155 -0.000001123 0.000000422 35 1 -0.000000031 0.000000918 -0.000001107 36 1 0.000000022 0.000000647 -0.000001278 37 1 0.000000132 0.000000300 -0.000001826 38 1 -0.000000189 0.000000652 0.000000762 39 1 -0.000000192 0.000001225 0.000000275 40 1 0.000000152 -0.000000830 -0.000000237 41 1 -0.000000229 0.000001413 0.000000271 42 1 0.000000068 -0.000001420 0.000001580 43 1 0.000000321 -0.000001613 -0.000000953 44 1 -0.000000319 0.000000496 0.000002727 45 1 0.000000225 -0.000001031 -0.000000903 46 1 -0.000000131 0.000000941 -0.000000193 47 1 0.000000075 -0.000000387 -0.000000686 48 1 -0.000000254 0.000001585 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000000744 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 0.000000063 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 20 28 DE= 4.09D-12 DEPred=-1.71D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00292 0.00294 0.00363 0.00524 Eigenvalues --- 0.00730 0.00997 0.01252 0.01523 0.01563 Eigenvalues --- 0.01812 0.01896 0.02017 0.02101 0.02120 Eigenvalues --- 0.02173 0.02192 0.02202 0.02213 0.02223 Eigenvalues --- 0.02230 0.02231 0.02238 0.02263 0.02274 Eigenvalues --- 0.02293 0.02309 0.02314 0.02326 0.02446 Eigenvalues --- 0.02528 0.02534 0.02614 0.02932 0.03958 Eigenvalues --- 0.04866 0.04906 0.05096 0.05471 0.05603 Eigenvalues --- 0.05692 0.05854 0.05999 0.06520 0.06606 Eigenvalues --- 0.07374 0.08248 0.08335 0.09407 0.12453 Eigenvalues --- 0.14496 0.15068 0.15333 0.15965 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16040 0.16107 0.16177 0.16702 0.16931 Eigenvalues --- 0.17856 0.19018 0.20463 0.22001 0.22229 Eigenvalues --- 0.22798 0.23098 0.23163 0.23955 0.24146 Eigenvalues --- 0.24192 0.24657 0.24863 0.25027 0.25070 Eigenvalues --- 0.25162 0.25825 0.25955 0.26894 0.27587 Eigenvalues --- 0.27767 0.28613 0.29224 0.30666 0.31359 Eigenvalues --- 0.31801 0.32747 0.33733 0.34569 0.34662 Eigenvalues --- 0.34752 0.34805 0.34856 0.34995 0.35261 Eigenvalues --- 0.35480 0.35514 0.35559 0.35626 0.35664 Eigenvalues --- 0.35707 0.35744 0.35806 0.35989 0.36212 Eigenvalues --- 0.36336 0.41201 0.42200 0.42832 0.43153 Eigenvalues --- 0.43246 0.44379 0.45021 0.45724 0.46404 Eigenvalues --- 0.47084 0.47116 0.47787 0.48010 0.48255 Eigenvalues --- 0.48677 0.49205 0.49950 0.50709 0.52430 Eigenvalues --- 0.52977 0.53397 0.55304 0.56303 0.61397 Eigenvalues --- 0.64820 0.66919 1.30717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.07936833D-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: 0.33832 0.66168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 -0.00000 0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 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1.98288 -0.00000 0.00000 -0.00000 0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 -0.00000 2.04385 A41 2.16154 0.00000 -0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 0.00000 0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 0.00000 -0.00000 0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 -0.00000 0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 -0.00000 0.00000 2.11071 A59 2.24874 0.00000 -0.00000 0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 -0.00000 0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 -0.00000 0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 -0.00000 0.00000 2.10269 A75 2.09103 0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 0.00000 -0.00000 0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00001 -0.00001 -0.00000 -2.80331 D6 -0.72203 0.00000 0.00001 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0.00236 D79 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 0.00000 0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 0.00000 0.00000 -0.00838 D85 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13306 -0.00000 0.00000 0.00000 0.00000 -3.13306 D87 3.13786 -0.00000 -0.00000 0.00000 -0.00000 3.13786 D88 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D89 -3.02418 0.00000 0.00001 0.00000 0.00001 -3.02417 D90 0.11830 0.00000 0.00001 0.00000 0.00001 0.11832 D91 0.12377 0.00000 0.00001 0.00000 0.00001 0.12379 D92 -3.01693 0.00000 0.00001 0.00000 0.00001 -3.01691 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01480 D103 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 -0.00000 -0.00000 0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D108 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 -0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 -0.00000 -0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.542444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756080 2.566264 2 9 0 -3.543381 -1.064376 1.751928 3 9 0 -7.013223 -1.084959 -1.384331 4 8 0 -0.862905 0.247589 -1.285237 5 7 0 -2.102847 2.038671 0.692613 6 7 0 1.537944 -1.033567 0.245866 7 7 0 -1.813304 2.731622 -0.432890 8 7 0 -3.461641 3.752078 0.709116 9 7 0 8.616629 1.011388 -1.643850 10 6 0 -1.550179 -0.226194 -0.152435 11 6 0 -0.892482 -1.580438 0.255443 12 6 0 -1.404830 0.801801 0.992774 13 6 0 -3.031914 -0.458065 -0.478801 14 6 0 -0.804416 -2.536415 -0.938002 15 6 0 0.471518 -1.408356 0.874420 16 6 0 -3.957969 -0.864474 0.476868 17 6 0 -3.518060 -0.274844 -1.772116 18 6 0 2.642580 -0.990297 1.071789 19 6 0 -5.295657 -1.082345 0.208416 20 6 0 -4.853723 -0.481102 -2.094464 21 6 0 -3.089129 2.662030 1.353764 22 6 0 2.397834 -1.348119 2.366196 23 6 0 -5.720266 -0.881225 -1.093531 24 6 0 3.937123 -0.570122 0.504540 25 6 0 -2.655584 3.746359 -0.377910 26 6 0 5.120668 -0.636245 1.247361 27 6 0 3.989578 -0.091523 -0.808274 28 6 0 6.324536 -0.230120 0.700024 29 6 0 5.189429 0.316243 -1.365531 30 6 0 6.364485 0.249945 -0.612525 31 6 0 7.610689 0.671289 -1.184013 32 1 0 -1.541919 -2.019590 1.017025 33 1 0 -0.345642 1.026695 1.126229 34 1 0 -1.811766 0.414563 1.925199 35 1 0 -0.142172 -2.124462 -1.698770 36 1 0 -1.790177 -2.697963 -1.378295 37 1 0 -0.409429 -3.502354 -0.615951 38 1 0 -1.040485 1.204211 -1.362712 39 1 0 -2.815922 0.030259 -2.537552 40 1 0 -5.977903 -1.396727 0.987583 41 1 0 -5.224081 -0.337086 -3.102011 42 1 0 -3.493194 2.294129 2.286047 43 1 0 3.083719 -1.389006 3.198407 44 1 0 -2.683352 4.505135 -1.146742 45 1 0 5.108755 -1.015577 2.262746 46 1 0 3.072974 -0.043774 -1.382694 47 1 0 7.237132 -0.285594 1.282043 48 1 0 5.221856 0.687809 -2.383244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628554 4.258001 6.293799 0.000000 5 N 5.099231 3.581366 6.179203 2.942333 0.000000 6 N 2.557396 5.299909 8.705322 3.122453 4.784724 7 N 5.971805 4.709161 6.520022 2.792880 1.353061 8 N 7.173346 4.928728 6.355562 4.797115 2.186860 9 N 9.348711 12.794763 15.771946 9.517014 11.019144 10 C 3.870994 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390869 3.841100 12 C 3.691372 2.938083 6.376877 2.406277 1.451610 13 C 5.019706 2.367564 4.130835 2.419275 2.910166 14 C 3.908873 4.111514 6.391808 2.806185 5.027549 15 C 1.748212 4.124045 7.824825 3.030999 4.306089 16 C 5.219909 1.355589 3.584306 3.731101 3.451996 17 C 6.257889 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223680 9.963735 4.401859 5.642473 19 C 6.516370 2.335213 2.342410 4.863025 4.491016 20 C 7.393020 4.105110 2.352099 4.136722 4.656649 21 C 5.972028 3.775047 6.077467 4.213066 1.341063 22 C 1.717333 5.979622 10.134283 5.148948 5.875998 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599882 11.123981 5.187699 6.581976 25 C 7.105389 5.335500 6.583581 4.034642 2.089913 26 C 4.708383 8.689282 12.424108 6.557314 7.722829 27 C 4.970608 8.015394 11.062566 4.887646 6.626313 28 C 6.081071 9.958828 13.526680 7.471865 8.727442 29 C 6.287750 9.374787 12.282851 6.053256 7.770457 30 C 6.763469 10.270535 13.466281 7.258630 8.752065 31 C 8.193880 11.663857 14.730354 8.484784 9.987204 32 H 2.772094 2.336314 6.047744 3.301753 4.109667 33 H 3.316603 3.871642 7.430923 2.586452 2.073617 34 H 3.412163 2.283807 6.344818 3.351883 2.059544 35 H 4.371207 4.959771 6.956348 2.513383 5.186004 36 H 4.780910 3.942160 5.466445 3.089462 5.179008 37 H 3.808027 4.623012 7.074199 3.836099 5.939946 38 H 5.232243 4.594775 6.396433 0.976045 2.459532 39 H 6.472761 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606734 5.833754 5.187005 41 H 8.350656 5.187911 2.590514 4.760501 5.457609 42 H 5.866606 3.401082 6.105777 4.884753 2.130107 43 H 2.453444 6.790887 11.092437 6.193331 6.702868 44 H 8.044888 6.337301 7.074842 4.632484 3.131080 45 H 4.439776 8.667339 12.658923 7.060063 7.987549 46 H 4.895006 7.392133 10.139795 3.947852 5.952529 47 H 6.782489 10.818815 14.519681 8.513860 9.642865 48 H 7.109289 9.848816 12.403132 6.198688 8.058350 6 7 8 9 10 6 N 0.000000 7 N 5.086081 0.000000 8 N 6.936342 2.250005 0.000000 9 N 7.606619 10.639978 12.606841 0.000000 10 C 3.216675 2.982712 4.496955 10.349876 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547727 2.433840 3.607640 10.364621 1.545770 13 C 4.662611 3.414854 4.395579 11.798525 1.534867 14 C 3.024359 5.387506 7.022748 10.091641 2.551549 15 C 1.293373 4.906005 6.490542 8.862262 2.557185 16 C 5.503363 4.284758 4.648960 12.889407 2.569216 17 C 5.496461 3.706556 4.730305 12.203341 2.549174 18 C 1.379944 5.997637 7.738422 6.860809 4.434164 19 C 6.833877 5.204268 5.194801 14.190360 3.858991 20 C 6.829038 4.725100 5.264766 13.560272 3.840554 21 C 6.024506 2.196521 1.320054 12.195699 3.602616 22 C 2.309579 6.497142 7.943008 7.766669 4.815499 23 C 7.382330 5.362226 5.460624 14.471745 4.324852 24 C 2.457184 6.696843 8.571171 5.386514 5.537183 25 C 6.389246 1.319905 1.353287 11.668139 4.129642 26 C 3.741226 7.889597 9.654176 4.826546 6.828453 27 C 2.830047 6.464093 8.520352 4.829514 5.580069 28 C 4.874756 8.733833 10.565379 3.505536 7.920722 29 C 4.213304 7.466066 9.536778 3.508046 6.869364 30 C 5.067518 8.547937 10.514962 2.591444 7.942311 31 C 6.467559 9.675784 11.647819 1.157166 9.262351 32 H 3.324528 4.974929 6.090343 10.929922 2.141021 33 H 2.927048 2.737090 4.160666 9.380612 2.157689 34 H 4.017187 3.305957 3.916625 11.038375 2.189877 35 H 2.791854 5.289300 7.165927 9.303395 2.824369 36 H 4.060111 5.511327 6.982414 11.051309 2.769472 37 H 3.260352 6.392717 7.981139 10.143972 3.499911 38 H 3.774052 1.948025 4.079962 9.663130 1.941808 39 H 5.275915 3.568222 4.980937 11.509324 2.712315 40 H 7.561083 6.033647 5.737535 15.024108 4.719589 41 H 7.577489 5.307973 5.861070 13.982484 4.712732 42 H 6.367751 3.225841 2.147864 12.795989 4.009181 43 H 3.351606 7.358447 8.687293 7.734497 5.835520 44 H 7.101824 2.100456 2.148729 11.838199 4.965703 45 H 4.101076 8.320027 9.929551 5.628078 7.127246 46 H 2.447083 5.699181 7.841260 5.649219 4.787522 47 H 5.840709 9.693038 11.449663 3.485115 8.903825 48 H 4.842165 7.581196 9.713679 3.489397 7.188350 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480425 17 C 3.565001 3.642736 1.393762 3.629645 4.919933 18 C 3.675779 4.427120 5.906563 4.279197 2.219739 19 C 4.431508 4.393604 2.446737 4.857967 5.814649 20 C 4.735191 4.803305 2.435136 4.686001 6.167030 21 C 4.902050 2.535276 3.618917 6.123393 5.429182 22 C 3.916048 4.579159 6.194221 4.752282 2.437154 23 C 5.061238 5.080180 2.790016 5.189357 6.518350 24 C 4.940432 5.536877 7.038963 5.331925 3.584671 25 C 5.646630 3.480457 4.222439 6.573719 6.157774 26 C 6.167120 6.686921 8.335225 6.594928 4.727562 27 C 5.213719 5.756860 7.038768 5.383001 4.116097 28 C 7.355702 7.803439 9.433173 7.669686 5.972979 29 C 6.573781 7.020087 8.305199 6.651813 5.500028 30 C 7.534404 7.952596 9.423985 7.698239 6.299844 31 C 8.913261 9.275506 10.725566 9.009100 7.715558 32 H 1.092992 2.824824 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143341 2.580819 34 H 2.759202 1.088562 2.833630 4.233314 3.104924 35 H 2.162840 4.171539 3.551875 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772055 3.757183 39 H 3.754302 3.879389 2.126868 3.632153 4.951608 40 H 5.141136 5.074105 3.422019 5.636642 6.450423 41 H 5.619713 5.714106 3.420740 5.390122 7.028475 42 H 5.089138 2.874171 3.928324 6.399858 5.605357 43 H 4.950541 5.459994 7.196491 5.791720 3.496410 44 H 6.496733 4.463948 5.020060 7.290913 7.000548 45 H 6.353202 6.880587 8.607984 6.893716 4.856510 46 H 4.557375 5.138928 6.185332 4.630893 3.704622 47 H 8.295851 8.714908 10.420347 8.640677 6.870247 48 H 7.035108 7.437975 8.547787 6.985721 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822988 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310491 6.802315 4.494544 4.988321 22 C 6.648286 7.298997 1.365074 7.994777 8.557704 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900626 7.800648 1.474503 9.251718 9.167427 25 C 4.866892 4.342551 7.253143 5.534451 5.064564 26 C 9.114131 9.158356 2.509401 10.477511 10.520473 27 C 8.087802 7.571475 2.481296 9.393134 8.944833 28 C 10.304470 10.148407 3.777946 11.661768 11.525000 29 C 9.405499 8.736994 3.759523 10.694409 10.101089 30 C 10.439433 9.964174 4.269390 11.764687 11.339258 31 C 11.787745 11.184368 5.703649 13.099155 12.550637 32 H 2.731914 3.837783 4.309580 3.952571 4.797536 33 H 4.128813 4.489838 3.605647 5.458303 5.741873 34 H 2.887869 4.129996 4.747962 4.162400 5.119904 35 H 4.569604 3.850077 4.088664 5.593012 5.005589 36 H 3.391553 3.002030 5.344939 4.173280 3.848725 37 H 4.554646 4.627864 4.298099 5.514640 5.573663 38 H 4.021843 2.914377 4.930277 5.079692 4.232792 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669593 4.803012 7.064673 4.354997 5.361140 43 H 7.567515 8.338522 2.208184 8.902136 9.583411 44 H 5.752692 4.892446 7.967886 6.315103 5.520077 45 H 9.242168 9.552525 2.738802 10.605494 10.886777 46 H 7.318858 6.606571 2.665639 8.581623 7.970596 47 H 11.238936 11.180437 4.653033 12.603900 12.554991 48 H 9.739559 8.813984 4.626657 10.975802 10.147268 21 22 23 24 25 21 C 0.000000 22 C 6.871177 0.000000 23 C 5.046463 8.836926 0.000000 24 C 7.780502 2.537804 9.793660 0.000000 25 C 2.088642 7.682503 5.596331 7.929346 0.000000 26 C 8.848204 3.028593 11.093495 1.398904 9.072972 27 C 7.897123 3.766953 9.746080 1.398316 7.685879 28 C 9.869599 4.409652 12.195000 2.419412 9.880125 29 C 9.023957 4.948625 10.978586 2.418901 8.618893 30 C 9.952651 5.211612 12.147103 2.795073 9.676859 31 C 11.175396 6.622374 13.421358 4.229350 10.747196 32 H 4.942146 4.218151 4.817562 5.690651 6.035914 33 H 3.202001 3.834569 6.119973 4.612852 3.872317 34 H 2.647508 4.585004 5.105700 6.003133 4.137295 35 H 6.396329 4.855748 5.746920 4.889907 6.521385 36 H 6.154750 5.777779 4.339035 6.393336 6.578677 37 H 7.004298 4.627597 5.941666 5.361529 7.592478 38 H 3.701543 5.678132 5.130482 5.604594 3.168737 39 H 4.705656 7.289027 3.369156 7.430908 4.301065 40 H 4.995258 8.488575 2.159433 9.961142 6.273253 41 H 5.779848 9.434885 2.139224 9.848308 5.540075 42 H 1.080634 6.926515 5.144343 8.160105 3.147575 43 H 7.610365 1.079206 9.807585 2.942073 8.491268 44 H 3.132766 8.509980 6.183733 8.503862 1.080562 45 H 9.030855 2.733199 11.338004 2.159268 9.483357 46 H 7.265060 4.026327 8.837761 2.141366 6.941980 47 H 10.738962 5.071800 13.186823 3.402283 10.811009 48 H 9.323908 5.888742 11.129028 3.401798 8.685054 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135684 8.073649 7.512905 8.385550 33 H 5.714944 4.877176 6.800919 6.111515 6.975128 34 H 7.044310 6.433008 8.253246 7.736621 8.562606 35 H 6.212243 4.690115 7.152695 5.873164 7.011014 36 H 7.674929 6.365848 8.732596 7.602664 8.704889 37 H 6.501421 5.569741 7.601683 6.818413 7.743750 38 H 6.939710 5.223779 7.781756 6.292879 7.503799 39 H 8.818121 7.022824 9.700395 8.095743 9.382636 40 H 11.127627 10.211725 12.360973 11.540394 12.554139 41 H 11.225879 9.498054 12.158843 10.577494 11.867477 42 H 9.157761 8.441448 10.260367 9.624656 10.476366 43 H 2.919314 4.307846 4.252979 5.307676 5.288931 44 H 9.647189 8.109983 10.342883 8.920502 10.012761 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292571 3.274577 0.000000 34 H 9.925511 2.612029 1.778364 0.000000 35 H 8.257605 3.057096 4.236958 4.729413 0.000000 36 H 9.988288 2.501876 4.715125 4.538872 1.774128 37 H 9.058933 2.479463 4.852993 4.875062 1.772712 38 H 8.669415 4.038252 2.590202 3.468253 3.464097 39 H 10.533622 4.296508 4.529730 4.590443 3.534872 40 H 13.915543 4.479595 6.133071 4.638598 6.465435 41 H 13.016407 5.775430 6.598263 6.122231 5.566830 42 H 11.746112 4.901638 3.585896 2.547583 6.828768 43 H 6.629018 5.152921 4.678681 5.370260 5.910128 44 H 10.984855 6.968270 4.767686 5.189341 7.121369 45 H 4.580976 6.840419 5.934053 7.074803 6.670492 46 H 4.598004 5.564148 4.373504 5.917171 3.842698 47 H 2.671442 8.952582 7.697067 9.098704 8.168281 48 H 2.673004 8.039932 6.590014 8.252829 6.095094 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807040 0.000000 39 H 3.136754 4.686482 2.431170 0.000000 40 H 4.982734 6.165459 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785732 2.500557 4.291370 42 H 6.422511 7.178469 4.529585 5.371304 4.634890 43 H 6.812814 5.587276 6.673653 8.349928 9.327421 44 H 7.261956 8.341004 3.693474 4.687904 7.088116 45 H 7.980155 6.702336 7.475598 9.324008 11.166257 46 H 5.540305 4.967575 4.298653 6.001523 9.453416 47 H 9.715413 8.509984 8.816643 10.758855 13.264934 48 H 7.851241 7.238243 6.365931 8.066106 11.880335 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479568 7.593002 0.000000 44 H 5.807365 4.162743 9.320962 0.000000 45 H 11.662266 9.216736 2.261787 10.140009 0.000000 46 H 8.478396 7.876549 4.774543 7.340541 4.286961 47 H 13.210012 11.081647 4.705403 11.281227 2.454515 48 H 10.520677 10.016718 6.327687 8.865282 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748642 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8429350637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000001390 -0.000000988 2 9 0.000000172 -0.000001144 -0.000000215 3 9 -0.000000082 0.000000387 -0.000000006 4 8 -0.000000117 0.000000612 0.000000231 5 7 -0.000000113 -0.000000444 0.000001383 6 7 0.000000019 -0.000000134 -0.000000586 7 7 -0.000000061 0.000000211 0.000001608 8 7 -0.000000015 -0.000000624 0.000002486 9 7 -0.000000226 0.000001283 -0.000000058 10 6 -0.000000003 -0.000000079 0.000000085 11 6 0.000000073 -0.000000133 -0.000000747 12 6 0.000000087 -0.000000697 0.000000595 13 6 -0.000000011 0.000000119 -0.000000008 14 6 0.000000057 0.000000441 -0.000001253 15 6 0.000000178 -0.000000430 -0.000000819 16 6 0.000000143 -0.000000460 -0.000000101 17 6 -0.000000156 0.000000785 0.000000158 18 6 0.000000174 -0.000000409 -0.000000674 19 6 -0.000000040 -0.000000403 -0.000000181 20 6 -0.000000124 0.000000896 0.000000179 21 6 -0.000000137 -0.000000814 0.000001703 22 6 0.000000246 -0.000001183 -0.000000858 23 6 0.000000017 0.000000308 0.000000062 24 6 0.000000090 -0.000000097 -0.000000547 25 6 -0.000000331 -0.000000036 0.000002273 26 6 0.000000103 -0.000000403 -0.000000718 27 6 -0.000000071 0.000000622 -0.000000332 28 6 0.000000013 -0.000000084 -0.000000534 29 6 -0.000000141 0.000000966 -0.000000189 30 6 -0.000000063 0.000000636 -0.000000318 31 6 -0.000000029 0.000001067 -0.000000235 32 1 0.000000172 -0.000000626 -0.000000919 33 1 0.000000039 -0.000000619 0.000000630 34 1 0.000000109 -0.000001143 0.000000426 35 1 -0.000000028 0.000000921 -0.000001097 36 1 0.000000020 0.000000649 -0.000001279 37 1 0.000000124 0.000000305 -0.000001831 38 1 -0.000000186 0.000000715 0.000000778 39 1 -0.000000199 0.000001237 0.000000298 40 1 0.000000164 -0.000000848 -0.000000228 41 1 -0.000000232 0.000001419 0.000000285 42 1 0.000000072 -0.000001406 0.000001544 43 1 0.000000332 -0.000001589 -0.000000944 44 1 -0.000000319 0.000000486 0.000002719 45 1 0.000000224 -0.000000970 -0.000000888 46 1 -0.000000112 0.000000893 -0.000000221 47 1 0.000000125 -0.000000338 -0.000000664 48 1 -0.000000221 0.000001543 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000740 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 0.000000032 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 20 29 DE= -1.64D-11 DEPred=-1.54D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00288 0.00313 0.00427 0.00518 Eigenvalues --- 0.00644 0.01002 0.01215 0.01526 0.01538 Eigenvalues --- 0.01815 0.01898 0.02009 0.02104 0.02120 Eigenvalues --- 0.02173 0.02191 0.02203 0.02211 0.02222 Eigenvalues --- 0.02229 0.02232 0.02238 0.02262 0.02273 Eigenvalues --- 0.02282 0.02305 0.02311 0.02326 0.02454 Eigenvalues --- 0.02525 0.02534 0.02624 0.02931 0.03955 Eigenvalues --- 0.04877 0.04916 0.05146 0.05469 0.05598 Eigenvalues --- 0.05668 0.05841 0.06023 0.06512 0.06614 Eigenvalues --- 0.07372 0.08278 0.08335 0.09342 0.12368 Eigenvalues --- 0.13774 0.14862 0.15265 0.15959 0.15979 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16082 0.16160 0.16600 0.16964 Eigenvalues --- 0.17889 0.19128 0.20340 0.21736 0.21992 Eigenvalues --- 0.22723 0.22796 0.23194 0.23927 0.24070 Eigenvalues --- 0.24200 0.24659 0.24819 0.25027 0.25064 Eigenvalues --- 0.25142 0.25830 0.25915 0.26769 0.27429 Eigenvalues --- 0.27676 0.28617 0.29261 0.30763 0.31347 Eigenvalues --- 0.31824 0.32726 0.33734 0.34549 0.34661 Eigenvalues --- 0.34703 0.34791 0.34885 0.34976 0.35259 Eigenvalues --- 0.35480 0.35514 0.35561 0.35627 0.35667 Eigenvalues --- 0.35691 0.35748 0.35788 0.35970 0.36208 Eigenvalues --- 0.36355 0.40789 0.42049 0.42283 0.42973 Eigenvalues --- 0.43164 0.43550 0.44941 0.45556 0.46306 Eigenvalues --- 0.46988 0.47127 0.47768 0.47962 0.48178 Eigenvalues --- 0.48671 0.49190 0.49650 0.50627 0.52331 Eigenvalues --- 0.52822 0.53426 0.55319 0.56310 0.61355 Eigenvalues --- 0.63702 0.66843 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.98957689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69394 0.30606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 0.00000 1.90320 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 -0.00000 0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 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D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.803666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756083 2.566261 2 9 0 -3.543380 -1.064376 1.751928 3 9 0 -7.013224 -1.084959 -1.384328 4 8 0 -0.862907 0.247588 -1.285240 5 7 0 -2.102846 2.038671 0.692613 6 7 0 1.537943 -1.033567 0.245865 7 7 0 -1.813306 2.731621 -0.432892 8 7 0 -3.461636 3.752081 0.709120 9 7 0 8.616630 1.011388 -1.643847 10 6 0 -1.550180 -0.226195 -0.152437 11 6 0 -0.892482 -1.580439 0.255440 12 6 0 -1.404829 0.801801 0.992772 13 6 0 -3.031915 -0.458066 -0.478801 14 6 0 -0.804416 -2.536415 -0.938005 15 6 0 0.471517 -1.408357 0.874418 16 6 0 -3.957969 -0.864474 0.476868 17 6 0 -3.518062 -0.274844 -1.772116 18 6 0 2.642580 -0.990297 1.071789 19 6 0 -5.295657 -1.082345 0.208418 20 6 0 -4.853726 -0.481102 -2.094463 21 6 0 -3.089124 2.662032 1.353767 22 6 0 2.397833 -1.348121 2.366195 23 6 0 -5.720268 -0.881225 -1.093529 24 6 0 3.937123 -0.570122 0.504541 25 6 0 -2.655584 3.746360 -0.377909 26 6 0 5.120666 -0.636240 1.247364 27 6 0 3.989579 -0.091527 -0.808275 28 6 0 6.324534 -0.230115 0.700027 29 6 0 5.189430 0.316240 -1.365532 30 6 0 6.364485 0.249946 -0.612523 31 6 0 7.610690 0.671289 -1.184010 32 1 0 -1.541920 -2.019591 1.017022 33 1 0 -0.345641 1.026694 1.126226 34 1 0 -1.811764 0.414563 1.925198 35 1 0 -0.142171 -2.124461 -1.698773 36 1 0 -1.790177 -2.697963 -1.378299 37 1 0 -0.409428 -3.502354 -0.615955 38 1 0 -1.040488 1.204210 -1.362715 39 1 0 -2.815924 0.030259 -2.537552 40 1 0 -5.977902 -1.396727 0.987585 41 1 0 -5.224084 -0.337087 -3.102009 42 1 0 -3.493186 2.294133 2.286052 43 1 0 3.083717 -1.389010 3.198407 44 1 0 -2.683354 4.505135 -1.146741 45 1 0 5.108752 -1.015567 2.262751 46 1 0 3.072976 -0.043781 -1.382697 47 1 0 7.237130 -0.285585 1.282049 48 1 0 5.221859 0.687802 -2.383246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628556 4.258001 6.293799 0.000000 5 N 5.099232 3.581367 6.179204 2.942333 0.000000 6 N 2.557395 5.299908 8.705323 3.122455 4.784723 7 N 5.971807 4.709160 6.520020 2.792880 1.353061 8 N 7.173346 4.928731 6.355569 4.797117 2.186860 9 N 9.348712 12.794762 15.771949 9.517017 11.019143 10 C 3.870995 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691373 2.938083 6.376877 2.406277 1.451610 13 C 5.019705 2.367564 4.130835 2.419274 2.910167 14 C 3.908872 4.111516 6.391810 2.806184 5.027549 15 C 1.748212 4.124045 7.824825 3.031001 4.306088 16 C 5.219907 1.355589 3.584306 3.731101 3.451996 17 C 6.257889 3.611493 3.608715 2.749515 3.664707 18 C 2.536378 6.223679 9.963736 4.401861 5.642471 19 C 6.516368 2.335213 2.342410 4.863025 4.491017 20 C 7.393019 4.105110 2.352099 4.136721 4.656649 21 C 5.972027 3.775049 6.077473 4.213068 1.341063 22 C 1.717333 5.979620 10.134283 5.148950 5.875997 23 C 7.477733 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599881 11.123982 5.187702 6.581975 25 C 7.105390 5.335500 6.583581 4.034643 2.089913 26 C 4.708383 8.689280 12.424108 6.557315 7.722825 27 C 4.970608 8.015394 11.062569 4.887649 6.626315 28 C 6.081071 9.958826 13.526681 7.471867 8.727438 29 C 6.287751 9.374787 12.282854 6.053259 7.770458 30 C 6.763469 10.270534 13.466283 7.258633 8.752063 31 C 8.193880 11.663856 14.730356 8.484787 9.987202 32 H 2.772094 2.336315 6.047743 3.301753 4.109668 33 H 3.316605 3.871642 7.430924 2.586452 2.073617 34 H 3.412162 2.283808 6.344818 3.351883 2.059544 35 H 4.371207 4.959772 6.956351 2.513382 5.186004 36 H 4.780910 3.942163 5.466447 3.089460 5.179009 37 H 3.808026 4.623014 7.074201 3.836098 5.939947 38 H 5.232245 4.594775 6.396432 0.976045 2.459533 39 H 6.472761 4.486319 4.493435 2.330192 3.869905 40 H 6.911905 2.573242 2.606734 5.833754 5.187006 41 H 8.350655 5.187911 2.590514 4.760500 5.457610 42 H 5.866604 3.401086 6.105786 4.884756 2.130107 43 H 2.453444 6.790884 11.092436 6.193334 6.702868 44 H 8.044890 6.337301 7.074841 4.632485 3.131079 45 H 4.439776 8.667336 12.658922 7.060064 7.987543 46 H 4.895007 7.392135 10.139798 3.947857 5.952533 47 H 6.782489 10.818812 14.519682 8.513862 9.642860 48 H 7.109290 9.848817 12.403136 6.198692 8.058353 6 7 8 9 10 6 N 0.000000 7 N 5.086081 0.000000 8 N 6.936341 2.250005 0.000000 9 N 7.606619 10.639980 12.606838 0.000000 10 C 3.216675 2.982712 4.496957 10.349876 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547725 2.433840 3.607640 10.364619 1.545770 13 C 4.662612 3.414853 4.395583 11.798527 1.534867 14 C 3.024359 5.387505 7.022750 10.091641 2.551548 15 C 1.293372 4.906006 6.490542 8.862262 2.557186 16 C 5.503363 4.284757 4.648964 12.889408 2.569216 17 C 5.496463 3.706555 4.730311 12.203344 2.549174 18 C 1.379944 5.997637 7.738419 6.860809 4.434165 19 C 6.833878 5.204266 5.194806 14.190361 3.858991 20 C 6.829040 4.725099 5.264772 13.560275 3.840554 21 C 6.024504 2.196521 1.320054 12.195695 3.602618 22 C 2.309579 6.497143 7.943005 7.766669 4.815499 23 C 7.382331 5.362224 5.460630 14.471747 4.324852 24 C 2.457185 6.696844 8.571168 5.386514 5.537183 25 C 6.389246 1.319905 1.353287 11.668140 4.129642 26 C 3.741226 7.889596 9.654169 4.826546 6.828453 27 C 2.830047 6.464097 8.520353 4.829514 5.580071 28 C 4.874757 8.733832 10.565372 3.505536 7.920722 29 C 4.213304 7.466070 9.536778 3.508046 6.869365 30 C 5.067518 8.547938 10.514958 2.591444 7.942312 31 C 6.467559 9.675786 11.647816 1.157166 9.262351 32 H 3.324528 4.974929 6.090346 10.929922 2.141021 33 H 2.927046 2.737091 4.160665 9.380610 2.157689 34 H 4.017185 3.305957 3.916625 11.038373 2.189877 35 H 2.791855 5.289299 7.165929 9.303396 2.824369 36 H 4.060112 5.511326 6.982418 11.051309 2.769471 37 H 3.260353 6.392717 7.981141 10.143972 3.499911 38 H 3.774054 1.948025 4.079964 9.663133 1.941808 39 H 5.275917 3.568221 4.980942 11.509328 2.712315 40 H 7.561083 6.033645 5.737539 15.024108 4.719589 41 H 7.577490 5.307972 5.861077 13.982489 4.712732 42 H 6.367748 3.225841 2.147864 12.795983 4.009183 43 H 3.351606 7.358449 8.687290 7.734498 5.835520 44 H 7.101825 2.100456 2.148729 11.838201 4.965703 45 H 4.101076 8.320024 9.929541 5.628078 7.127245 46 H 2.447083 5.699188 7.841264 5.649219 4.787524 47 H 5.840709 9.693036 11.449654 3.485115 8.903825 48 H 4.842165 7.581202 9.713682 3.489397 7.188352 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839551 4.480424 17 C 3.565001 3.642736 1.393762 3.629645 4.919933 18 C 3.675779 4.427118 5.906564 4.279198 2.219739 19 C 4.431508 4.393604 2.446737 4.857969 5.814649 20 C 4.735191 4.803305 2.435136 4.686002 6.167030 21 C 4.902052 2.535276 3.618921 6.123395 5.429181 22 C 3.916048 4.579158 6.194221 4.752282 2.437154 23 C 5.061238 5.080181 2.790016 5.189359 6.518350 24 C 4.940432 5.536876 7.038964 5.331926 3.584671 25 C 5.646631 3.480457 4.222440 6.573720 6.157775 26 C 6.167121 6.686918 8.335225 6.594930 4.727562 27 C 5.213719 5.756861 7.038770 5.383001 4.116097 28 C 7.355702 7.803436 9.433173 7.669687 5.972979 29 C 6.573781 7.020087 8.305201 6.651812 5.500028 30 C 7.534404 7.952595 9.423986 7.698239 6.299844 31 C 8.913261 9.275505 10.725568 9.009100 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143341 2.580819 34 H 2.759202 1.088562 2.833630 4.233315 3.104922 35 H 2.162840 4.171538 3.551877 1.089514 2.740572 36 H 2.173435 4.244857 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772054 3.757184 39 H 3.754302 3.879388 2.126868 3.632153 4.951609 40 H 5.141137 5.074106 3.422019 5.636644 6.450423 41 H 5.619712 5.714106 3.420740 5.390123 7.028476 42 H 5.089140 2.874171 3.928330 6.399861 5.605355 43 H 4.950541 5.459993 7.196491 5.791720 3.496411 44 H 6.496733 4.463948 5.020060 7.290913 7.000549 45 H 6.353203 6.880582 8.607983 6.893720 4.856511 46 H 4.557375 5.138930 6.185334 4.630890 3.704622 47 H 8.295852 8.714904 10.420347 8.640679 6.870247 48 H 7.035108 7.437976 8.547790 6.985720 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822989 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736320 4.310496 6.802312 4.494549 4.988326 22 C 6.648285 7.298997 1.365074 7.994776 8.557704 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900625 7.800650 1.474503 9.251718 9.167429 25 C 4.866892 4.342552 7.253143 5.534451 5.064564 26 C 9.114130 9.158357 2.509402 10.477510 10.520474 27 C 8.087803 7.571478 2.481297 9.393136 8.944836 28 C 10.304469 10.148409 3.777946 11.661768 11.525002 29 C 9.405500 8.736997 3.759523 10.694411 10.101093 30 C 10.439433 9.964176 4.269390 11.764688 11.339261 31 C 11.787746 11.184371 5.703649 13.099156 12.550640 32 H 2.731914 3.837782 4.309580 3.952571 4.797535 33 H 4.128813 4.489838 3.605645 5.458304 5.741873 34 H 2.887869 4.129996 4.747959 4.162401 5.119904 35 H 4.569606 3.850078 4.088665 5.593014 5.005591 36 H 3.391556 3.002030 5.344940 4.173282 3.848726 37 H 4.554647 4.627865 4.298100 5.514641 5.573663 38 H 4.021842 2.914376 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669600 4.803018 7.064668 4.355005 5.361148 43 H 7.567513 8.338522 2.208184 8.902135 9.583411 44 H 5.752691 4.892447 7.967887 6.315103 5.520077 45 H 9.242166 9.552526 2.738802 10.605493 10.886777 46 H 7.318860 6.606575 2.665639 8.581625 7.970600 47 H 11.238935 11.180438 4.653033 12.603899 12.554993 48 H 9.739561 8.813988 4.626657 10.975805 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046469 8.836925 0.000000 24 C 7.780498 2.537805 9.793661 0.000000 25 C 2.088642 7.682504 5.596332 7.929345 0.000000 26 C 8.848196 3.028593 11.093496 1.398904 9.072969 27 C 7.897123 3.766954 9.746082 1.398316 7.685882 28 C 9.869592 4.409652 12.195001 2.419412 9.880123 29 C 9.023956 4.948625 10.978589 2.418901 8.618896 30 C 9.952647 5.211613 12.147105 2.795073 9.676860 31 C 11.175391 6.622375 13.421360 4.229350 10.747196 32 H 4.942148 4.218150 4.817561 5.690651 6.035915 33 H 3.202000 3.834569 6.119973 4.612849 3.872317 34 H 2.647508 4.585001 5.105700 6.003130 4.137294 35 H 6.396331 4.855749 5.746922 4.889908 6.521385 36 H 6.154754 5.777780 4.339037 6.393337 6.578678 37 H 7.004300 4.627597 5.941667 5.361530 7.592478 38 H 3.701544 5.678135 5.130481 5.604597 3.168738 39 H 4.705660 7.289028 3.369156 7.430911 4.301066 40 H 4.995263 8.488573 2.159434 9.961141 6.273253 41 H 5.779854 9.434886 2.139224 9.848310 5.540076 42 H 1.080634 6.926510 5.144352 8.160099 3.147575 43 H 7.610361 1.079206 9.807584 2.942073 8.491268 44 H 3.132766 8.509981 6.183733 8.503862 1.080562 45 H 9.030845 2.733198 11.338004 2.159268 9.483351 46 H 7.265063 4.026327 8.837764 2.141366 6.941986 47 H 10.738953 5.071799 13.186823 3.402283 10.811005 48 H 9.323909 5.888742 11.129032 3.401798 8.685059 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135684 8.073649 7.512905 8.385550 33 H 5.714940 4.877176 6.800915 6.111515 6.975126 34 H 7.044305 6.433007 8.253242 7.736620 8.562603 35 H 6.212245 4.690114 7.152697 5.873163 7.011015 36 H 7.674931 6.365848 8.732597 7.602664 8.704889 37 H 6.501424 5.569739 7.601685 6.818412 7.743750 38 H 6.939711 5.223783 7.781757 6.292883 7.503802 39 H 8.818122 7.022828 9.700397 8.095747 9.382640 40 H 11.127626 10.211726 12.360972 11.540396 12.554139 41 H 11.225881 9.498058 12.158845 10.577498 11.867480 42 H 9.157751 8.441445 10.260357 9.624653 10.476360 43 H 2.919313 4.307847 4.252979 5.307677 5.288932 44 H 9.647187 8.109987 10.342881 8.920507 10.012763 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292569 3.274578 0.000000 34 H 9.925508 2.612030 1.778364 0.000000 35 H 8.257606 3.057096 4.236956 4.729413 0.000000 36 H 9.988288 2.501876 4.715124 4.538873 1.774128 37 H 9.058933 2.479463 4.852993 4.875063 1.772712 38 H 8.669418 4.038252 2.590203 3.468253 3.464096 39 H 10.533626 4.296507 4.529730 4.590443 3.534873 40 H 13.915543 4.479595 6.133071 4.638599 6.465437 41 H 13.016411 5.775429 6.598263 6.122231 5.566832 42 H 11.746106 4.901641 3.585894 2.547583 6.828770 43 H 6.629019 5.152921 4.678681 5.370258 5.910128 44 H 10.984857 6.968271 4.767686 5.189341 7.121369 45 H 4.580976 6.840419 5.934048 7.074797 6.670496 46 H 4.598004 5.564148 4.373506 5.917172 3.842695 47 H 2.671442 8.952582 7.697062 9.098699 8.168283 48 H 2.673004 8.039931 6.590014 8.252829 6.095092 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136753 4.686481 2.431168 0.000000 40 H 4.982737 6.165461 6.055315 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422517 7.178472 4.529587 5.371309 4.634898 43 H 6.812814 5.587276 6.673657 8.349929 9.327419 44 H 7.261956 8.341004 3.693475 4.687905 7.088115 45 H 7.980158 6.702340 7.475598 9.324010 11.166254 46 H 5.540303 4.967571 4.298659 6.001527 9.453417 47 H 9.715415 8.509987 8.816645 10.758857 13.264932 48 H 7.851240 7.238240 6.365936 8.066110 11.880337 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479568 7.592996 0.000000 44 H 5.807366 4.162743 9.320964 0.000000 45 H 11.662267 9.216723 2.261786 10.140005 0.000000 46 H 8.478400 7.876550 4.774543 7.340548 4.286961 47 H 13.210014 11.081635 4.705402 11.281224 2.454515 48 H 10.520681 10.016718 6.327688 8.865290 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748642 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427888325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000246 -0.000001320 -0.000000966 2 9 0.000000202 -0.000001147 -0.000000242 3 9 -0.000000038 0.000000393 0.000000013 4 8 -0.000000060 0.000000637 0.000000263 5 7 -0.000000017 -0.000000540 0.000001459 6 7 0.000000014 -0.000000032 -0.000000622 7 7 -0.000000167 0.000000185 0.000001449 8 7 -0.000000219 -0.000000856 0.000002259 9 7 -0.000000197 0.000001296 -0.000000079 10 6 -0.000000016 -0.000000035 0.000000028 11 6 0.000000113 -0.000000170 -0.000000721 12 6 0.000000112 -0.000000725 0.000000600 13 6 0.000000031 0.000000132 0.000000020 14 6 0.000000053 0.000000451 -0.000001259 15 6 0.000000174 -0.000000513 -0.000000774 16 6 0.000000083 -0.000000470 -0.000000033 17 6 -0.000000196 0.000000783 0.000000101 18 6 0.000000184 -0.000000482 -0.000000734 19 6 -0.000000000 -0.000000401 -0.000000159 20 6 -0.000000130 0.000000889 0.000000197 21 6 -0.000000182 -0.000000655 0.000001754 22 6 0.000000228 -0.000001191 -0.000000856 23 6 -0.000000038 0.000000306 -0.000000013 24 6 0.000000087 -0.000000085 -0.000000548 25 6 -0.000000116 0.000000218 0.000002496 26 6 0.000000105 -0.000000444 -0.000000706 27 6 -0.000000069 0.000000648 -0.000000312 28 6 0.000000044 -0.000000106 -0.000000537 29 6 -0.000000156 0.000000998 -0.000000203 30 6 -0.000000067 0.000000638 -0.000000318 31 6 -0.000000075 0.000001049 -0.000000200 32 1 0.000000160 -0.000000622 -0.000000916 33 1 0.000000062 -0.000000633 0.000000631 34 1 0.000000106 -0.000001152 0.000000435 35 1 -0.000000032 0.000000911 -0.000001097 36 1 0.000000018 0.000000651 -0.000001281 37 1 0.000000119 0.000000316 -0.000001825 38 1 -0.000000193 0.000000716 0.000000806 39 1 -0.000000208 0.000001237 0.000000300 40 1 0.000000152 -0.000000849 -0.000000229 41 1 -0.000000226 0.000001419 0.000000291 42 1 0.000000078 -0.000001449 0.000001541 43 1 0.000000330 -0.000001588 -0.000000936 44 1 -0.000000313 0.000000463 0.000002714 45 1 0.000000230 -0.000000989 -0.000000911 46 1 -0.000000116 0.000000913 -0.000000217 47 1 0.000000128 -0.000000360 -0.000000674 48 1 -0.000000227 0.000001563 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 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 20 30 DE= -8.64D-12 DEPred=-1.80D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00275 0.00312 0.00420 0.00507 Eigenvalues --- 0.00632 0.00996 0.01192 0.01516 0.01528 Eigenvalues --- 0.01819 0.01878 0.01999 0.02106 0.02120 Eigenvalues --- 0.02173 0.02191 0.02204 0.02210 0.02224 Eigenvalues --- 0.02228 0.02231 0.02237 0.02262 0.02270 Eigenvalues --- 0.02277 0.02305 0.02312 0.02329 0.02447 Eigenvalues --- 0.02525 0.02534 0.02628 0.02927 0.03944 Eigenvalues --- 0.04848 0.04929 0.05119 0.05465 0.05598 Eigenvalues --- 0.05682 0.05864 0.06032 0.06547 0.06613 Eigenvalues --- 0.07375 0.08263 0.08332 0.09379 0.12394 Eigenvalues --- 0.14191 0.14884 0.15261 0.15960 0.15974 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16090 0.16147 0.16702 0.16960 Eigenvalues --- 0.17862 0.19072 0.20364 0.21969 0.22054 Eigenvalues --- 0.22790 0.22882 0.23173 0.23983 0.24026 Eigenvalues --- 0.24185 0.24655 0.24767 0.25025 0.25042 Eigenvalues --- 0.25167 0.25826 0.25964 0.26901 0.27491 Eigenvalues --- 0.27703 0.28593 0.29210 0.30703 0.31353 Eigenvalues --- 0.31832 0.32669 0.33764 0.34536 0.34643 Eigenvalues --- 0.34685 0.34772 0.34870 0.34973 0.35271 Eigenvalues --- 0.35472 0.35515 0.35550 0.35623 0.35659 Eigenvalues --- 0.35700 0.35747 0.35786 0.35983 0.36191 Eigenvalues --- 0.36372 0.40872 0.42198 0.42856 0.42896 Eigenvalues --- 0.43155 0.43758 0.44904 0.45709 0.46321 Eigenvalues --- 0.46923 0.47132 0.47772 0.48019 0.48164 Eigenvalues --- 0.48673 0.49315 0.49775 0.50614 0.52194 Eigenvalues --- 0.52833 0.53403 0.55301 0.56348 0.61367 Eigenvalues --- 0.63819 0.66793 1.30157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.50025420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13453985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92964 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 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2.11071 A59 2.24874 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 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-0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.145827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741711 -1.756042 2.566286 2 9 0 -3.543393 -1.064373 1.751926 3 9 0 -7.013206 -1.084984 -1.384365 4 8 0 -0.862897 0.247601 -1.285218 5 7 0 -2.102868 2.038678 0.692617 6 7 0 1.537947 -1.033555 0.245878 7 7 0 -1.813307 2.731637 -0.432877 8 7 0 -3.461690 3.752063 0.709088 9 7 0 8.616635 1.011350 -1.643881 10 6 0 -1.550179 -0.226185 -0.152421 11 6 0 -0.892478 -1.580424 0.255466 12 6 0 -1.404845 0.801814 0.992787 13 6 0 -3.031910 -0.458064 -0.478799 14 6 0 -0.804411 -2.536409 -0.937973 15 6 0 0.471522 -1.408335 0.874439 16 6 0 -3.957970 -0.864476 0.476862 17 6 0 -3.518046 -0.274847 -1.772119 18 6 0 2.642587 -0.990283 1.071797 19 6 0 -5.295655 -1.082356 0.208399 20 6 0 -4.853704 -0.481114 -2.094478 21 6 0 -3.089178 2.662019 1.353743 22 6 0 2.397844 -1.348090 2.366209 23 6 0 -5.720253 -0.881241 -1.093552 24 6 0 3.937130 -0.570121 0.504539 25 6 0 -2.655603 3.746361 -0.377915 26 6 0 5.120688 -0.636310 1.247332 27 6 0 3.989571 -0.091467 -0.808255 28 6 0 6.324556 -0.230195 0.699988 29 6 0 5.189421 0.316290 -1.365520 30 6 0 6.364491 0.249927 -0.612541 31 6 0 7.610695 0.671260 -1.184037 32 1 0 -1.541914 -2.019572 1.017052 33 1 0 -0.345660 1.026716 1.126250 34 1 0 -1.811786 0.414576 1.925210 35 1 0 -0.142172 -2.124457 -1.698747 36 1 0 -1.790173 -2.697966 -1.378261 37 1 0 -0.409416 -3.502343 -0.615918 38 1 0 -1.040476 1.204223 -1.362692 39 1 0 -2.815902 0.030260 -2.537548 40 1 0 -5.977905 -1.396741 0.987560 41 1 0 -5.224054 -0.337102 -3.102028 42 1 0 -3.493263 2.294109 2.286013 43 1 0 3.083731 -1.388968 3.198419 44 1 0 -2.683362 4.505140 -1.146745 45 1 0 5.108785 -1.015691 2.262699 46 1 0 3.072956 -0.043669 -1.382655 47 1 0 7.237163 -0.285722 1.281985 48 1 0 5.221838 0.687899 -2.383217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416299 0.000000 3 F 8.729072 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099232 3.581365 6.179202 2.942332 0.000000 6 N 2.557396 5.299920 8.705318 3.122446 4.784739 7 N 5.971797 4.709167 6.520036 2.792884 1.353061 8 N 7.173352 4.928716 6.355535 4.797107 2.186860 9 N 9.348711 12.794781 15.771934 9.517011 11.019182 10 C 3.870993 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355928 2.390869 3.841100 12 C 3.691372 2.938083 6.376877 2.406277 1.451610 13 C 5.019711 2.367564 4.130835 2.419275 2.910164 14 C 3.908874 4.111505 6.391794 2.806191 5.027548 15 C 1.748213 4.124056 7.824826 3.030992 4.306093 16 C 5.219922 1.355589 3.584307 3.731101 3.451994 17 C 6.257893 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223698 9.963736 4.401852 5.642493 19 C 6.516385 2.335214 2.342410 4.863025 4.491015 20 C 7.393026 4.105110 2.352099 4.136722 4.656646 21 C 5.972038 3.775031 6.077438 4.213058 1.341063 22 C 1.717333 5.979643 10.134293 5.148940 5.876012 23 C 7.477745 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599900 11.123978 5.187693 6.582004 25 C 7.105385 5.335500 6.583581 4.034640 2.089913 26 C 4.708384 8.689312 12.424110 6.557317 7.722890 27 C 4.970607 8.015399 11.062552 4.887628 6.626307 28 C 6.081072 9.958857 13.526680 7.471868 8.727503 29 C 6.287749 9.374793 12.282835 6.053241 7.770459 30 C 6.763469 10.270553 13.466272 7.258626 8.752099 31 C 8.193880 11.663875 14.730343 8.484780 9.987241 32 H 2.772096 2.336314 6.047751 3.301754 4.109662 33 H 3.316597 3.871643 7.430924 2.586452 2.073617 34 H 3.412170 2.283808 6.344819 3.351883 2.059544 35 H 4.371211 4.959761 6.956324 2.513386 5.186005 36 H 4.780911 3.942142 5.466427 3.089476 5.179008 37 H 3.808028 4.623007 7.074191 3.836102 5.939946 38 H 5.232230 4.594776 6.396439 0.976045 2.459530 39 H 6.472759 4.486319 4.493435 2.330192 3.869901 40 H 6.911925 2.573242 2.606735 5.833754 5.187004 41 H 8.350660 5.187911 2.590514 4.760500 5.457606 42 H 5.866624 3.401053 6.105730 4.884743 2.130107 43 H 2.453445 6.790911 11.092450 6.193321 6.702881 44 H 8.044882 6.337304 7.074849 4.632484 3.131080 45 H 4.439777 8.667378 12.658931 7.060072 7.987632 46 H 4.895004 7.392125 10.139774 3.947819 5.952485 47 H 6.782490 10.818851 14.519685 8.513868 9.642944 48 H 7.109288 9.848814 12.403109 6.198667 8.058330 6 7 8 9 10 6 N 0.000000 7 N 5.086087 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640001 12.606900 0.000000 10 C 3.216677 2.982717 4.496946 10.349882 0.000000 11 C 2.491209 4.462691 5.936501 10.037332 1.559777 12 C 3.547743 2.433840 3.607640 10.364652 1.545770 13 C 4.662611 3.414863 4.395560 11.798525 1.534867 14 C 3.024354 5.387513 7.022736 10.091631 2.551548 15 C 1.293372 4.906005 6.490547 8.862262 2.557185 16 C 5.503367 4.284768 4.648941 12.889413 2.569216 17 C 5.496455 3.706568 4.730281 12.203329 2.549174 18 C 1.379944 5.997643 7.738450 6.860808 4.434168 19 C 6.833879 5.204280 5.194778 14.190362 3.858991 20 C 6.829031 4.725114 5.264738 13.560256 3.840554 21 C 6.024527 2.196522 1.320053 12.195759 3.602606 22 C 2.309579 6.497141 7.943032 7.766669 4.815501 23 C 7.382327 5.362239 5.460597 14.471736 4.324852 24 C 2.457184 6.696856 8.571211 5.386514 5.537188 25 C 6.389255 1.319905 1.353287 11.668175 4.129641 26 C 3.741222 7.889642 9.654260 4.826546 6.828468 27 C 2.830050 6.464071 8.520349 4.829514 5.580062 28 C 4.874754 8.733879 10.565466 3.505536 7.920736 29 C 4.213306 7.466051 9.536785 3.508046 6.869359 30 C 5.067518 8.547956 10.515013 2.591444 7.942317 31 C 6.467559 9.675805 11.647875 1.157166 9.262357 32 H 3.324527 4.974930 6.090333 10.929921 2.141021 33 H 2.927072 2.737083 4.160671 9.380650 2.157690 34 H 4.017207 3.305957 3.916626 11.038412 2.189878 35 H 2.791851 5.289306 7.165916 9.303386 2.824366 36 H 4.060108 5.511341 6.982397 11.051300 2.769474 37 H 3.260342 6.392723 7.981129 10.143951 3.499911 38 H 3.774046 1.948029 4.079956 9.663130 1.941809 39 H 5.275905 3.568231 4.980914 11.509305 2.712315 40 H 7.561087 6.033657 5.737513 15.024114 4.719589 41 H 7.577479 5.307986 5.861041 13.982460 4.712732 42 H 6.367777 3.225841 2.147864 12.796061 4.009167 43 H 3.351606 7.358442 8.687319 7.734496 5.835522 44 H 7.101831 2.100456 2.148729 11.838229 4.965704 45 H 4.101069 8.320093 9.929664 5.628079 7.127267 46 H 2.447090 5.699120 7.841210 5.649219 4.787501 47 H 5.840705 9.693101 11.449777 3.485115 8.903845 48 H 4.842169 7.581158 9.713656 3.489396 7.188339 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080927 0.000000 15 C 1.507726 2.901641 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839538 4.480430 17 C 3.565002 3.642735 1.393762 3.629639 4.919930 18 C 3.675779 4.427140 5.906566 4.279192 2.219739 19 C 4.431507 4.393605 2.446737 4.857953 5.814654 20 C 4.735191 4.803305 2.435136 4.685992 6.167029 21 C 4.902044 2.535277 3.618896 6.123380 5.429190 22 C 3.916048 4.579172 6.194226 4.752279 2.437154 23 C 5.061237 5.080180 2.790016 5.189344 6.518351 24 C 4.940431 5.536903 7.038965 5.331917 3.584671 25 C 5.646629 3.480457 4.222437 6.573719 6.157775 26 C 6.167115 6.686971 8.335236 6.594902 4.727559 27 C 5.213721 5.756859 7.038759 5.383013 4.116098 28 C 7.355698 7.803488 9.433181 7.669662 5.972977 29 C 6.573782 7.020092 8.305190 6.651820 5.500029 30 C 7.534402 7.952626 9.423985 7.698229 6.299843 31 C 8.913260 9.275537 10.725566 9.009090 7.715558 32 H 1.092992 2.824818 2.626017 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143348 2.580826 34 H 2.759203 1.088562 2.833630 4.233313 3.104935 35 H 2.162840 4.171542 3.551862 1.089514 2.740573 36 H 2.173436 4.244857 2.714426 1.091641 3.442830 37 H 2.164816 4.701551 4.020436 1.092139 2.717000 38 H 3.224065 2.417226 2.740488 3.772061 3.757174 39 H 3.754303 3.879387 2.126869 3.632152 4.951603 40 H 5.141135 5.074105 3.422018 5.636627 6.450429 41 H 5.619712 5.714105 3.420740 5.390114 7.028472 42 H 5.089127 2.874172 3.928293 6.399838 5.605368 43 H 4.950542 5.460005 7.196497 5.791719 3.496411 44 H 6.496733 4.463947 5.020062 7.290916 7.000547 45 H 6.353194 6.880653 8.608001 6.893677 4.856505 46 H 4.557381 5.138898 6.185311 4.630926 3.704625 47 H 8.295846 8.714969 10.420361 8.640644 6.870244 48 H 7.035112 7.437965 8.547771 6.985741 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822984 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749744 1.389405 8.153462 2.420755 0.000000 21 C 3.736294 4.310467 6.802348 4.494519 4.988293 22 C 6.648299 7.298997 1.365074 7.994791 8.557705 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900634 7.800641 1.474503 9.251724 9.167419 25 C 4.866891 4.342548 7.253157 5.534451 5.064562 26 C 9.114149 9.158355 2.509401 10.477526 10.520470 27 C 8.087798 7.571457 2.481296 9.393128 8.944814 28 C 10.304486 10.148404 3.777945 11.661781 11.524994 29 C 9.405496 8.736976 3.759523 10.694403 10.101069 30 C 10.439440 9.964163 4.269389 11.764690 11.339245 31 C 11.787752 11.184357 5.703649 13.099157 12.550622 32 H 2.731919 3.837790 4.309580 3.952577 4.797544 33 H 4.128813 4.489837 3.605672 5.458304 5.741873 34 H 2.887870 4.129996 4.747988 4.162402 5.119904 35 H 4.569589 3.850060 4.088661 5.592993 5.005568 36 H 3.391536 3.002029 5.344935 4.173259 3.848717 37 H 4.554640 4.627862 4.298087 5.514632 5.573658 38 H 4.021846 2.914383 4.930269 5.079697 4.232798 39 H 3.345376 1.082579 6.622990 3.863588 2.147196 40 H 2.150408 3.863338 8.630480 1.082310 3.406048 41 H 3.832694 2.164024 8.929250 3.394033 1.083077 42 H 3.669556 4.802977 7.064716 4.354953 5.361097 43 H 7.567531 8.338523 2.208184 8.902154 9.583414 44 H 5.752695 4.892449 7.967894 6.315109 5.520082 45 H 9.242193 9.552529 2.738800 10.605516 10.886779 46 H 7.318842 6.606545 2.665639 8.581607 7.970571 47 H 11.238959 11.180438 4.653033 12.603918 12.554989 48 H 9.739548 8.813960 4.626657 10.975789 10.147242 21 22 23 24 25 21 C 0.000000 22 C 6.871206 0.000000 23 C 5.046435 8.836934 0.000000 24 C 7.780545 2.537804 9.793658 0.000000 25 C 2.088642 7.682511 5.596331 7.929367 0.000000 26 C 8.848288 3.028596 11.093500 1.398904 9.073034 27 C 7.897127 3.766951 9.746067 1.398316 7.685860 28 C 9.869685 4.409654 12.195002 2.419412 9.880188 29 C 9.023971 4.948623 10.978572 2.418900 8.618884 30 C 9.952705 5.211612 12.147097 2.795072 9.676890 31 C 11.175453 6.622374 13.421350 4.229350 10.747230 32 H 4.942134 4.218152 4.817569 5.690650 6.035911 33 H 3.202009 3.834581 6.119974 4.612884 3.872315 34 H 2.647510 4.585025 5.105701 6.003163 4.137295 35 H 6.396319 4.855748 5.746898 4.889901 6.521383 36 H 6.154731 5.777777 4.339019 6.393330 6.578679 37 H 7.004288 4.627590 5.941658 5.361512 7.592477 38 H 3.701537 5.678120 5.130488 5.604589 3.168736 39 H 4.705634 7.289021 3.369156 7.430895 4.301061 40 H 4.995234 8.488593 2.159434 9.961151 6.273254 41 H 5.779820 9.434884 2.139224 9.848295 5.540073 42 H 1.080634 6.926557 5.144297 8.160160 3.147575 43 H 7.610397 1.079206 9.807596 2.942072 8.491274 44 H 3.132766 8.509982 6.183739 8.503877 1.080562 45 H 9.030967 2.733204 11.338015 2.159267 9.483444 46 H 7.265021 4.026322 8.837740 2.141366 6.941918 47 H 10.739072 5.071802 13.186829 3.402282 10.811096 48 H 9.323895 5.888739 11.129007 3.401798 8.685016 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808576 6.135687 8.073645 7.512907 8.385549 33 H 5.715005 4.877178 6.800978 6.111526 6.975165 34 H 7.044365 6.433013 8.253300 7.736632 8.562640 35 H 6.212218 4.690130 7.152672 5.873174 7.011006 36 H 7.674905 6.365860 8.732573 7.602673 8.704881 37 H 6.501376 5.569753 7.601640 6.818419 7.743730 38 H 6.939722 5.223752 7.781767 6.292857 7.503796 39 H 8.818112 7.022801 9.700384 8.095719 9.382619 40 H 11.127646 10.211722 12.360990 11.540391 12.554146 41 H 11.225870 9.498032 12.158830 10.577469 11.867457 42 H 9.157859 8.441462 10.260466 9.624680 10.476432 43 H 2.919320 4.307841 4.252982 5.307671 5.288930 44 H 9.647244 8.109957 10.342940 8.920485 10.012786 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393152 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292609 3.274571 0.000000 34 H 9.925546 2.612022 1.778364 0.000000 35 H 8.257597 3.057096 4.236969 4.729415 0.000000 36 H 9.988280 2.501875 4.715130 4.538867 1.774128 37 H 9.058913 2.479466 4.852997 4.875062 1.772712 38 H 8.669414 4.038252 2.590196 3.468251 3.464101 39 H 10.533604 4.296515 4.529729 4.590442 3.534858 40 H 13.915549 4.479599 6.133071 4.638599 6.465415 41 H 13.016385 5.775438 6.598262 6.122231 5.566809 42 H 11.746182 4.901619 3.585909 2.547585 6.828752 43 H 6.629017 5.152923 4.678689 5.370281 5.910129 44 H 10.984883 6.968270 4.767682 5.189342 7.121370 45 H 4.580977 6.840410 5.934131 7.074876 6.670455 46 H 4.598005 5.564154 4.373473 5.917151 3.842739 47 H 2.671442 8.952576 7.697139 9.098772 8.168249 48 H 2.673004 8.039936 6.590007 8.252825 6.095117 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973584 4.807044 0.000000 39 H 3.136764 4.686483 2.431175 0.000000 40 H 4.982710 6.165450 6.055320 4.945805 0.000000 41 H 4.509611 6.275367 4.785738 2.500557 4.291371 42 H 6.422480 7.178452 4.529577 5.371273 4.634846 43 H 6.812813 5.587271 6.673639 8.349922 9.327443 44 H 7.261964 8.341006 3.693475 4.687905 7.088121 45 H 7.980117 6.702270 7.475620 9.324004 11.166283 46 H 5.540338 4.967618 4.298600 6.001491 9.453402 47 H 9.715381 8.509927 8.816664 10.758848 13.264957 48 H 7.851262 7.238266 6.365897 8.066075 11.880324 41 42 43 44 45 41 H 0.000000 42 H 6.240985 0.000000 43 H 10.479568 7.593049 0.000000 44 H 5.807370 4.162743 9.320962 0.000000 45 H 11.662262 9.216862 2.261803 10.140091 0.000000 46 H 8.478368 7.876520 4.774535 7.340471 4.286961 47 H 13.210002 11.081771 4.705409 11.281308 2.454516 48 H 10.520645 10.016717 6.327681 8.865234 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628848 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426587593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2255 2096. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000377 -0.000001463 -0.000001077 2 9 0.000000132 -0.000001108 -0.000000383 3 9 -0.000000058 0.000000390 0.000000029 4 8 -0.000000103 0.000000676 0.000000188 5 7 -0.000000055 -0.000000572 0.000001238 6 7 0.000000382 -0.000000054 -0.000000829 7 7 0.000000073 0.000000262 0.000001981 8 7 0.000000136 0.000000035 0.000002519 9 7 -0.000000043 0.000001361 -0.000000141 10 6 -0.000000017 -0.000000058 0.000000043 11 6 -0.000000078 -0.000000052 -0.000000708 12 6 -0.000000065 -0.000000527 0.000000718 13 6 -0.000000084 0.000000135 -0.000000069 14 6 0.000000118 0.000000390 -0.000001334 15 6 0.000000027 -0.000000514 -0.000000480 16 6 -0.000000131 -0.000000563 -0.000000005 17 6 0.000000014 0.000000776 0.000000361 18 6 -0.000000132 -0.000000528 -0.000000723 19 6 0.000000433 -0.000000355 0.000000105 20 6 -0.000000238 0.000000883 0.000000166 21 6 0.000000123 -0.000001332 0.000001694 22 6 0.000000319 -0.000001119 -0.000000803 23 6 -0.000000101 0.000000337 -0.000000174 24 6 0.000000016 -0.000000040 -0.000000596 25 6 -0.000000794 -0.000000236 0.000001993 26 6 0.000000219 -0.000000494 -0.000000585 27 6 -0.000000081 0.000000654 -0.000000379 28 6 0.000000162 -0.000000054 -0.000000436 29 6 -0.000000114 0.000000973 -0.000000254 30 6 -0.000000048 0.000000681 -0.000000417 31 6 -0.000000373 0.000000930 -0.000000050 32 1 0.000000197 -0.000000620 -0.000000995 33 1 -0.000000024 -0.000000636 0.000000662 34 1 0.000000156 -0.000001163 0.000000384 35 1 -0.000000028 0.000000915 -0.000001101 36 1 0.000000050 0.000000665 -0.000001250 37 1 0.000000108 0.000000331 -0.000001808 38 1 -0.000000197 0.000000639 0.000000745 39 1 -0.000000197 0.000001223 0.000000267 40 1 0.000000093 -0.000000855 -0.000000275 41 1 -0.000000248 0.000001429 0.000000244 42 1 0.000000066 -0.000001403 0.000001615 43 1 0.000000274 -0.000001571 -0.000000964 44 1 -0.000000262 0.000000478 0.000002692 45 1 0.000000207 -0.000000910 -0.000000943 46 1 -0.000000061 0.000000857 -0.000000202 47 1 0.000000088 -0.000000304 -0.000000675 48 1 -0.000000237 0.000001516 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000090 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 20 31 DE= 6.96D-11 DEPred=-2.15D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00168 0.00259 0.00317 0.00406 0.00517 Eigenvalues --- 0.00644 0.00998 0.01219 0.01509 0.01528 Eigenvalues --- 0.01818 0.01861 0.01987 0.02097 0.02120 Eigenvalues --- 0.02172 0.02188 0.02201 0.02209 0.02223 Eigenvalues --- 0.02227 0.02231 0.02237 0.02261 0.02270 Eigenvalues --- 0.02278 0.02303 0.02311 0.02330 0.02477 Eigenvalues --- 0.02534 0.02540 0.02745 0.02928 0.03951 Eigenvalues --- 0.04853 0.04926 0.05181 0.05462 0.05598 Eigenvalues --- 0.05672 0.05857 0.06047 0.06589 0.06613 Eigenvalues --- 0.07378 0.08259 0.08337 0.09382 0.12331 Eigenvalues --- 0.14120 0.14920 0.15088 0.15955 0.15974 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16033 0.16078 0.16147 0.16646 0.16965 Eigenvalues --- 0.17829 0.19086 0.20550 0.21829 0.21991 Eigenvalues --- 0.22772 0.22805 0.23171 0.23959 0.24025 Eigenvalues --- 0.24180 0.24645 0.24758 0.25024 0.25055 Eigenvalues --- 0.25092 0.25831 0.25961 0.26841 0.27441 Eigenvalues --- 0.27626 0.28628 0.29285 0.30724 0.31367 Eigenvalues --- 0.31878 0.32673 0.33784 0.34543 0.34654 Eigenvalues --- 0.34688 0.34766 0.34859 0.34983 0.35251 Eigenvalues --- 0.35487 0.35513 0.35549 0.35625 0.35666 Eigenvalues --- 0.35696 0.35741 0.35782 0.35982 0.36194 Eigenvalues --- 0.36347 0.40789 0.42141 0.42428 0.42898 Eigenvalues --- 0.43165 0.43622 0.44927 0.45762 0.46330 Eigenvalues --- 0.46948 0.47128 0.47769 0.48015 0.48172 Eigenvalues --- 0.48687 0.49290 0.49644 0.50665 0.52173 Eigenvalues --- 0.52798 0.53380 0.55351 0.56362 0.61421 Eigenvalues --- 0.63514 0.66698 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.69034715D-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= 1.68295600D-03 Quartic linear search produced a step of -0.88870. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 0.00000 -0.00000 2.55692 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 0.00000 1.55984 A2 1.88077 0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 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0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24874 A60 2.06888 -0.00000 -0.00000 0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 -0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 0.00000 -0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 A85 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 0.00000 -0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00001 -0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 -0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00001 3.13133 D5 -2.80330 0.00000 -0.00001 -0.00000 -0.00001 -2.80331 D6 -0.72203 -0.00000 -0.00001 -0.00000 -0.00001 -0.72204 D7 1.39998 -0.00000 -0.00001 -0.00000 -0.00001 1.39997 D8 3.11147 -0.00000 0.00001 -0.00000 0.00000 3.11147 D9 0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00129 D10 -0.98773 0.00000 0.00002 -0.00001 0.00001 -0.98772 D11 1.09959 0.00000 0.00002 -0.00000 0.00001 1.09960 D12 -3.12183 0.00000 0.00002 -0.00000 0.00001 -3.12182 D13 2.11492 0.00000 0.00003 -0.00001 0.00002 2.11494 D14 -2.08095 0.00000 0.00003 -0.00001 0.00002 -2.08093 D15 -0.01918 0.00000 0.00003 -0.00001 0.00002 -0.01916 D16 -0.00586 -0.00000 0.00000 -0.00000 0.00000 -0.00586 D17 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D18 -3.11186 -0.00000 -0.00001 0.00001 -0.00000 -3.11187 D19 0.03485 0.00000 -0.00001 0.00000 -0.00000 0.03485 D20 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D21 -3.12216 -0.00000 -0.00001 0.00000 -0.00000 -3.12217 D22 0.00245 0.00000 0.00000 -0.00000 0.00000 0.00245 D23 -3.13353 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D24 0.00367 0.00000 0.00001 -0.00000 0.00000 0.00367 D25 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D26 0.00752 0.00000 0.00000 -0.00000 0.00000 0.00752 D27 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D28 -0.00706 -0.00000 -0.00000 0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90063 0.00000 0.00001 -0.00001 0.00001 -0.90062 D31 1.26409 0.00000 0.00001 -0.00001 0.00001 1.26410 D32 -2.97025 -0.00000 0.00001 -0.00001 0.00001 -2.97024 D33 -2.96997 0.00000 0.00001 -0.00001 0.00001 -2.96997 D34 -0.80525 0.00000 0.00001 -0.00001 0.00001 -0.80525 D35 1.24360 0.00000 0.00001 -0.00001 0.00001 1.24360 D36 1.19269 0.00000 0.00001 -0.00000 0.00001 1.19270 D37 -2.92577 0.00000 0.00001 -0.00001 0.00001 -2.92576 D38 -0.87692 -0.00000 0.00001 -0.00000 0.00001 -0.87691 D39 1.17505 -0.00000 -0.00000 0.00000 0.00000 1.17505 D40 -0.91070 0.00000 -0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 0.00000 -0.00000 0.00000 0.00000 -3.01252 D42 -3.05806 -0.00000 -0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 -0.00000 0.00000 -0.00000 1.13937 D44 -0.96244 0.00000 -0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 -0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 0.00000 -0.00000 0.00000 -0.00000 -3.03427 D47 1.14710 0.00000 -0.00000 0.00000 -0.00000 1.14710 D48 -3.08592 -0.00000 0.00000 -0.00000 0.00000 -3.08592 D49 0.06223 -0.00000 -0.00000 0.00000 0.00000 0.06223 D50 1.13955 -0.00000 0.00000 -0.00000 0.00000 1.13956 D51 -1.99548 -0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 -0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12321 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 -0.00000 0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 -0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 -0.00000 0.00000 -1.07202 D58 3.10918 0.00000 0.00000 -0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 -0.00000 0.00000 1.01846 D60 -3.11947 0.00000 0.00000 -0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 -0.00000 0.00000 1.06173 D62 -1.02899 0.00000 0.00000 -0.00000 0.00000 -1.02899 D63 1.94741 -0.00000 0.00000 -0.00000 0.00000 1.94741 D64 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-0.00000 -0.00000 0.00000 -0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13306 0.00000 -0.00001 -0.00000 -0.00001 -3.13307 D87 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D88 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D89 -3.02411 -0.00000 -0.00006 -0.00002 -0.00008 -3.02419 D90 0.11838 -0.00000 -0.00006 -0.00003 -0.00008 0.11829 D91 0.12385 -0.00000 -0.00006 -0.00003 -0.00009 0.12376 D92 -3.01685 -0.00000 -0.00006 -0.00003 -0.00009 -3.01694 D93 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 -0.00000 0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 -0.00000 0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01480 -0.00000 -0.00001 -0.00000 -0.00001 0.01479 D103 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12768 -0.00000 -0.00001 -0.00000 -0.00001 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13058 0.00000 0.00000 0.00000 0.00001 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.972688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741707 -1.756068 2.566266 2 9 0 -3.543386 -1.064383 1.751922 3 9 0 -7.013213 -1.084971 -1.384353 4 8 0 -0.862903 0.247608 -1.285225 5 7 0 -2.102863 2.038674 0.692628 6 7 0 1.537947 -1.033555 0.245868 7 7 0 -1.813317 2.731635 -0.432868 8 7 0 -3.461676 3.752066 0.709127 9 7 0 8.616641 1.011344 -1.643871 10 6 0 -1.550180 -0.226184 -0.152429 11 6 0 -0.892478 -1.580426 0.255446 12 6 0 -1.404840 0.801807 0.992786 13 6 0 -3.031912 -0.458060 -0.478801 14 6 0 -0.804410 -2.536401 -0.938001 15 6 0 0.471521 -1.408343 0.874423 16 6 0 -3.957969 -0.864477 0.476861 17 6 0 -3.518054 -0.274835 -1.772118 18 6 0 2.642585 -0.990288 1.071791 19 6 0 -5.295655 -1.082354 0.208403 20 6 0 -4.853714 -0.481099 -2.094472 21 6 0 -3.089159 2.662018 1.353773 22 6 0 2.397839 -1.348111 2.366197 23 6 0 -5.720259 -0.881231 -1.093545 24 6 0 3.937129 -0.570121 0.504539 25 6 0 -2.655607 3.746363 -0.377890 26 6 0 5.120671 -0.636223 1.247366 27 6 0 3.989588 -0.091552 -0.808286 28 6 0 6.324540 -0.230109 0.700024 29 6 0 5.189440 0.316204 -1.365548 30 6 0 6.364494 0.249925 -0.612536 31 6 0 7.610700 0.671256 -1.184030 32 1 0 -1.541915 -2.019582 1.017027 33 1 0 -0.345654 1.026706 1.126246 34 1 0 -1.811777 0.414562 1.925208 35 1 0 -0.142167 -2.124443 -1.698769 36 1 0 -1.790170 -2.697951 -1.378295 37 1 0 -0.409419 -3.502339 -0.615953 38 1 0 -1.040488 1.204230 -1.362696 39 1 0 -2.815914 0.030275 -2.537549 40 1 0 -5.977902 -1.396743 0.987565 41 1 0 -5.224068 -0.337081 -3.102020 42 1 0 -3.493230 2.294107 2.286049 43 1 0 3.083725 -1.389004 3.198408 44 1 0 -2.683375 4.505144 -1.146717 45 1 0 5.108754 -1.015529 2.262761 46 1 0 3.072986 -0.043817 -1.382711 47 1 0 7.237134 -0.285568 1.282048 48 1 0 5.221871 0.687746 -2.383270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416288 0.000000 3 F 8.729063 4.677216 0.000000 4 O 4.628550 4.258001 6.293799 0.000000 5 N 5.099232 3.581364 6.179202 2.942333 0.000000 6 N 2.557395 5.299914 8.705320 3.122452 4.784734 7 N 5.971803 4.709161 6.520025 2.792882 1.353061 8 N 7.173349 4.928719 6.355549 4.797113 2.186860 9 N 9.348713 12.794777 15.771945 9.517020 11.019184 10 C 3.870994 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355927 2.390869 3.841100 12 C 3.691372 2.938083 6.376878 2.406277 1.451610 13 C 5.019708 2.367564 4.130835 2.419275 2.910164 14 C 3.908873 4.111510 6.391801 2.806188 5.027548 15 C 1.748212 4.124050 7.824825 3.030997 4.306092 16 C 5.219914 1.355589 3.584306 3.731101 3.451993 17 C 6.257890 3.611494 3.608715 2.749516 3.664704 18 C 2.536379 6.223689 9.963736 4.401858 5.642487 19 C 6.516375 2.335213 2.342410 4.863025 4.491014 20 C 7.393021 4.105110 2.352099 4.136722 4.656647 21 C 5.972032 3.775038 6.077455 4.213064 1.341063 22 C 1.717333 5.979631 10.134287 5.148946 5.876008 23 C 7.477738 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599892 11.123982 5.187701 6.581998 25 C 7.105389 5.335497 6.583577 4.034642 2.089913 26 C 4.708384 8.689291 12.424108 6.557311 7.722839 27 C 4.970609 8.015408 11.062566 4.887654 6.626354 28 C 6.081072 9.958838 13.526680 7.471864 8.727460 29 C 6.287751 9.374801 12.282850 6.053265 7.770501 30 C 6.763470 10.270548 13.466280 7.258635 8.752098 31 C 8.193881 11.663871 14.730353 8.484790 9.987241 32 H 2.772095 2.336314 6.047746 3.301753 4.109664 33 H 3.316602 3.871642 7.430924 2.586452 2.073617 34 H 3.412165 2.283807 6.344819 3.351883 2.059544 35 H 4.371208 4.959767 6.956338 2.513385 5.186006 36 H 4.780911 3.942153 5.466436 3.089467 5.179007 37 H 3.808027 4.623009 7.074193 3.836101 5.939946 38 H 5.232240 4.594774 6.396433 0.976045 2.459532 39 H 6.472760 4.486319 4.493435 2.330193 3.869903 40 H 6.911914 2.573242 2.606734 5.833754 5.187003 41 H 8.350657 5.187911 2.590514 4.760501 5.457608 42 H 5.866612 3.401068 6.105759 4.884750 2.130107 43 H 2.453444 6.790898 11.092443 6.193330 6.702880 44 H 8.044887 6.337298 7.074839 4.632485 3.131080 45 H 4.439777 8.667345 12.658924 7.060057 7.987546 46 H 4.895007 7.392149 10.139794 3.947867 5.952581 47 H 6.782490 10.818824 14.519681 8.513857 9.642876 48 H 7.109290 9.848832 12.403130 6.198701 8.058405 6 7 8 9 10 6 N 0.000000 7 N 5.086090 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606618 10.640017 12.606899 0.000000 10 C 3.216678 2.982713 4.496951 10.349885 0.000000 11 C 2.491210 4.462689 5.936504 10.037332 1.559777 12 C 3.547737 2.433840 3.607640 10.364649 1.545770 13 C 4.662613 3.414855 4.395569 11.798531 1.534867 14 C 3.024356 5.387509 7.022742 10.091628 2.551548 15 C 1.293372 4.906008 6.490545 8.862262 2.557186 16 C 5.503366 4.284759 4.648949 12.889416 2.569216 17 C 5.496460 3.706559 4.730294 12.203341 2.549174 18 C 1.379944 5.997647 7.738440 6.860809 4.434168 19 C 6.833879 5.204269 5.194788 14.190366 3.858991 20 C 6.829036 4.725103 5.264753 13.560269 3.840554 21 C 6.024518 2.196521 1.320053 12.195752 3.602612 22 C 2.309579 6.497148 7.943022 7.766671 4.815501 23 C 7.382329 5.362228 5.460610 14.471745 4.324852 24 C 2.457184 6.696861 8.571200 5.386514 5.537188 25 C 6.389256 1.319905 1.353287 11.668189 4.129641 26 C 3.741227 7.889603 9.654193 4.826546 6.828455 27 C 2.830045 6.464134 8.520403 4.829514 5.580081 28 C 4.874757 8.733847 10.565407 3.505536 7.920726 29 C 4.213302 7.466110 9.536836 3.508047 6.869376 30 C 5.067518 8.547968 10.515008 2.591444 7.942320 31 C 6.467558 9.675820 11.647872 1.157166 9.262360 32 H 3.324528 4.974928 6.090337 10.929920 2.141021 33 H 2.927062 2.737088 4.160669 9.380646 2.157690 34 H 4.017198 3.305957 3.916625 11.038405 2.189877 35 H 2.791851 5.289304 7.165924 9.303381 2.824368 36 H 4.060109 5.511331 6.982405 11.051296 2.769472 37 H 3.260347 6.392720 7.981134 10.143949 3.499911 38 H 3.774054 1.948027 4.079960 9.663147 1.941808 39 H 5.275912 3.568224 4.980928 11.509321 2.712315 40 H 7.561085 6.033648 5.737522 15.024115 4.719589 41 H 7.577485 5.307976 5.861057 13.982478 4.712732 42 H 6.367764 3.225841 2.147864 12.796044 4.009175 43 H 3.351606 7.358454 8.687312 7.734501 5.835523 44 H 7.101834 2.100456 2.148729 11.838251 4.965703 45 H 4.101079 8.320019 9.929552 5.628078 7.127244 46 H 2.447079 5.699236 7.841321 5.649219 4.787538 47 H 5.840709 9.693044 11.449684 3.485115 8.903827 48 H 4.842163 7.581254 9.713751 3.489397 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839544 4.480427 17 C 3.565001 3.642736 1.393762 3.629641 4.919932 18 C 3.675779 4.427132 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857960 5.814651 20 C 4.735190 4.803306 2.435136 4.685996 6.167029 21 C 4.902047 2.535277 3.618908 6.123387 5.429186 22 C 3.916048 4.579167 6.194224 4.752279 2.437154 23 C 5.061237 5.080181 2.790016 5.189351 6.518350 24 C 4.940432 5.536895 7.038967 5.331919 3.584671 25 C 5.646629 3.480457 4.222435 6.573719 6.157777 26 C 6.167121 6.686930 8.335227 6.594928 4.727563 27 C 5.213717 5.756892 7.038775 5.382985 4.116096 28 C 7.355702 7.803453 9.433175 7.669682 5.972979 29 C 6.573778 7.020120 8.305206 6.651796 5.500027 30 C 7.534403 7.952621 9.423990 7.698228 6.299844 31 C 8.913259 9.275534 10.725572 9.009087 7.715558 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580824 34 H 2.759202 1.088562 2.833630 4.233313 3.104928 35 H 2.162840 4.171541 3.551871 1.089514 2.740571 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772057 3.757181 39 H 3.754302 3.879389 2.126869 3.632152 4.951606 40 H 5.141135 5.074106 3.422019 5.636635 6.450426 41 H 5.619712 5.714106 3.420740 5.390118 7.028474 42 H 5.089132 2.874171 3.928312 6.399849 5.605361 43 H 4.950541 5.460003 7.196495 5.791717 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000550 45 H 6.353205 6.880585 8.607984 6.893725 4.856513 46 H 4.557372 5.138968 6.185341 4.630868 3.704620 47 H 8.295852 8.714917 10.420348 8.640677 6.870248 48 H 7.035104 7.438014 8.547796 6.985698 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736305 4.310481 6.802334 4.494533 4.988310 22 C 6.648292 7.298997 1.365074 7.994783 8.557705 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800648 1.474503 9.251723 9.167426 25 C 4.866887 4.342548 7.253157 5.534447 5.064559 26 C 9.114136 9.158354 2.509402 10.477515 10.520470 27 C 8.087810 7.571476 2.481296 9.393140 8.944832 28 C 10.304475 10.148406 3.777946 11.661772 11.524997 29 C 9.405508 8.736995 3.759523 10.694415 10.101088 30 C 10.439440 9.964174 4.269390 11.764692 11.339256 31 C 11.787753 11.184368 5.703649 13.099160 12.550635 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489838 3.605663 5.458304 5.741873 34 H 2.887869 4.129996 4.747975 4.162401 5.119904 35 H 4.569598 3.850071 4.088661 5.593004 5.005581 36 H 3.391545 3.002028 5.344937 4.173270 3.848720 37 H 4.554642 4.627862 4.298093 5.514634 5.573658 38 H 4.021843 2.914377 4.930280 5.079692 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669577 4.802999 7.064694 4.354979 5.361124 43 H 7.567522 8.338524 2.208185 8.902144 9.583413 44 H 5.752688 4.892444 7.967898 6.315100 5.520075 45 H 9.242171 9.552523 2.738802 10.605498 10.886775 46 H 7.318868 6.606574 2.665639 8.581629 7.970596 47 H 11.238941 11.180434 4.653033 12.603903 12.554988 48 H 9.739569 8.813986 4.626657 10.975808 10.147266 21 22 23 24 25 21 C 0.000000 22 C 6.871193 0.000000 23 C 5.046451 8.836929 0.000000 24 C 7.780530 2.537805 9.793661 0.000000 25 C 2.088642 7.682513 5.596327 7.929368 0.000000 26 C 8.848221 3.028594 11.093496 1.398904 9.072983 27 C 7.897171 3.766955 9.746081 1.398316 7.685926 28 C 9.869626 4.409653 12.195000 2.419412 9.880145 29 C 9.024010 4.948627 10.978587 2.418901 8.618946 30 C 9.952694 5.211614 12.147104 2.795073 9.676899 31 C 11.175444 6.622376 13.421358 4.229350 10.747242 32 H 4.942139 4.218151 4.817564 5.690650 6.035911 33 H 3.202005 3.834578 6.119974 4.612874 3.872317 34 H 2.647508 4.585014 5.105701 6.003151 4.137295 35 H 6.396326 4.855746 5.746911 4.889901 6.521386 36 H 6.154741 5.777777 4.339027 6.393331 6.578676 37 H 7.004293 4.627593 5.941660 5.361518 7.592477 38 H 3.701541 5.678132 5.130482 5.604601 3.168738 39 H 4.705648 7.289026 3.369156 7.430905 4.301062 40 H 4.995247 8.488582 2.159434 9.961147 6.273249 41 H 5.779838 9.434885 2.139224 9.848304 5.540071 42 H 1.080634 6.926534 5.144326 8.160136 3.147575 43 H 7.610385 1.079206 9.807590 2.942074 8.491280 44 H 3.132766 8.509988 6.183730 8.503883 1.080562 45 H 9.030858 2.733198 11.338005 2.159268 9.483352 46 H 7.265117 4.026328 8.837762 2.141366 6.942040 47 H 10.738982 5.071800 13.186823 3.402283 10.811022 48 H 9.323972 5.888744 11.129029 3.401798 8.685122 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135682 8.073649 7.512902 8.385549 33 H 5.714954 4.877216 6.800936 6.111556 6.975158 34 H 7.044320 6.433038 8.253262 7.736653 8.562631 35 H 6.212243 4.690096 7.152692 5.873145 7.011003 36 H 7.674929 6.365833 8.732593 7.602648 8.704878 37 H 6.501420 5.569714 7.601676 6.818386 7.743732 38 H 6.939709 5.223800 7.781759 6.292901 7.503812 39 H 8.818116 7.022823 9.700390 8.095741 9.382633 40 H 11.127632 10.211732 12.360979 11.540401 12.554146 41 H 11.225875 9.498050 12.158837 10.577489 11.867471 42 H 9.157782 8.441495 10.260397 9.624709 10.476411 43 H 2.919313 4.307849 4.252980 5.307680 5.288934 44 H 9.647198 8.110030 10.342901 8.920557 10.012801 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292604 3.274575 0.000000 34 H 9.925538 2.612025 1.778364 0.000000 35 H 8.257592 3.057096 4.236963 4.729414 0.000000 36 H 9.988276 2.501876 4.715127 4.538869 1.774128 37 H 9.058913 2.479464 4.852996 4.875061 1.772712 38 H 8.669430 4.038251 2.590201 3.468253 3.464100 39 H 10.533619 4.296510 4.529730 4.590443 3.534867 40 H 13.915550 4.479596 6.133071 4.638599 6.465427 41 H 13.016401 5.775432 6.598263 6.122232 5.566821 42 H 11.746163 4.901628 3.585901 2.547583 6.828762 43 H 6.629022 5.152921 4.678691 5.370273 5.910126 44 H 10.984902 6.968268 4.767686 5.189341 7.121371 45 H 4.580976 6.840422 5.934051 7.074804 6.670501 46 H 4.598004 5.564144 4.373555 5.917208 3.842669 47 H 2.671442 8.952583 7.697078 9.098716 8.168281 48 H 2.673004 8.039928 6.590062 8.252867 6.095068 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807043 0.000000 39 H 3.136756 4.686481 2.431169 0.000000 40 H 4.982723 6.165453 6.055316 4.945805 0.000000 41 H 4.509611 6.275367 4.785732 2.500557 4.291370 42 H 6.422497 7.178460 4.529583 5.371293 4.634871 43 H 6.812811 5.587270 6.673654 8.349927 9.327431 44 H 7.261957 8.341005 3.693475 4.687902 7.088112 45 H 7.980162 6.702347 7.475590 9.324004 11.166262 46 H 5.540284 4.967538 4.298685 6.001523 9.453423 47 H 9.715413 8.509982 8.816643 10.758850 13.264939 48 H 7.851219 7.238207 6.365961 8.066105 11.880343 41 42 43 44 45 41 H 0.000000 42 H 6.241013 0.000000 43 H 10.479569 7.593026 0.000000 44 H 5.807363 4.162743 9.320973 0.000000 45 H 11.662263 9.216744 2.261783 10.140002 0.000000 46 H 8.478392 7.876603 4.774546 7.340602 4.286961 47 H 13.210006 11.081672 4.705402 11.281238 2.454514 48 H 10.520671 10.016782 6.327692 8.865354 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423709246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.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= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1454 411. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000302 -0.000001435 -0.000001008 2 9 0.000000133 -0.000001110 -0.000000396 3 9 -0.000000098 0.000000396 0.000000009 4 8 -0.000000167 0.000000650 0.000000165 5 7 -0.000000107 -0.000000518 0.000001440 6 7 0.000000131 -0.000000215 -0.000000645 7 7 -0.000000036 0.000000156 0.000001725 8 7 0.000000096 -0.000000261 0.000002460 9 7 -0.000000219 0.000001313 -0.000000049 10 6 0.000000072 -0.000000050 0.000000118 11 6 0.000000036 -0.000000128 -0.000000691 12 6 -0.000000065 -0.000000599 0.000000592 13 6 -0.000000083 0.000000092 -0.000000024 14 6 0.000000070 0.000000424 -0.000001311 15 6 0.000000222 -0.000000388 -0.000000737 16 6 0.000000095 -0.000000537 0.000000110 17 6 -0.000000117 0.000000796 0.000000178 18 6 -0.000000082 -0.000000447 -0.000000724 19 6 0.000000161 -0.000000376 -0.000000048 20 6 -0.000000145 0.000000903 0.000000142 21 6 0.000000051 -0.000001115 0.000001648 22 6 0.000000312 -0.000001129 -0.000000824 23 6 -0.000000058 0.000000320 -0.000000063 24 6 0.000000049 -0.000000058 -0.000000607 25 6 -0.000000567 -0.000000039 0.000002194 26 6 0.000000160 -0.000000493 -0.000000637 27 6 -0.000000096 0.000000674 -0.000000339 28 6 0.000000082 -0.000000068 -0.000000398 29 6 -0.000000227 0.000000946 -0.000000262 30 6 -0.000000140 0.000000645 -0.000000342 31 6 0.000000054 0.000001070 -0.000000266 32 1 0.000000196 -0.000000638 -0.000000949 33 1 -0.000000003 -0.000000623 0.000000624 34 1 0.000000150 -0.000001147 0.000000411 35 1 -0.000000038 0.000000916 -0.000001093 36 1 0.000000018 0.000000648 -0.000001274 37 1 0.000000121 0.000000319 -0.000001825 38 1 -0.000000134 0.000000671 0.000000784 39 1 -0.000000183 0.000001229 0.000000287 40 1 0.000000131 -0.000000853 -0.000000239 41 1 -0.000000240 0.000001428 0.000000276 42 1 0.000000072 -0.000001396 0.000001601 43 1 0.000000308 -0.000001567 -0.000000948 44 1 -0.000000293 0.000000466 0.000002714 45 1 0.000000214 -0.000000946 -0.000000913 46 1 -0.000000061 0.000000848 -0.000000208 47 1 0.000000134 -0.000000296 -0.000000652 48 1 -0.000000210 0.000001523 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000087 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 20 32 DE= -4.23D-11 DEPred=-4.97D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00173 0.00285 0.00344 0.00418 0.00523 Eigenvalues --- 0.00652 0.00997 0.01225 0.01528 0.01560 Eigenvalues --- 0.01816 0.01864 0.01995 0.02100 0.02120 Eigenvalues --- 0.02173 0.02188 0.02204 0.02210 0.02221 Eigenvalues --- 0.02227 0.02232 0.02238 0.02263 0.02274 Eigenvalues --- 0.02292 0.02306 0.02312 0.02329 0.02486 Eigenvalues --- 0.02530 0.02535 0.02864 0.02948 0.03950 Eigenvalues --- 0.04877 0.04932 0.05272 0.05464 0.05597 Eigenvalues --- 0.05653 0.05860 0.06058 0.06575 0.06641 Eigenvalues --- 0.07401 0.08282 0.08341 0.09356 0.12223 Eigenvalues --- 0.13546 0.14730 0.15280 0.15950 0.15972 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16027 0.16064 0.16142 0.16598 0.16954 Eigenvalues --- 0.17958 0.19118 0.20697 0.21497 0.22002 Eigenvalues --- 0.22672 0.22793 0.23215 0.23887 0.24107 Eigenvalues --- 0.24242 0.24649 0.24758 0.25011 0.25065 Eigenvalues --- 0.25133 0.25830 0.25977 0.26836 0.27350 Eigenvalues --- 0.27672 0.28615 0.29287 0.30769 0.31369 Eigenvalues --- 0.31895 0.32662 0.33790 0.34461 0.34617 Eigenvalues --- 0.34666 0.34765 0.34859 0.34973 0.35261 Eigenvalues --- 0.35477 0.35512 0.35545 0.35622 0.35661 Eigenvalues --- 0.35684 0.35745 0.35771 0.35966 0.36187 Eigenvalues --- 0.36360 0.40039 0.42077 0.42183 0.42898 Eigenvalues --- 0.43196 0.43519 0.44900 0.45730 0.46294 Eigenvalues --- 0.46923 0.47127 0.47785 0.47999 0.48136 Eigenvalues --- 0.48701 0.49316 0.49569 0.50621 0.52069 Eigenvalues --- 0.52818 0.53468 0.55388 0.56365 0.61394 Eigenvalues --- 0.62818 0.66702 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.43050977D-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= 1.73335595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21046 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000044 0.000004 NO Predicted change in Energy=-3.531628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756071 2.566253 2 9 0 -3.543381 -1.064392 1.751917 3 9 0 -7.013218 -1.084959 -1.384348 4 8 0 -0.862907 0.247616 -1.285230 5 7 0 -2.102861 2.038668 0.692642 6 7 0 1.537948 -1.033564 0.245857 7 7 0 -1.813331 2.731633 -0.432855 8 7 0 -3.461664 3.752067 0.709174 9 7 0 8.616650 1.011331 -1.643864 10 6 0 -1.550181 -0.226184 -0.152435 11 6 0 -0.892478 -1.580430 0.255427 12 6 0 -1.404835 0.801799 0.992786 13 6 0 -3.031914 -0.458057 -0.478804 14 6 0 -0.804408 -2.536393 -0.938029 15 6 0 0.471520 -1.408350 0.874408 16 6 0 -3.957968 -0.864479 0.476858 17 6 0 -3.518059 -0.274825 -1.772119 18 6 0 2.642583 -0.990290 1.071785 19 6 0 -5.295655 -1.082354 0.208403 20 6 0 -4.853720 -0.481086 -2.094471 21 6 0 -3.089143 2.662014 1.353807 22 6 0 2.397831 -1.348109 2.366191 23 6 0 -5.720263 -0.881223 -1.093543 24 6 0 3.937128 -0.570123 0.504537 25 6 0 -2.655618 3.746363 -0.377860 26 6 0 5.120655 -0.636147 1.247395 27 6 0 3.989605 -0.091631 -0.808315 28 6 0 6.324526 -0.230036 0.700055 29 6 0 5.189460 0.316121 -1.365576 30 6 0 6.364498 0.249917 -0.612534 31 6 0 7.610707 0.671245 -1.184025 32 1 0 -1.541915 -2.019593 1.017004 33 1 0 -0.345648 1.026698 1.126239 34 1 0 -1.811765 0.414549 1.925209 35 1 0 -0.142168 -2.124425 -1.698794 36 1 0 -1.790169 -2.697944 -1.378322 37 1 0 -0.409412 -3.502332 -0.615991 38 1 0 -1.040500 1.204237 -1.362699 39 1 0 -2.815922 0.030290 -2.537551 40 1 0 -5.977900 -1.396746 0.987566 41 1 0 -5.224077 -0.337062 -3.102017 42 1 0 -3.493198 2.294101 2.286089 43 1 0 3.083713 -1.389003 3.198404 44 1 0 -2.683396 4.505147 -1.146683 45 1 0 5.108726 -1.015385 2.262815 46 1 0 3.073015 -0.043953 -1.382763 47 1 0 7.237108 -0.285434 1.282105 48 1 0 5.221904 0.687602 -2.383319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729054 4.677216 0.000000 4 O 4.628547 4.258000 6.293800 0.000000 5 N 5.099214 3.581361 6.179203 2.942335 0.000000 6 N 2.557395 5.299913 8.705324 3.122460 4.784738 7 N 5.971793 4.709152 6.520011 2.792881 1.353061 8 N 7.173325 4.928719 6.355564 4.797120 2.186860 9 N 9.348715 12.794777 15.771955 9.517031 11.019193 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355927 2.390868 3.841101 12 C 3.691355 2.938082 6.376879 2.406276 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910165 14 C 3.908880 4.111516 6.391806 2.806185 5.027549 15 C 1.748213 4.124046 7.824824 3.030999 4.306090 16 C 5.219902 1.355589 3.584307 3.731101 3.451992 17 C 6.257883 3.611493 3.608715 2.749516 3.664708 18 C 2.536379 6.223682 9.963736 4.401862 5.642479 19 C 6.516364 2.335214 2.342410 4.863025 4.491013 20 C 7.393013 4.105110 2.352099 4.136722 4.656650 21 C 5.972005 3.775041 6.077473 4.213070 1.341063 22 C 1.717333 5.979618 10.134280 5.148944 5.875990 23 C 7.477728 3.587340 1.340824 4.990484 4.980142 24 C 3.983456 7.599887 11.123985 5.187707 6.581994 25 C 7.105374 5.335489 6.583569 4.034645 2.089913 26 C 4.708383 8.689273 12.424105 6.557304 7.722796 27 C 4.970611 8.015419 11.062578 4.887679 6.626401 28 C 6.081072 9.958823 13.526680 7.471861 8.727424 29 C 6.287753 9.374811 12.282863 6.053288 7.770545 30 C 6.763472 10.270546 13.466288 7.258644 8.752102 31 C 8.193883 11.663870 14.730362 8.484800 9.987248 32 H 2.772095 2.336316 6.047743 3.301752 4.109666 33 H 3.316590 3.871644 7.430925 2.586447 2.073617 34 H 3.412141 2.283811 6.344825 3.351883 2.059544 35 H 4.371217 4.959770 6.956342 2.513380 5.186003 36 H 4.780916 3.942161 5.466443 3.089466 5.179011 37 H 3.808040 4.623019 7.074201 3.836098 5.939947 38 H 5.232238 4.594771 6.396425 0.976045 2.459536 39 H 6.472755 4.486319 4.493435 2.330194 3.869908 40 H 6.911901 2.573242 2.606735 5.833754 5.187001 41 H 8.350650 5.187911 2.590514 4.760501 5.457611 42 H 5.866578 3.401079 6.105792 4.884757 2.130107 43 H 2.453443 6.790881 11.092433 6.193328 6.702859 44 H 8.044876 6.337289 7.074824 4.632488 3.131080 45 H 4.439777 8.667316 12.658917 7.060042 7.987470 46 H 4.895009 7.392172 10.139813 3.947912 5.952673 47 H 6.782489 10.818801 14.519677 8.513847 9.642818 48 H 7.109293 9.848852 12.403150 6.198735 8.058480 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606620 10.640042 12.606907 0.000000 10 C 3.216682 2.982711 4.496957 10.349892 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559777 12 C 3.547736 2.433841 3.607640 10.364652 1.545771 13 C 4.662616 3.414847 4.395580 11.798539 1.534867 14 C 3.024354 5.387506 7.022750 10.091625 2.551549 15 C 1.293372 4.906010 6.490542 8.862263 2.557185 16 C 5.503367 4.284749 4.648956 12.889420 2.569216 17 C 5.496465 3.706550 4.730312 12.203353 2.549174 18 C 1.379944 5.997650 7.738428 6.860810 4.434167 19 C 6.833880 5.204257 5.194797 14.190372 3.858991 20 C 6.829041 4.725092 5.264772 13.560282 3.840554 21 C 6.024518 2.196521 1.320053 12.195752 3.602618 22 C 2.309579 6.497141 7.942996 7.766674 4.815495 23 C 7.382333 5.362216 5.460626 14.471755 4.324852 24 C 2.457185 6.696870 8.571192 5.386515 5.537189 25 C 6.389266 1.319905 1.353287 11.668213 4.129641 26 C 3.741230 7.889572 9.654134 4.826546 6.828444 27 C 2.830042 6.464198 8.520458 4.829515 5.580100 28 C 4.874759 8.733824 10.565356 3.505536 7.920717 29 C 4.213300 7.466173 9.536889 3.508048 6.869393 30 C 5.067518 8.547987 10.515010 2.591444 7.942324 31 C 6.467560 9.675843 11.647878 1.157166 9.262366 32 H 3.324527 4.974927 6.090341 10.929921 2.141021 33 H 2.927061 2.737092 4.160666 9.380645 2.157689 34 H 4.017192 3.305957 3.916623 11.038400 2.189879 35 H 2.791853 5.289299 7.165928 9.303381 2.824366 36 H 4.060109 5.511329 6.982419 11.051295 2.769474 37 H 3.260339 6.392718 7.981141 10.143938 3.499912 38 H 3.774069 1.948029 4.079967 9.663168 1.941807 39 H 5.275920 3.568219 4.980947 11.509336 2.712316 40 H 7.561085 6.033635 5.737527 15.024119 4.719588 41 H 7.577490 5.307966 5.861079 13.982493 4.712732 42 H 6.367757 3.225840 2.147864 12.796033 4.009183 43 H 3.351606 7.358446 8.687280 7.734505 5.835516 44 H 7.101847 2.100457 2.148729 11.838285 4.965703 45 H 4.101086 8.319955 9.929451 5.628078 7.127223 46 H 2.447072 5.699348 7.841428 5.649220 4.787573 47 H 5.840713 9.692999 11.449602 3.485115 8.903812 48 H 4.842159 7.581352 9.713847 3.489398 7.188392 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531652 3.902831 3.080934 0.000000 15 C 1.507727 2.901634 3.874053 2.487047 0.000000 16 C 3.155764 3.092111 1.391418 3.839550 4.480424 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675780 4.427122 5.906565 4.279197 2.219740 19 C 4.431508 4.393606 2.446737 4.857966 5.814649 20 C 4.735189 4.803307 2.435136 4.685998 6.167029 21 C 4.902051 2.535277 3.618920 6.123395 5.429181 22 C 3.916048 4.579150 6.194217 4.752286 2.437154 23 C 5.061237 5.080182 2.790017 5.189355 6.518349 24 C 4.940433 5.536888 7.038968 5.331921 3.584672 25 C 5.646630 3.480457 4.222433 6.573720 6.157778 26 C 6.167126 6.686893 8.335218 6.594951 4.727565 27 C 5.213713 5.756924 7.038791 5.382959 4.116094 28 C 7.355706 7.803423 9.433169 7.669700 5.972981 29 C 6.573775 7.020148 8.305221 6.651773 5.500026 30 C 7.534403 7.952620 9.423995 7.698226 6.299845 31 C 8.913261 9.275535 10.725579 9.009085 7.715559 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143342 2.580822 34 H 2.759203 1.088562 2.833635 4.233315 3.104921 35 H 2.162840 4.171537 3.551871 1.089514 2.740574 36 H 2.173435 4.244860 2.714435 1.091642 3.442830 37 H 2.164817 4.701550 4.020441 1.092139 2.717000 38 H 3.224067 2.417231 2.740478 3.772054 3.757188 39 H 3.754301 3.879391 2.126869 3.632150 4.951608 40 H 5.141136 5.074106 3.422018 5.636642 6.450423 41 H 5.619710 5.714107 3.420740 5.390118 7.028473 42 H 5.089137 2.874171 3.928332 6.399859 5.605352 43 H 4.950541 5.459984 7.196486 5.791724 3.496410 44 H 6.496734 4.463948 5.020052 7.290914 7.000554 45 H 6.353214 6.880524 8.607968 6.893767 4.856519 46 H 4.557364 5.139034 6.185369 4.630816 3.704616 47 H 8.295858 8.714870 10.420337 8.640706 6.870251 48 H 7.035099 7.438064 8.547820 6.985659 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822989 0.000000 19 C 1.381646 2.781082 7.985582 0.000000 20 C 2.749744 1.389405 8.153467 2.420755 0.000000 21 C 3.736316 4.310499 6.802318 4.494546 4.988330 22 C 6.648282 7.298993 1.365074 7.994773 8.557700 23 C 2.360535 2.382832 8.639313 1.384127 1.383063 24 C 7.900630 7.800653 1.474503 9.251722 9.167431 25 C 4.866881 4.342547 7.253156 5.534439 5.064557 26 C 9.114124 9.158352 2.509402 10.477506 10.520469 27 C 8.087823 7.571493 2.481297 9.393152 8.944846 28 C 10.304466 10.148406 3.777946 11.661766 11.524999 29 C 9.405520 8.737012 3.759524 10.694427 10.101104 30 C 10.439443 9.964183 4.269391 11.764696 11.339265 31 C 11.787757 11.184379 5.703651 13.099166 12.550646 32 H 2.731914 3.837782 4.309581 3.952571 4.797534 33 H 4.128814 4.489837 3.605652 5.458305 5.741873 34 H 2.887875 4.130001 4.747959 4.162407 5.119910 35 H 4.569601 3.850070 4.088668 5.593008 5.005582 36 H 3.391554 3.002030 5.344941 4.173279 3.848724 37 H 4.554650 4.627864 4.298094 5.514643 5.573662 38 H 4.021837 2.914369 4.930289 5.079685 4.232783 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832694 2.164024 8.929258 3.394033 1.083077 42 H 3.669599 4.803025 7.064670 4.355006 5.361155 43 H 7.567510 8.338518 2.208185 8.902132 9.583407 44 H 5.752678 4.892440 7.967903 6.315087 5.520066 45 H 9.242151 9.552515 2.738804 10.605482 10.886770 46 H 7.318892 6.606600 2.665639 8.581651 7.970618 47 H 11.238925 11.180430 4.653034 12.603891 12.554986 48 H 9.739590 8.814011 4.626658 10.975829 10.147289 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046469 8.836922 0.000000 24 C 7.780517 2.537806 9.793664 0.000000 25 C 2.088642 7.682500 5.596321 7.929374 0.000000 26 C 8.848162 3.028591 11.093492 1.398904 9.072941 27 C 7.897215 3.766958 9.746094 1.398316 7.685992 28 C 9.869575 4.409652 12.194999 2.419412 9.880113 29 C 9.024052 4.948630 10.978601 2.418901 8.619013 30 C 9.952690 5.211616 12.147111 2.795074 9.676916 31 C 11.175443 6.622379 13.421368 4.229351 10.747263 32 H 4.942145 4.218150 4.817560 5.690650 6.035911 33 H 3.202001 3.834562 6.119974 4.612865 3.872319 34 H 2.647507 4.584989 5.105707 6.003138 4.137294 35 H 6.396330 4.855756 5.746914 4.889907 6.521384 36 H 6.154755 5.777783 4.339034 6.393334 6.578679 37 H 7.004301 4.627602 5.941667 5.361515 7.592478 38 H 3.701548 5.678134 5.130475 5.604614 3.168741 39 H 4.705666 7.289025 3.369156 7.430913 4.301065 40 H 4.995257 8.488571 2.159434 9.961145 6.273238 41 H 5.779859 9.434882 2.139224 9.848311 5.540070 42 H 1.080634 6.926495 5.144357 8.160114 3.147575 43 H 7.610350 1.079206 9.807581 2.942075 8.491264 44 H 3.132766 8.509980 6.183718 8.503895 1.080562 45 H 9.030759 2.733193 11.337996 2.159269 9.483272 46 H 7.265209 4.026333 8.837783 2.141366 6.942158 47 H 10.738903 5.071798 13.186817 3.402283 10.810962 48 H 9.324050 5.888748 11.129050 3.401798 8.685231 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808586 6.135678 8.073653 7.512899 8.385549 33 H 5.714910 4.877251 6.800900 6.111586 6.975155 34 H 7.044277 6.433060 8.253225 7.736672 8.562624 35 H 6.212271 4.690070 7.152715 5.873122 7.011004 36 H 7.674952 6.365812 8.732611 7.602629 8.704879 37 H 6.501451 5.569670 7.601698 6.818344 7.743723 38 H 6.939700 5.223846 7.781755 6.292945 7.503831 39 H 8.818118 7.022842 9.700394 8.095762 9.382646 40 H 11.127621 10.211742 12.360969 11.540412 12.554147 41 H 11.225877 9.498065 12.158842 10.577505 11.867483 42 H 9.157713 8.441528 10.260336 9.624739 10.476397 43 H 2.919309 4.307855 4.252978 5.307686 5.288938 44 H 9.647162 8.110105 10.342875 8.920634 10.012827 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274580 0.000000 34 H 9.925533 2.612030 1.778364 0.000000 35 H 8.257593 3.057096 4.236956 4.729412 0.000000 36 H 9.988275 2.501875 4.715127 4.538876 1.774128 37 H 9.058902 2.479466 4.852993 4.875064 1.772712 38 H 8.669451 4.038252 2.590203 3.468255 3.464094 39 H 10.533634 4.296507 4.529728 4.590448 3.534864 40 H 13.915553 4.479595 6.133072 4.638604 6.465432 41 H 13.016415 5.775427 6.598262 6.122237 5.566821 42 H 11.746151 4.901636 3.585894 2.547581 6.828768 43 H 6.629026 5.152920 4.678675 5.370245 5.910136 44 H 10.984933 6.968268 4.767688 5.189341 7.121369 45 H 4.580976 6.840431 5.933979 7.074735 6.670548 46 H 4.598005 5.564136 4.373630 5.917261 3.842609 47 H 2.671442 8.952588 7.697024 9.098663 8.168315 48 H 2.673005 8.039922 6.590115 8.252907 6.095026 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807040 0.000000 39 H 3.136756 4.686480 2.431162 0.000000 40 H 4.982733 6.165464 6.055310 4.945805 0.000000 41 H 4.509613 6.275369 4.785723 2.500556 4.291371 42 H 6.422517 7.178471 4.529590 5.371317 4.634896 43 H 6.812817 5.587280 6.673656 8.349926 9.327416 44 H 7.261958 8.341005 3.693479 4.687902 7.088097 45 H 7.980203 6.702408 7.475564 9.324001 11.166242 46 H 5.540239 4.967456 4.298765 6.001552 9.453442 47 H 9.715442 8.510022 8.816626 10.758850 13.264924 48 H 7.851185 7.238142 6.366025 8.066132 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241045 0.000000 43 H 10.479564 7.592979 0.000000 44 H 5.807356 4.162743 9.320962 0.000000 45 H 11.662262 9.216634 2.261768 10.139927 0.000000 46 H 8.478413 7.876682 4.774554 7.340730 4.286962 47 H 13.210008 11.081582 4.705397 11.281183 2.454513 48 H 10.520693 10.016847 6.327700 8.865478 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422918228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2521 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000246 -0.000001310 -0.000001063 2 9 0.000000124 -0.000001099 -0.000000423 3 9 -0.000000135 0.000000369 0.000000004 4 8 -0.000000104 0.000000660 -0.000000085 5 7 -0.000000011 -0.000000606 0.000001427 6 7 0.000000672 0.000000220 -0.000000977 7 7 -0.000000366 -0.000000097 0.000001408 8 7 -0.000000729 -0.000000362 0.000001794 9 7 0.000000078 0.000001382 -0.000000217 10 6 -0.000000072 0.000000057 0.000000333 11 6 0.000000003 -0.000000248 -0.000000501 12 6 -0.000000078 -0.000000441 0.000000551 13 6 -0.000000051 0.000000128 -0.000000208 14 6 0.000000129 0.000000359 -0.000001412 15 6 -0.000000151 -0.000000692 -0.000000264 16 6 -0.000000220 -0.000000561 0.000000105 17 6 -0.000000091 0.000000785 0.000000298 18 6 -0.000000143 -0.000000633 -0.000000855 19 6 0.000000407 -0.000000350 0.000000069 20 6 -0.000000290 0.000000874 0.000000237 21 6 0.000000570 -0.000001368 0.000001931 22 6 0.000000322 -0.000001117 -0.000000754 23 6 0.000000148 0.000000378 -0.000000122 24 6 -0.000000022 0.000000014 -0.000000600 25 6 0.000000049 0.000000425 0.000002853 26 6 0.000000321 -0.000000490 -0.000000582 27 6 -0.000000107 0.000000663 -0.000000358 28 6 0.000000182 -0.000000138 -0.000000352 29 6 -0.000000101 0.000001036 -0.000000226 30 6 0.000000024 0.000000680 -0.000000454 31 6 -0.000000664 0.000000875 0.000000098 32 1 0.000000296 -0.000000600 -0.000001033 33 1 -0.000000038 -0.000000637 0.000000697 34 1 0.000000156 -0.000001221 0.000000341 35 1 -0.000000044 0.000000919 -0.000001119 36 1 0.000000060 0.000000705 -0.000001235 37 1 0.000000053 0.000000352 -0.000001754 38 1 -0.000000083 0.000000710 0.000000886 39 1 -0.000000164 0.000001200 0.000000304 40 1 0.000000115 -0.000000866 -0.000000268 41 1 -0.000000284 0.000001418 0.000000221 42 1 0.000000000 -0.000001345 0.000001620 43 1 0.000000274 -0.000001598 -0.000001003 44 1 -0.000000270 0.000000438 0.000002635 45 1 0.000000229 -0.000000985 -0.000001021 46 1 -0.000000048 0.000000918 -0.000000199 47 1 0.000000073 -0.000000365 -0.000000713 48 1 -0.000000265 0.000001561 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000095 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 20 33 DE= 2.36D-11 DEPred=-3.53D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00131 0.00282 0.00306 0.00372 0.00514 Eigenvalues --- 0.00642 0.00989 0.01172 0.01526 0.01545 Eigenvalues --- 0.01819 0.01863 0.01983 0.02100 0.02120 Eigenvalues --- 0.02173 0.02187 0.02206 0.02210 0.02224 Eigenvalues --- 0.02228 0.02232 0.02238 0.02262 0.02274 Eigenvalues --- 0.02290 0.02307 0.02313 0.02329 0.02480 Eigenvalues --- 0.02534 0.02551 0.02844 0.02930 0.03945 Eigenvalues --- 0.04856 0.04933 0.05193 0.05465 0.05599 Eigenvalues --- 0.05682 0.05893 0.06077 0.06581 0.06622 Eigenvalues --- 0.07396 0.08269 0.08338 0.09376 0.12384 Eigenvalues --- 0.14024 0.14800 0.15284 0.15961 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16042 0.16081 0.16139 0.16646 0.16954 Eigenvalues --- 0.17904 0.19076 0.20479 0.21928 0.22045 Eigenvalues --- 0.22777 0.22827 0.23178 0.23913 0.24063 Eigenvalues --- 0.24195 0.24630 0.24792 0.25013 0.25057 Eigenvalues --- 0.25206 0.25830 0.26028 0.26891 0.27518 Eigenvalues --- 0.27750 0.28600 0.29244 0.30745 0.31350 Eigenvalues --- 0.31907 0.32705 0.33908 0.34499 0.34613 Eigenvalues --- 0.34676 0.34754 0.34854 0.34983 0.35259 Eigenvalues --- 0.35475 0.35516 0.35546 0.35625 0.35669 Eigenvalues --- 0.35713 0.35745 0.35797 0.35967 0.36200 Eigenvalues --- 0.36354 0.40525 0.42168 0.42722 0.42850 Eigenvalues --- 0.43186 0.43849 0.44871 0.45707 0.46404 Eigenvalues --- 0.46859 0.47129 0.47795 0.47983 0.48196 Eigenvalues --- 0.48737 0.49282 0.49764 0.50738 0.52246 Eigenvalues --- 0.52953 0.53395 0.55325 0.56353 0.61452 Eigenvalues --- 0.63781 0.66774 1.30093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.13422834D-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: 0.54464 0.45536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 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Maximum Force 0.000001 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=-2.380709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756077 2.566255 2 9 0 -3.543380 -1.064393 1.751920 3 9 0 -7.013223 -1.084959 -1.384339 4 8 0 -0.862909 0.247603 -1.285235 5 7 0 -2.102854 2.038668 0.692630 6 7 0 1.537946 -1.033564 0.245859 7 7 0 -1.813318 2.731626 -0.432871 8 7 0 -3.461645 3.752077 0.709152 9 7 0 8.616642 1.011355 -1.643856 10 6 0 -1.550181 -0.226190 -0.152437 11 6 0 -0.892480 -1.580435 0.255432 12 6 0 -1.404834 0.801797 0.992780 13 6 0 -3.031916 -0.458062 -0.478803 14 6 0 -0.804412 -2.536404 -0.938020 15 6 0 0.471519 -1.408354 0.874411 16 6 0 -3.957969 -0.864482 0.476862 17 6 0 -3.518063 -0.274831 -1.772117 18 6 0 2.642581 -0.990292 1.071785 19 6 0 -5.295657 -1.082354 0.208409 20 6 0 -4.853725 -0.481090 -2.094466 21 6 0 -3.089130 2.662025 1.353791 22 6 0 2.397831 -1.348114 2.366192 23 6 0 -5.720267 -0.881224 -1.093537 24 6 0 3.937125 -0.570121 0.504538 25 6 0 -2.655596 3.746364 -0.377879 26 6 0 5.120658 -0.636179 1.247384 27 6 0 3.989595 -0.091591 -0.808301 28 6 0 6.324528 -0.230062 0.700046 29 6 0 5.189448 0.316166 -1.365559 30 6 0 6.364493 0.249930 -0.612529 31 6 0 7.610699 0.671264 -1.184018 32 1 0 -1.541917 -2.019593 1.017011 33 1 0 -0.345647 1.026693 1.126236 34 1 0 -1.811769 0.414551 1.925203 35 1 0 -0.142169 -2.124443 -1.698785 36 1 0 -1.790173 -2.697951 -1.378314 37 1 0 -0.409422 -3.502343 -0.615976 38 1 0 -1.040492 1.204225 -1.362704 39 1 0 -2.815925 0.030281 -2.537550 40 1 0 -5.977901 -1.396745 0.987573 41 1 0 -5.224084 -0.337066 -3.102012 42 1 0 -3.493190 2.294119 2.286074 43 1 0 3.083714 -1.389006 3.198404 44 1 0 -2.683367 4.505145 -1.146706 45 1 0 5.108734 -1.015450 2.262792 46 1 0 3.073000 -0.043889 -1.382739 47 1 0 7.237115 -0.285486 1.282085 48 1 0 5.221887 0.687677 -2.383292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729055 4.677215 0.000000 4 O 4.628550 4.258001 6.293799 0.000000 5 N 5.099220 3.581369 6.179204 2.942334 0.000000 6 N 2.557395 5.299910 8.705324 3.122458 4.784730 7 N 5.971796 4.709161 6.520017 2.792879 1.353061 8 N 7.173332 4.928735 6.355574 4.797119 2.186860 9 N 9.348713 12.794771 15.771954 9.517027 11.019171 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355929 2.390868 3.841100 12 C 3.691362 2.938085 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910167 14 C 3.908877 4.111513 6.391809 2.806185 5.027549 15 C 1.748212 4.124045 7.824825 3.031000 4.306088 16 C 5.219903 1.355589 3.584306 3.731101 3.451997 17 C 6.257886 3.611493 3.608715 2.749515 3.664706 18 C 2.536378 6.223680 9.963736 4.401861 5.642474 19 C 6.516365 2.335213 2.342410 4.863025 4.491018 20 C 7.393017 4.105110 2.352099 4.136721 4.656648 21 C 5.972014 3.775055 6.077478 4.213070 1.341063 22 C 1.717333 5.979617 10.134281 5.148947 5.875991 23 C 7.477730 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599884 11.123985 5.187705 6.581983 25 C 7.105378 5.335503 6.583583 4.034644 2.089913 26 C 4.708383 8.689274 12.424107 6.557309 7.722803 27 C 4.970610 8.015409 11.062576 4.887669 6.626366 28 C 6.081072 9.958824 13.526681 7.471864 8.727426 29 C 6.287752 9.374802 12.282861 6.053278 7.770510 30 C 6.763471 10.270541 13.466287 7.258641 8.752084 31 C 8.193881 11.663864 14.730361 8.484796 9.987228 32 H 2.772094 2.336312 6.047744 3.301752 4.109667 33 H 3.316592 3.871643 7.430924 2.586452 2.073617 34 H 3.412151 2.283809 6.344818 3.351883 2.059544 35 H 4.371211 4.959770 6.956349 2.513383 5.186005 36 H 4.780913 3.942158 5.466446 3.089461 5.179009 37 H 3.808034 4.623010 7.074200 3.836099 5.939947 38 H 5.232238 4.594775 6.396432 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330192 3.869903 40 H 6.911902 2.573242 2.606734 5.833754 5.187007 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866590 3.401094 6.105794 4.884758 2.130107 43 H 2.453444 6.790882 11.092435 6.193330 6.702861 44 H 8.044878 6.337303 7.074841 4.632486 3.131080 45 H 4.439776 8.667322 12.658919 7.060051 7.987493 46 H 4.895009 7.392159 10.139809 3.947892 5.952618 47 H 6.782489 10.818804 14.519680 8.513853 9.642830 48 H 7.109292 9.848839 12.403147 6.198720 8.058430 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936348 2.250005 0.000000 9 N 7.606619 10.640013 12.606872 0.000000 10 C 3.216679 2.982710 4.496959 10.349886 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547732 2.433841 3.607640 10.364640 1.545770 13 C 4.662615 3.414851 4.395586 11.798535 1.534867 14 C 3.024357 5.387504 7.022753 10.091633 2.551549 15 C 1.293372 4.906006 6.490542 8.862262 2.557186 16 C 5.503365 4.284756 4.648969 12.889416 2.569216 17 C 5.496465 3.706551 4.730313 12.203351 2.549174 18 C 1.379944 5.997641 7.738420 6.860810 4.434166 19 C 6.833879 5.204265 5.194812 14.190368 3.858991 20 C 6.829042 4.725095 5.264776 13.560281 3.840554 21 C 6.024511 2.196521 1.320054 12.195725 3.602620 22 C 2.309579 6.497138 7.942996 7.766671 4.815496 23 C 7.382333 5.362221 5.460635 14.471753 4.324852 24 C 2.457185 6.696855 8.571176 5.386515 5.537187 25 C 6.389253 1.319905 1.353287 11.668175 4.129643 26 C 3.741229 7.889575 9.654140 4.826546 6.828447 27 C 2.830044 6.464155 8.520412 4.829514 5.580089 28 C 4.874759 8.733821 10.565354 3.505536 7.920719 29 C 4.213302 7.466129 9.536840 3.508047 6.869383 30 C 5.067518 8.547963 10.514982 2.591444 7.942320 31 C 6.467559 9.675816 11.647846 1.157166 9.262360 32 H 3.324527 4.974928 6.090346 10.929921 2.141021 33 H 2.927054 2.737092 4.160664 9.380633 2.157689 34 H 4.017191 3.305957 3.916625 11.038392 2.189877 35 H 2.791853 5.289299 7.165932 9.303387 2.824369 36 H 4.060110 5.511325 6.982420 11.051301 2.769472 37 H 3.260348 6.392716 7.981143 10.143956 3.499911 38 H 3.774059 1.948025 4.079965 9.663151 1.941808 39 H 5.275920 3.568215 4.980943 11.509335 2.712315 40 H 7.561084 6.033644 5.737546 15.024115 4.719589 41 H 7.577492 5.307966 5.861079 13.982494 4.712732 42 H 6.367753 3.225841 2.147864 12.796010 4.009186 43 H 3.351606 7.358443 8.687280 7.734501 5.835517 44 H 7.101833 2.100456 2.148729 11.838240 4.965704 45 H 4.101082 8.319975 9.929477 5.628078 7.127230 46 H 2.447076 5.699284 7.841362 5.649220 4.787556 47 H 5.840712 9.693006 11.449613 3.485115 8.903816 48 H 4.842161 7.581291 9.713778 3.489397 7.188378 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839549 4.480424 17 C 3.565002 3.642735 1.393762 3.629646 4.919933 18 C 3.675780 4.427120 5.906565 4.279198 2.219739 19 C 4.431507 4.393605 2.446737 4.857966 5.814649 20 C 4.735192 4.803305 2.435136 4.686003 6.167031 21 C 4.902053 2.535276 3.618925 6.123397 5.429181 22 C 3.916048 4.579153 6.194218 4.752284 2.437154 23 C 5.061238 5.080180 2.790016 5.189358 6.518350 24 C 4.940433 5.536883 7.038967 5.331924 3.584672 25 C 5.646631 3.480457 4.222441 6.573721 6.157775 26 C 6.167124 6.686901 8.335221 6.594945 4.727564 27 C 5.213716 5.756900 7.038784 5.382976 4.116096 28 C 7.355705 7.803427 9.433171 7.669697 5.972980 29 C 6.573778 7.020126 8.305215 6.651789 5.500027 30 C 7.534404 7.952611 9.423992 7.698233 6.299844 31 C 8.913261 9.275524 10.725575 9.009092 7.715559 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143341 2.580819 34 H 2.759202 1.088562 2.833630 4.233314 3.104923 35 H 2.162840 4.171539 3.551876 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772054 3.757184 39 H 3.754303 3.879387 2.126868 3.632155 4.951609 40 H 5.141136 5.074106 3.422018 5.636641 6.450423 41 H 5.619714 5.714105 3.420740 5.390125 7.028476 42 H 5.089142 2.874171 3.928335 6.399864 5.605355 43 H 4.950541 5.459987 7.196488 5.791723 3.496410 44 H 6.496734 4.463948 5.020061 7.290914 7.000549 45 H 6.353210 6.880544 8.607973 6.893750 4.856515 46 H 4.557369 5.138996 6.185357 4.630845 3.704619 47 H 8.295856 8.714882 10.420341 8.640697 6.870249 48 H 7.035103 7.438032 8.547810 6.985684 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822990 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736326 4.310499 6.802313 4.494556 4.988330 22 C 6.648283 7.298996 1.365074 7.994774 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900628 7.800653 1.474503 9.251721 9.167432 25 C 4.866894 4.342552 7.253145 5.534454 5.064564 26 C 9.114126 9.158355 2.509402 10.477507 10.520472 27 C 8.087816 7.571489 2.481297 9.393147 8.944844 28 C 10.304467 10.148408 3.777946 11.661767 11.525001 29 C 9.405513 8.737008 3.759524 10.694422 10.101102 30 C 10.439439 9.964182 4.269390 11.764693 11.339265 31 C 11.787753 11.184378 5.703650 13.099162 12.550646 32 H 2.731914 3.837784 4.309580 3.952571 4.797537 33 H 4.128813 4.489837 3.605648 5.458304 5.741873 34 H 2.887870 4.129995 4.747961 4.162401 5.119903 35 H 4.569603 3.850079 4.088666 5.593011 5.005591 36 H 3.391552 3.002032 5.344940 4.173279 3.848727 37 H 4.554645 4.627866 4.298100 5.514639 5.573664 38 H 4.021843 2.914375 4.930281 5.079691 4.232789 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669608 4.803023 7.064668 4.355014 5.361154 43 H 7.567511 8.338521 2.208185 8.902132 9.583409 44 H 5.752693 4.892446 7.967889 6.315104 5.520076 45 H 9.242155 9.552519 2.738803 10.605485 10.886773 46 H 7.318881 6.606592 2.665639 8.581642 7.970613 47 H 11.238929 11.180434 4.653034 12.603894 12.554990 48 H 9.739580 8.814005 4.626657 10.975821 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046474 8.836924 0.000000 24 C 7.780505 2.537805 9.793663 0.000000 25 C 2.088642 7.682497 5.596333 7.929355 0.000000 26 C 8.848169 3.028592 11.093494 1.398905 9.072943 27 C 7.897176 3.766957 9.746091 1.398316 7.685943 28 C 9.869575 4.409652 12.195000 2.419412 9.880107 29 C 9.024011 4.948628 10.978598 2.418901 8.618961 30 C 9.952668 5.211614 12.147110 2.795073 9.676885 31 C 11.175418 6.622377 13.421366 4.229350 10.747228 32 H 4.942149 4.218150 4.817562 5.690650 6.035915 33 H 3.201998 3.834562 6.119973 4.612858 3.872317 34 H 2.647508 4.584996 5.105700 6.003137 4.137295 35 H 6.396333 4.855752 5.746921 4.889907 6.521387 36 H 6.154756 5.777782 4.339036 6.393335 6.578680 37 H 7.004302 4.627602 5.941666 5.361525 7.592480 38 H 3.701546 5.678130 5.130481 5.604603 3.168740 39 H 4.705662 7.289027 3.369156 7.430913 4.301065 40 H 4.995270 8.488571 2.159434 9.961143 6.273256 41 H 5.779857 9.434885 2.139224 9.848313 5.540075 42 H 1.080634 6.926500 5.144360 8.160106 3.147575 43 H 7.610352 1.079206 9.807582 2.942074 8.491260 44 H 3.132766 8.509975 6.183733 8.503873 1.080562 45 H 9.030785 2.733194 11.337998 2.159269 9.483292 46 H 7.265151 4.026331 8.837777 2.141366 6.942087 47 H 10.738915 5.071798 13.186820 3.402283 10.810967 48 H 9.323993 5.888746 11.129045 3.401798 8.685159 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135681 8.073651 7.512902 8.385550 33 H 5.714920 4.877224 6.800905 6.111560 6.975144 34 H 7.044290 6.433043 8.253233 7.736655 8.562618 35 H 6.212261 4.690087 7.152708 5.873138 7.011009 36 H 7.674945 6.365826 8.732607 7.602642 8.704884 37 H 6.501446 5.569701 7.601699 6.818375 7.743739 38 H 6.939699 5.223819 7.781751 6.292918 7.503815 39 H 8.818121 7.022838 9.700397 8.095758 9.382645 40 H 11.127622 10.211736 12.360970 11.540406 12.554144 41 H 11.225880 9.498065 12.158845 10.577505 11.867484 42 H 9.157723 8.441495 10.260339 9.624704 10.476379 43 H 2.919309 4.307852 4.252977 5.307682 5.288934 44 H 9.647160 8.110051 10.342865 8.920575 10.012790 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292590 3.274577 0.000000 34 H 9.925526 2.612029 1.778364 0.000000 35 H 8.257598 3.057096 4.236957 4.729413 0.000000 36 H 9.988281 2.501876 4.715124 4.538872 1.774128 37 H 9.058919 2.479463 4.852993 4.875062 1.772712 38 H 8.669434 4.038251 2.590203 3.468253 3.464097 39 H 10.533632 4.296509 4.529729 4.590442 3.534874 40 H 13.915550 4.479594 6.133071 4.638599 6.465434 41 H 13.016416 5.775430 6.598262 6.122230 5.566832 42 H 11.746129 4.901643 3.585892 2.547583 6.828773 43 H 6.629022 5.152920 4.678674 5.370253 5.910131 44 H 10.984892 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840426 5.934002 7.074760 6.670527 46 H 4.598005 5.564141 4.373586 5.917231 3.842643 47 H 2.671442 8.952586 7.697037 9.098678 8.168303 48 H 2.673004 8.039926 6.590080 8.252881 6.095052 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807040 0.000000 39 H 3.136757 4.686484 2.431167 0.000000 40 H 4.982733 6.165458 6.055316 4.945805 0.000000 41 H 4.509618 6.275374 4.785729 2.500557 4.291370 42 H 6.422520 7.178474 4.529589 5.371312 4.634908 43 H 6.812816 5.587280 6.673652 8.349928 9.327417 44 H 7.261958 8.341005 3.693476 4.687902 7.088117 45 H 7.980186 6.702387 7.475571 9.324004 11.166246 46 H 5.540263 4.967504 4.298722 6.001544 9.453434 47 H 9.715433 8.510014 8.816628 10.758854 13.264927 48 H 7.851206 7.238184 6.365989 8.066126 11.880353 41 42 43 44 45 41 H 0.000000 42 H 6.241041 0.000000 43 H 10.479567 7.592985 0.000000 44 H 5.807363 4.162743 9.320956 0.000000 45 H 11.662266 9.216663 2.261774 10.139945 0.000000 46 H 8.478411 7.876632 4.774550 7.340653 4.286962 47 H 13.210013 11.081597 4.705398 11.281185 2.454514 48 H 10.520692 10.016796 6.327695 8.865396 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423436598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2789 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000289 -0.000001360 -0.000000981 2 9 0.000000198 -0.000001141 -0.000000229 3 9 -0.000000063 0.000000386 0.000000007 4 8 -0.000000046 0.000000635 0.000000263 5 7 -0.000000188 -0.000000440 0.000001427 6 7 -0.000000001 -0.000000128 -0.000000652 7 7 0.000000059 0.000000286 0.000001608 8 7 -0.000000015 -0.000000699 0.000002437 9 7 -0.000000096 0.000001311 -0.000000122 10 6 -0.000000063 0.000000004 0.000000035 11 6 0.000000133 -0.000000269 -0.000000753 12 6 0.000000086 -0.000000693 0.000000560 13 6 -0.000000001 0.000000132 0.000000002 14 6 0.000000038 0.000000487 -0.000001274 15 6 0.000000131 -0.000000366 -0.000000735 16 6 0.000000115 -0.000000447 -0.000000078 17 6 -0.000000134 0.000000792 0.000000162 18 6 0.000000108 -0.000000468 -0.000000734 19 6 0.000000012 -0.000000400 -0.000000122 20 6 -0.000000128 0.000000882 0.000000160 21 6 -0.000000184 -0.000000825 0.000001734 22 6 0.000000228 -0.000001160 -0.000000786 23 6 -0.000000044 0.000000298 0.000000014 24 6 0.000000096 -0.000000081 -0.000000556 25 6 -0.000000390 -0.000000018 0.000002261 26 6 0.000000217 -0.000000364 -0.000000669 27 6 -0.000000008 0.000000629 -0.000000403 28 6 0.000000054 0.000000038 -0.000000753 29 6 0.000000092 0.000000939 -0.000000106 30 6 0.000000017 0.000000657 -0.000000387 31 6 -0.000000514 0.000000924 -0.000000002 32 1 0.000000178 -0.000000655 -0.000000918 33 1 0.000000079 -0.000000637 0.000000642 34 1 0.000000111 -0.000001137 0.000000431 35 1 -0.000000039 0.000000900 -0.000001090 36 1 0.000000037 0.000000651 -0.000001272 37 1 0.000000125 0.000000313 -0.000001829 38 1 -0.000000201 0.000000693 0.000000785 39 1 -0.000000218 0.000001235 0.000000297 40 1 0.000000142 -0.000000848 -0.000000235 41 1 -0.000000224 0.000001413 0.000000283 42 1 0.000000087 -0.000001410 0.000001521 43 1 0.000000336 -0.000001599 -0.000000934 44 1 -0.000000309 0.000000467 0.000002711 45 1 0.000000203 -0.000000928 -0.000000862 46 1 -0.000000122 0.000000834 -0.000000244 47 1 0.000000058 -0.000000290 -0.000000646 48 1 -0.000000240 0.000001455 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000090 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 20 34 DE= -2.23D-11 DEPred=-2.38D-11 R= 9.36D-01 Trust test= 9.36D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00306 0.00321 0.00389 0.00574 Eigenvalues --- 0.00662 0.01001 0.01207 0.01533 0.01590 Eigenvalues --- 0.01826 0.01903 0.01979 0.02100 0.02120 Eigenvalues --- 0.02173 0.02186 0.02205 0.02215 0.02226 Eigenvalues --- 0.02231 0.02233 0.02238 0.02265 0.02272 Eigenvalues --- 0.02301 0.02310 0.02324 0.02356 0.02494 Eigenvalues --- 0.02536 0.02550 0.02925 0.02971 0.03948 Eigenvalues --- 0.04932 0.04961 0.05433 0.05516 0.05582 Eigenvalues --- 0.05679 0.05897 0.06115 0.06630 0.06686 Eigenvalues --- 0.07450 0.08300 0.08333 0.09327 0.11898 Eigenvalues --- 0.13187 0.14576 0.15752 0.15944 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16023 0.16081 0.16147 0.16501 0.16942 Eigenvalues --- 0.18125 0.19433 0.20981 0.21089 0.22007 Eigenvalues --- 0.22614 0.22793 0.23321 0.23861 0.24148 Eigenvalues --- 0.24255 0.24678 0.24788 0.25007 0.25092 Eigenvalues --- 0.25289 0.25829 0.25988 0.26762 0.27319 Eigenvalues --- 0.27825 0.28658 0.29290 0.30998 0.31401 Eigenvalues --- 0.31984 0.32764 0.33968 0.34501 0.34639 Eigenvalues --- 0.34669 0.34813 0.34883 0.34978 0.35339 Eigenvalues --- 0.35481 0.35514 0.35564 0.35628 0.35638 Eigenvalues --- 0.35689 0.35743 0.35835 0.35938 0.36207 Eigenvalues --- 0.36595 0.39500 0.41715 0.42205 0.42986 Eigenvalues --- 0.43352 0.43651 0.44923 0.45681 0.46365 Eigenvalues --- 0.47059 0.47112 0.47799 0.47914 0.48192 Eigenvalues --- 0.48784 0.49435 0.49599 0.50658 0.52273 Eigenvalues --- 0.52822 0.53892 0.55771 0.56358 0.61487 Eigenvalues --- 0.63031 0.66907 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.15196073D-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: 0.34061 0.65939 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 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 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0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D103 0.00561 0.00000 -0.00000 0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 0.00000 3.13060 D112 -0.00705 0.00000 0.00000 -0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000021 0.000004 NO Predicted change in Energy=-3.373425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756057 2.566259 2 9 0 -3.543386 -1.064396 1.751915 3 9 0 -7.013213 -1.084967 -1.384359 4 8 0 -0.862905 0.247621 -1.285223 5 7 0 -2.102869 2.038669 0.692646 6 7 0 1.537950 -1.033557 0.245860 7 7 0 -1.813332 2.731637 -0.432849 8 7 0 -3.461683 3.752061 0.709164 9 7 0 8.616654 1.011314 -1.643875 10 6 0 -1.550181 -0.226181 -0.152430 11 6 0 -0.892477 -1.580425 0.255435 12 6 0 -1.404843 0.801802 0.992793 13 6 0 -3.031914 -0.458057 -0.478804 14 6 0 -0.804406 -2.536391 -0.938019 15 6 0 0.471522 -1.408342 0.874414 16 6 0 -3.957969 -0.864483 0.476856 17 6 0 -3.518055 -0.274823 -1.772119 18 6 0 2.642585 -0.990284 1.071785 19 6 0 -5.295655 -1.082360 0.208396 20 6 0 -4.853715 -0.481086 -2.094475 21 6 0 -3.089161 2.662009 1.353801 22 6 0 2.397835 -1.348099 2.366194 23 6 0 -5.720260 -0.881227 -1.093551 24 6 0 3.937131 -0.570120 0.504535 25 6 0 -2.655622 3.746365 -0.377858 26 6 0 5.120661 -0.636162 1.247387 27 6 0 3.989605 -0.091617 -0.808313 28 6 0 6.324533 -0.230055 0.700045 29 6 0 5.189460 0.316130 -1.365576 30 6 0 6.364502 0.249910 -0.612539 31 6 0 7.610710 0.671233 -1.184033 32 1 0 -1.541912 -2.019587 1.017013 33 1 0 -0.345657 1.026703 1.126252 34 1 0 -1.811777 0.414549 1.925212 35 1 0 -0.142165 -2.124426 -1.698784 36 1 0 -1.790167 -2.697940 -1.378313 37 1 0 -0.409413 -3.502330 -0.615978 38 1 0 -1.040495 1.204242 -1.362688 39 1 0 -2.815916 0.030294 -2.537548 40 1 0 -5.977902 -1.396756 0.987555 41 1 0 -5.224070 -0.337061 -3.102022 42 1 0 -3.493224 2.294093 2.286078 43 1 0 3.083718 -1.388990 3.198406 44 1 0 -2.683396 4.505150 -1.146681 45 1 0 5.108734 -1.015411 2.262803 46 1 0 3.073013 -0.043928 -1.382756 47 1 0 7.237117 -0.285466 1.282089 48 1 0 5.221902 0.687619 -2.383316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099212 3.581362 6.179202 2.942334 0.000000 6 N 2.557395 5.299918 8.705323 3.122457 4.784743 7 N 5.971788 4.709156 6.520016 2.792881 1.353061 8 N 7.173327 4.928718 6.355552 4.797116 2.186860 9 N 9.348713 12.794785 15.771953 9.517032 11.019209 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087565 6.355928 2.390868 3.841100 12 C 3.691354 2.938083 6.376878 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910165 14 C 3.908880 4.111511 6.391802 2.806188 5.027549 15 C 1.748212 4.124051 7.824825 3.030997 4.306091 16 C 5.219907 1.355589 3.584306 3.731101 3.451993 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223689 9.963737 4.401859 5.642485 19 C 6.516370 2.335213 2.342410 4.863025 4.491013 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972008 3.775039 6.077462 4.213067 1.341063 22 C 1.717332 5.979626 10.134284 5.148941 5.875993 23 C 7.477733 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599895 11.123985 5.187705 6.582004 25 C 7.105371 5.335493 6.583571 4.034644 2.089913 26 C 4.708383 8.689283 12.424107 6.557305 7.722814 27 C 4.970611 8.015424 11.062576 4.887677 6.626405 28 C 6.081071 9.958834 13.526681 7.471863 8.727444 29 C 6.287753 9.374817 12.282861 6.053286 7.770553 30 C 6.763471 10.270554 13.466286 7.258644 8.752116 31 C 8.193881 11.663878 14.730360 8.484801 9.987263 32 H 2.772094 2.336315 6.047747 3.301753 4.109663 33 H 3.316583 3.871643 7.430924 2.586450 2.073617 34 H 3.412144 2.283809 6.344822 3.351883 2.059544 35 H 4.371214 4.959768 6.956339 2.513386 5.186007 36 H 4.780916 3.942153 5.466437 3.089467 5.179008 37 H 3.808040 4.623010 7.074195 3.836101 5.939946 38 H 5.232230 4.594773 6.396430 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869905 40 H 6.911909 2.573242 2.606734 5.833754 5.187002 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866585 3.401073 6.105774 4.884754 2.130107 43 H 2.453443 6.790891 11.092439 6.193324 6.702863 44 H 8.044870 6.337293 7.074830 4.632486 3.131080 45 H 4.439775 8.667328 12.658919 7.060043 7.987491 46 H 4.895010 7.392175 10.139809 3.947906 5.952668 47 H 6.782488 10.818813 14.519679 8.513850 9.642842 48 H 7.109292 9.848856 12.403146 6.198733 8.058483 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640052 12.606931 0.000000 10 C 3.216683 2.982711 4.496953 10.349896 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559777 12 C 3.547743 2.433840 3.607640 10.364666 1.545770 13 C 4.662616 3.414850 4.395573 11.798541 1.534867 14 C 3.024353 5.387508 7.022745 10.091621 2.551549 15 C 1.293373 4.906008 6.490544 8.862262 2.557186 16 C 5.503369 4.284753 4.648950 12.889424 2.569216 17 C 5.496463 3.706552 4.730300 12.203351 2.549174 18 C 1.379944 5.997651 7.738438 6.860809 4.434168 19 C 6.833882 5.204262 5.194790 14.190374 3.858991 20 C 6.829039 4.725095 5.264758 13.560278 3.840554 21 C 6.024525 2.196521 1.320054 12.195776 3.602614 22 C 2.309579 6.497138 7.943005 7.766672 4.815495 23 C 7.382332 5.362220 5.460614 14.471754 4.324852 24 C 2.457185 6.696873 8.571206 5.386514 5.537192 25 C 6.389267 1.319905 1.353287 11.668226 4.129641 26 C 3.741230 7.889583 9.654161 4.826545 6.828449 27 C 2.830043 6.464195 8.520463 4.829514 5.580101 28 C 4.874759 8.733837 10.565385 3.505536 7.920723 29 C 4.213301 7.466173 9.536899 3.508047 6.869395 30 C 5.067518 8.547995 10.515031 2.591444 7.942328 31 C 6.467559 9.675852 11.647900 1.157166 9.262369 32 H 3.324527 4.974926 6.090337 10.929920 2.141021 33 H 2.927070 2.737090 4.160668 9.380664 2.157689 34 H 4.017202 3.305957 3.916624 11.038418 2.189878 35 H 2.791849 5.289305 7.165928 9.303375 2.824369 36 H 4.060107 5.511329 6.982409 11.051290 2.769472 37 H 3.260341 6.392719 7.981136 10.143936 3.499911 38 H 3.774063 1.948028 4.079964 9.663168 1.941808 39 H 5.275916 3.568219 4.980934 11.509331 2.712315 40 H 7.561088 6.033640 5.737523 15.024123 4.719589 41 H 7.577488 5.307968 5.861063 13.982487 4.712732 42 H 6.367768 3.225841 2.147864 12.796062 4.009179 43 H 3.351606 7.358442 8.687290 7.734502 5.835516 44 H 7.101845 2.100456 2.148729 11.838295 4.965702 45 H 4.101084 8.319970 9.929483 5.628077 7.127228 46 H 2.447074 5.699337 7.841423 5.649219 4.787572 47 H 5.840712 9.693015 11.449637 3.485115 8.903818 48 H 4.842160 7.581348 9.713850 3.489397 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839545 4.480427 17 C 3.565001 3.642736 1.393762 3.629642 4.919932 18 C 3.675780 4.427130 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857961 5.814652 20 C 4.735191 4.803306 2.435136 4.685997 6.167030 21 C 4.902048 2.535276 3.618913 6.123390 5.429183 22 C 3.916048 4.579155 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518351 24 C 4.940433 5.536899 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222434 6.573720 6.157777 26 C 6.167125 6.686910 8.335222 6.594945 4.727564 27 C 5.213715 5.756930 7.038791 5.382962 4.116095 28 C 7.355705 7.803440 9.433173 7.669694 5.972981 29 C 6.573777 7.020157 8.305222 6.651775 5.500027 30 C 7.534404 7.952634 9.423997 7.698224 6.299844 31 C 8.913260 9.275549 10.725581 9.009082 7.715558 32 H 1.092992 2.824820 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580823 34 H 2.759201 1.088562 2.833632 4.233313 3.104926 35 H 2.162840 4.171541 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772057 3.757182 39 H 3.754302 3.879389 2.126869 3.632152 4.951606 40 H 5.141136 5.074106 3.422019 5.636636 6.450426 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089134 2.874171 3.928321 6.399853 5.605358 43 H 4.950540 5.459989 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020054 7.290914 7.000551 45 H 6.353211 6.880543 8.607973 6.893756 4.856517 46 H 4.557367 5.139035 6.185366 4.630825 3.704618 47 H 8.295857 8.714890 10.420342 8.640697 6.870250 48 H 7.035102 7.438070 8.547819 6.985665 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736309 4.310489 6.802330 4.494538 4.988318 22 C 6.648288 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800651 1.474503 9.251725 9.167429 25 C 4.866884 4.342546 7.253158 5.534442 5.064556 26 C 9.114131 9.158352 2.509402 10.477511 10.520470 27 C 8.087825 7.571489 2.481297 9.393153 8.944843 28 C 10.304473 10.148406 3.777946 11.661771 11.524999 29 C 9.405523 8.737009 3.759524 10.694428 10.101100 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787761 11.184377 5.703650 13.099168 12.550643 32 H 2.731917 3.837786 4.309580 3.952574 4.797539 33 H 4.128813 4.489837 3.605661 5.458304 5.741873 34 H 2.887872 4.129998 4.747971 4.162404 5.119907 35 H 4.569599 3.850071 4.088663 5.593005 5.005582 36 H 3.391546 3.002029 5.344938 4.173271 3.848721 37 H 4.554643 4.627863 4.298094 5.514635 5.573660 38 H 4.021841 2.914374 4.930282 5.079689 4.232788 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669588 4.803011 7.064687 4.354992 5.361138 43 H 7.567516 8.338519 2.208185 8.902139 9.583409 44 H 5.752683 4.892440 7.967902 6.315092 5.520068 45 H 9.242158 9.552516 2.738803 10.605488 10.886770 46 H 7.318892 6.606595 2.665639 8.581649 7.970613 47 H 11.238934 11.180431 4.653034 12.603898 12.554987 48 H 9.739591 8.814007 4.626657 10.975828 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780533 2.537805 9.793664 0.000000 25 C 2.088642 7.682500 5.596323 7.929379 0.000000 26 C 8.848188 3.028591 11.093494 1.398905 9.072957 27 C 7.897222 3.766958 9.746092 1.398316 7.685990 28 C 9.869603 4.409652 12.195000 2.419412 9.880130 29 C 9.024063 4.948629 10.978599 2.418901 8.619015 30 C 9.952711 5.211615 12.147111 2.795073 9.676926 31 C 11.175465 6.622377 13.421366 4.229350 10.747275 32 H 4.942140 4.218150 4.817565 5.690650 6.035910 33 H 3.202002 3.834565 6.119974 4.612878 3.872318 34 H 2.647508 4.585000 5.105704 6.003152 4.137294 35 H 6.396329 4.855752 5.746912 4.889902 6.521388 36 H 6.154745 5.777782 4.339028 6.393331 6.578677 37 H 7.004295 4.627602 5.941662 5.361516 7.592478 38 H 3.701544 5.678126 5.130479 5.604609 3.168740 39 H 4.705655 7.289022 3.369156 7.430909 4.301063 40 H 4.995251 8.488579 2.159434 9.961150 6.273244 41 H 5.779846 9.434883 2.139224 9.848308 5.540068 42 H 1.080634 6.926511 5.144340 8.160135 3.147575 43 H 7.610361 1.079206 9.807586 2.942074 8.491264 44 H 3.132766 8.509977 6.183722 8.503897 1.080562 45 H 9.030790 2.733193 11.337999 2.159269 9.483292 46 H 7.265206 4.026332 8.837780 2.141366 6.942146 47 H 10.738937 5.071797 13.186820 3.402283 10.810984 48 H 9.324056 5.888747 11.129046 3.401798 8.685227 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714930 4.877261 6.800921 6.111598 6.975172 34 H 7.044298 6.433070 8.253247 7.736685 8.562641 35 H 6.212262 4.690072 7.152706 5.873122 7.010999 36 H 7.674945 6.365813 8.732604 7.602629 8.704875 37 H 6.501444 5.569678 7.601692 6.818351 7.743723 38 H 6.939699 5.223838 7.781755 6.292939 7.503829 39 H 8.818115 7.022836 9.700391 8.095756 9.382641 40 H 11.127628 10.211744 12.360977 11.540415 12.554152 41 H 11.225875 9.498060 12.158840 10.577500 11.867478 42 H 9.157745 8.441541 10.260369 9.624756 10.476423 43 H 2.919308 4.307854 4.252977 5.307684 5.288935 44 H 9.647173 8.110099 10.342888 8.920631 10.012833 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292620 3.274575 0.000000 34 H 9.925550 2.612024 1.778364 0.000000 35 H 8.257587 3.057097 4.236963 4.729414 0.000000 36 H 9.988271 2.501875 4.715127 4.538870 1.774128 37 H 9.058901 2.479463 4.852995 4.875060 1.772712 38 H 8.669450 4.038251 2.590201 3.468254 3.464101 39 H 10.533628 4.296510 4.529729 4.590445 3.534868 40 H 13.915557 4.479597 6.133072 4.638602 6.465428 41 H 13.016409 5.775433 6.598262 6.122234 5.566822 42 H 11.746178 4.901630 3.585897 2.547582 6.828766 43 H 6.629023 5.152920 4.678676 5.370255 5.910132 44 H 10.984941 6.968267 4.767687 5.189341 7.121373 45 H 4.580975 6.840428 5.934000 7.074759 6.670534 46 H 4.598004 5.564140 4.373634 5.917265 3.842618 47 H 2.671442 8.952586 7.697047 9.098687 8.168304 48 H 2.673004 8.039924 6.590125 8.252916 6.095030 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807043 0.000000 39 H 3.136757 4.686482 2.431167 0.000000 40 H 4.982724 6.165454 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422504 7.178463 4.529587 5.371304 4.634884 43 H 6.812816 5.587280 6.673647 8.349923 9.327426 44 H 7.261956 8.341005 3.693477 4.687900 7.088104 45 H 7.980192 6.702395 7.475564 9.323998 11.166251 46 H 5.540245 4.967473 4.298753 6.001544 9.453442 47 H 9.715433 8.510012 8.816628 10.758848 13.264933 48 H 7.851188 7.238154 6.366019 8.066125 11.880362 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479565 7.592998 0.000000 44 H 5.807356 4.162743 9.320958 0.000000 45 H 11.662261 9.216672 2.261770 10.139944 0.000000 46 H 8.478407 7.876684 4.774553 7.340713 4.286962 47 H 13.210007 11.081622 4.705397 11.281201 2.454513 48 H 10.520686 10.016857 6.327697 8.865469 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421517293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000307 -0.000001417 -0.000000985 2 9 0.000000205 -0.000001135 -0.000000238 3 9 -0.000000087 0.000000400 -0.000000002 4 8 -0.000000183 0.000000626 0.000000261 5 7 -0.000000183 -0.000000408 0.000001107 6 7 -0.000000003 -0.000000259 -0.000000571 7 7 0.000000031 0.000000257 0.000001958 8 7 0.000000112 -0.000000283 0.000002594 9 7 -0.000000215 0.000001326 -0.000000050 10 6 0.000000027 0.000000006 0.000000085 11 6 0.000000148 -0.000000193 -0.000000778 12 6 -0.000000002 -0.000000540 0.000000523 13 6 -0.000000044 0.000000087 0.000000102 14 6 0.000000037 0.000000483 -0.000001273 15 6 0.000000113 -0.000000302 -0.000000820 16 6 0.000000174 -0.000000462 -0.000000135 17 6 -0.000000146 0.000000795 0.000000144 18 6 0.000000177 -0.000000385 -0.000000641 19 6 -0.000000020 -0.000000377 -0.000000185 20 6 -0.000000130 0.000000878 0.000000154 21 6 -0.000000035 -0.000001041 0.000001701 22 6 0.000000267 -0.000001139 -0.000000885 23 6 -0.000000015 0.000000286 0.000000072 24 6 0.000000070 -0.000000127 -0.000000578 25 6 -0.000000465 -0.000000350 0.000002016 26 6 0.000000081 -0.000000440 -0.000000742 27 6 -0.000000085 0.000000627 -0.000000249 28 6 0.000000032 -0.000000081 -0.000000617 29 6 -0.000000112 0.000001012 -0.000000153 30 6 -0.000000036 0.000000660 -0.000000304 31 6 -0.000000057 0.000001015 -0.000000238 32 1 0.000000148 -0.000000692 -0.000000915 33 1 0.000000029 -0.000000634 0.000000652 34 1 0.000000114 -0.000001157 0.000000432 35 1 -0.000000031 0.000000906 -0.000001075 36 1 0.000000017 0.000000643 -0.000001280 37 1 0.000000139 0.000000300 -0.000001837 38 1 -0.000000131 0.000000699 0.000000764 39 1 -0.000000195 0.000001230 0.000000299 40 1 0.000000155 -0.000000840 -0.000000238 41 1 -0.000000225 0.000001415 0.000000299 42 1 0.000000016 -0.000001424 0.000001601 43 1 0.000000324 -0.000001585 -0.000000947 44 1 -0.000000323 0.000000505 0.000002725 45 1 0.000000219 -0.000001005 -0.000000895 46 1 -0.000000125 0.000000906 -0.000000208 47 1 0.000000122 -0.000000348 -0.000000680 48 1 -0.000000216 0.000001562 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000000744 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 0.000000042 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 20 35 DE= 1.18D-11 DEPred=-3.37D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00212 0.00305 0.00349 0.00530 Eigenvalues --- 0.00631 0.00981 0.01154 0.01529 0.01568 Eigenvalues --- 0.01819 0.01851 0.01983 0.02102 0.02120 Eigenvalues --- 0.02173 0.02185 0.02206 0.02213 0.02224 Eigenvalues --- 0.02229 0.02233 0.02237 0.02264 0.02274 Eigenvalues --- 0.02300 0.02310 0.02322 0.02328 0.02504 Eigenvalues --- 0.02533 0.02538 0.02926 0.03006 0.03926 Eigenvalues --- 0.04899 0.04916 0.05278 0.05477 0.05599 Eigenvalues --- 0.05672 0.05872 0.06067 0.06500 0.06653 Eigenvalues --- 0.07382 0.08240 0.08336 0.09376 0.12227 Eigenvalues --- 0.13845 0.14806 0.15568 0.15934 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16025 0.16078 0.16131 0.16611 0.16866 Eigenvalues --- 0.17951 0.19068 0.20765 0.21938 0.22132 Eigenvalues --- 0.22800 0.22834 0.23306 0.23918 0.24110 Eigenvalues --- 0.24207 0.24665 0.24806 0.25014 0.25089 Eigenvalues --- 0.25275 0.25834 0.26032 0.26887 0.27443 Eigenvalues --- 0.27829 0.28600 0.29193 0.30775 0.31375 Eigenvalues --- 0.31915 0.32734 0.34022 0.34514 0.34627 Eigenvalues --- 0.34689 0.34787 0.34851 0.34984 0.35323 Eigenvalues --- 0.35490 0.35516 0.35545 0.35616 0.35671 Eigenvalues --- 0.35712 0.35762 0.35779 0.35953 0.36172 Eigenvalues --- 0.36481 0.40151 0.42154 0.42669 0.43035 Eigenvalues --- 0.43239 0.43877 0.44989 0.45648 0.46373 Eigenvalues --- 0.46864 0.47124 0.47797 0.48016 0.48148 Eigenvalues --- 0.48750 0.49331 0.49845 0.50818 0.52277 Eigenvalues --- 0.52886 0.53494 0.55338 0.56384 0.61392 Eigenvalues --- 0.63486 0.66940 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.23150694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80115 0.19885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 -0.00000 0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 -0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 0.00000 2.07779 A40 2.04385 0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 -0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.455518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756057 2.566258 2 9 0 -3.543382 -1.064399 1.751916 3 9 0 -7.013218 -1.084967 -1.384350 4 8 0 -0.862908 0.247618 -1.285228 5 7 0 -2.102866 2.038669 0.692641 6 7 0 1.537950 -1.033561 0.245858 7 7 0 -1.813331 2.731634 -0.432855 8 7 0 -3.461669 3.752069 0.709167 9 7 0 8.616654 1.011320 -1.643867 10 6 0 -1.550182 -0.226183 -0.152433 11 6 0 -0.892477 -1.580427 0.255431 12 6 0 -1.404841 0.801801 0.992788 13 6 0 -3.031915 -0.458059 -0.478804 14 6 0 -0.804405 -2.536391 -0.938025 15 6 0 0.471521 -1.408344 0.874411 16 6 0 -3.957969 -0.864485 0.476858 17 6 0 -3.518060 -0.274825 -1.772118 18 6 0 2.642584 -0.990285 1.071785 19 6 0 -5.295655 -1.082361 0.208401 20 6 0 -4.853721 -0.481088 -2.094471 21 6 0 -3.089150 2.662016 1.353802 22 6 0 2.397832 -1.348097 2.366194 23 6 0 -5.720263 -0.881228 -1.093545 24 6 0 3.937130 -0.570121 0.504536 25 6 0 -2.655618 3.746364 -0.377863 26 6 0 5.120660 -0.636165 1.247388 27 6 0 3.989604 -0.091614 -0.808310 28 6 0 6.324532 -0.230057 0.700048 29 6 0 5.189460 0.316134 -1.365572 30 6 0 6.364501 0.249912 -0.612535 31 6 0 7.610710 0.671237 -1.184027 32 1 0 -1.541913 -2.019591 1.017008 33 1 0 -0.345655 1.026700 1.126246 34 1 0 -1.811775 0.414549 1.925209 35 1 0 -0.142164 -2.124425 -1.698789 36 1 0 -1.790165 -2.697942 -1.378319 37 1 0 -0.409410 -3.502330 -0.615985 38 1 0 -1.040498 1.204239 -1.362694 39 1 0 -2.815922 0.030292 -2.537549 40 1 0 -5.977900 -1.396757 0.987562 41 1 0 -5.224077 -0.337062 -3.102017 42 1 0 -3.493209 2.294104 2.286083 43 1 0 3.083713 -1.388985 3.198407 44 1 0 -2.683393 4.505148 -1.146687 45 1 0 5.108732 -1.015417 2.262803 46 1 0 3.073012 -0.043923 -1.382754 47 1 0 7.237116 -0.285469 1.282092 48 1 0 5.221902 0.687627 -2.383311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099210 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705325 3.122461 4.784742 7 N 5.971786 4.709158 6.520016 2.792880 1.353061 8 N 7.173322 4.928728 6.355567 4.797119 2.186860 9 N 9.348713 12.794782 15.771958 9.517035 11.019203 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691352 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111513 6.391807 2.806185 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306089 16 C 5.219902 1.355589 3.584306 3.731101 3.451995 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223684 9.963737 4.401862 5.642482 19 C 6.516364 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972003 3.775048 6.077472 4.213069 1.341063 22 C 1.717333 5.979619 10.134282 5.148943 5.875989 23 C 7.477729 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599890 11.123986 5.187709 6.582000 25 C 7.105368 5.335497 6.583574 4.034643 2.089913 26 C 4.708383 8.689278 12.424108 6.557309 7.722811 27 C 4.970610 8.015420 11.062580 4.887679 6.626399 28 C 6.081072 9.958829 13.526683 7.471866 8.727440 29 C 6.287753 9.374814 12.282865 6.053289 7.770546 30 C 6.763471 10.270550 13.466290 7.258648 8.752111 31 C 8.193882 11.663874 14.730364 8.484804 9.987258 32 H 2.772095 2.336314 6.047745 3.301753 4.109666 33 H 3.316581 3.871643 7.430924 2.586451 2.073617 34 H 3.412141 2.283809 6.344820 3.351883 2.059544 35 H 4.371216 4.959769 6.956344 2.513382 5.186004 36 H 4.780917 3.942157 5.466443 3.089464 5.179009 37 H 3.808043 4.623012 7.074200 3.836099 5.939947 38 H 5.232231 4.594774 6.396430 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869904 40 H 6.911902 2.573242 2.606735 5.833754 5.187004 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866579 3.401087 6.105789 4.884757 2.130107 43 H 2.453444 6.790883 11.092435 6.193325 6.702857 44 H 8.044868 6.337297 7.074832 4.632485 3.131079 45 H 4.439776 8.667323 12.658919 7.060047 7.987490 46 H 4.895009 7.392172 10.139813 3.947908 5.952661 47 H 6.782488 10.818808 14.519680 8.513854 9.642839 48 H 7.109292 9.848853 12.403151 6.198735 8.058476 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606619 10.640047 12.606917 0.000000 10 C 3.216684 2.982711 4.496957 10.349896 0.000000 11 C 2.491210 4.462687 5.936509 10.037333 1.559778 12 C 3.547742 2.433840 3.607640 10.364662 1.545770 13 C 4.662618 3.414850 4.395582 11.798543 1.534867 14 C 3.024352 5.387505 7.022750 10.091621 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503369 4.284754 4.648962 12.889424 2.569216 17 C 5.496466 3.706551 4.730309 12.203356 2.549174 18 C 1.379944 5.997649 7.738431 6.860810 4.434168 19 C 6.833882 5.204263 5.194804 14.190375 3.858991 20 C 6.829042 4.725094 5.264770 13.560285 3.840554 21 C 6.024523 2.196521 1.320054 12.195764 3.602618 22 C 2.309579 6.497135 7.942995 7.766672 4.815494 23 C 7.382334 5.362220 5.460628 14.471758 4.324852 24 C 2.457185 6.696871 8.571197 5.386515 5.537192 25 C 6.389266 1.319905 1.353287 11.668220 4.129641 26 C 3.741229 7.889582 9.654152 4.826546 6.828449 27 C 2.830043 6.464190 8.520453 4.829514 5.580101 28 C 4.874759 8.733836 10.565374 3.505536 7.920723 29 C 4.213301 7.466169 9.536887 3.508047 6.869395 30 C 5.067518 8.547992 10.515019 2.591444 7.942328 31 C 6.467559 9.675848 11.647887 1.157166 9.262370 32 H 3.324527 4.974928 6.090343 10.929920 2.141021 33 H 2.927068 2.737091 4.160665 9.380658 2.157689 34 H 4.017200 3.305957 3.916624 11.038413 2.189878 35 H 2.791848 5.289300 7.165929 9.303376 2.824368 36 H 4.060106 5.511327 6.982417 11.051291 2.769473 37 H 3.260338 6.392717 7.981141 10.143935 3.499911 38 H 3.774067 1.948026 4.079965 9.663170 1.941808 39 H 5.275920 3.568217 4.980941 11.509339 2.712315 40 H 7.561087 6.033642 5.737537 15.024123 4.719589 41 H 7.577492 5.307967 5.861075 13.982495 4.712732 42 H 6.367765 3.225841 2.147864 12.796047 4.009184 43 H 3.351606 7.358438 8.687277 7.734502 5.835515 44 H 7.101846 2.100456 2.148729 11.838289 4.965702 45 H 4.101083 8.319971 9.929475 5.628077 7.127229 46 H 2.447075 5.699331 7.841412 5.649219 4.787571 47 H 5.840712 9.693015 11.449627 3.485115 8.903819 48 H 4.842161 7.581342 9.713837 3.489397 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839548 4.480425 17 C 3.565002 3.642736 1.393762 3.629644 4.919933 18 C 3.675780 4.427127 5.906567 4.279195 2.219740 19 C 4.431508 4.393605 2.446737 4.857965 5.814650 20 C 4.735191 4.803305 2.435136 4.686000 6.167030 21 C 4.902052 2.535276 3.618921 6.123395 5.429182 22 C 3.916048 4.579151 6.194218 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189355 6.518350 24 C 4.940433 5.536896 7.038971 5.331918 3.584672 25 C 5.646630 3.480457 4.222435 6.573719 6.157776 26 C 6.167125 6.686907 8.335223 6.594944 4.727564 27 C 5.213715 5.756925 7.038792 5.382962 4.116095 28 C 7.355705 7.803437 9.433174 7.669693 5.972981 29 C 6.573777 7.020152 8.305224 6.651775 5.500027 30 C 7.534404 7.952630 9.423999 7.698223 6.299844 31 C 8.913261 9.275545 10.725582 9.009081 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759203 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551873 1.089514 2.740573 36 H 2.173435 4.244858 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141136 5.074106 3.422018 5.636639 6.450424 41 H 5.619713 5.714105 3.420740 5.390122 7.028475 42 H 5.089140 2.874171 3.928332 6.399861 5.605356 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020055 7.290912 7.000550 45 H 6.353211 6.880542 8.607973 6.893755 4.856516 46 H 4.557368 5.139029 6.185368 4.630826 3.704618 47 H 8.295856 8.714888 10.420343 8.640696 6.870250 48 H 7.035102 7.438065 8.547821 6.985665 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822990 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736319 4.310496 6.802323 4.494549 4.988326 22 C 6.648283 7.298994 1.365074 7.994775 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800655 1.474503 9.251725 9.167433 25 C 4.866887 4.342547 7.253155 5.534446 5.064558 26 C 9.114129 9.158355 2.509402 10.477509 10.520472 27 C 8.087825 7.571494 2.481297 9.393153 8.944848 28 C 10.304471 10.148410 3.777946 11.661770 11.525002 29 C 9.405523 8.737014 3.759524 10.694429 10.101105 30 C 10.439446 9.964186 4.269390 11.764699 11.339268 31 C 11.787761 11.184382 5.703650 13.099169 12.550649 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887871 4.129997 4.747968 4.162402 5.119905 35 H 4.569601 3.850074 4.088664 5.593008 5.005586 36 H 3.391551 3.002031 5.344938 4.173277 3.848725 37 H 4.554646 4.627865 4.298093 5.514640 5.573663 38 H 4.021841 2.914373 4.930285 5.079690 4.232788 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669602 4.803021 7.064678 4.355007 5.361150 43 H 7.567511 8.338518 2.208185 8.902133 9.583408 44 H 5.752686 4.892440 7.967900 6.315096 5.520069 45 H 9.242156 9.552518 2.738803 10.605486 10.886772 46 H 7.318891 6.606599 2.665639 8.581650 7.970618 47 H 11.238932 11.180435 4.653034 12.603896 12.554990 48 H 9.739591 8.814012 4.626657 10.975830 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046468 8.836923 0.000000 24 C 7.780525 2.537805 9.793666 0.000000 25 C 2.088642 7.682495 5.596325 7.929376 0.000000 26 C 8.848180 3.028591 11.093495 1.398904 9.072954 27 C 7.897213 3.766957 9.746095 1.398316 7.685984 28 C 9.869593 4.409652 12.195002 2.419412 9.880127 29 C 9.024053 4.948629 10.978603 2.418901 8.619008 30 C 9.952700 5.211615 12.147114 2.795073 9.676921 31 C 11.175454 6.622377 13.421370 4.229350 10.747269 32 H 4.942146 4.218150 4.817563 5.690650 6.035912 33 H 3.202000 3.834560 6.119973 4.612874 3.872318 34 H 2.647508 4.584995 5.105702 6.003149 4.137294 35 H 6.396331 4.855754 5.746916 4.889902 6.521384 36 H 6.154753 5.777783 4.339033 6.393330 6.578677 37 H 7.004300 4.627604 5.941666 5.361514 7.592477 38 H 3.701546 5.678128 5.130479 5.604612 3.168739 39 H 4.705660 7.289024 3.369156 7.430914 4.301061 40 H 4.995262 8.488573 2.159434 9.961148 6.273248 41 H 5.779854 9.434883 2.139224 9.848313 5.540069 42 H 1.080634 6.926500 5.144354 8.160125 3.147575 43 H 7.610349 1.079206 9.807582 2.942074 8.491257 44 H 3.132766 8.509974 6.183724 8.503894 1.080562 45 H 9.030784 2.733194 11.337998 2.159269 9.483291 46 H 7.265197 4.026332 8.837783 2.141366 6.942138 47 H 10.738928 5.071797 13.186821 3.402283 10.810981 48 H 9.324045 5.888747 11.129051 3.401798 8.685219 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714927 4.877254 6.800917 6.111592 6.975167 34 H 7.044295 6.433066 8.253243 7.736680 8.562636 35 H 6.212261 4.690073 7.152706 5.873123 7.011000 36 H 7.674944 6.365814 8.732604 7.602630 8.704875 37 H 6.501441 5.569677 7.601690 6.818350 7.743721 38 H 6.939703 5.223840 7.781758 6.292941 7.503831 39 H 8.818120 7.022843 9.700397 8.095763 9.382648 40 H 11.127625 10.211743 12.360974 11.540414 12.554151 41 H 11.225880 9.498066 12.158845 10.577507 11.867485 42 H 9.157734 8.441530 10.260357 9.624743 10.476410 43 H 2.919309 4.307853 4.252978 5.307684 5.288935 44 H 9.647172 8.110094 10.342886 8.920625 10.012829 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274577 0.000000 34 H 9.925546 2.612028 1.778364 0.000000 35 H 8.257588 3.057096 4.236959 4.729413 0.000000 36 H 9.988271 2.501875 4.715126 4.538872 1.774128 37 H 9.058899 2.479464 4.852994 4.875063 1.772712 38 H 8.669452 4.038252 2.590203 3.468254 3.464096 39 H 10.533636 4.296509 4.529729 4.590443 3.534870 40 H 13.915557 4.479595 6.133071 4.638600 6.465431 41 H 13.016417 5.775431 6.598262 6.122232 5.566826 42 H 11.746164 4.901639 3.585893 2.547582 6.828770 43 H 6.629023 5.152920 4.678670 5.370249 5.910135 44 H 10.984936 6.968268 4.767688 5.189341 7.121369 45 H 4.580975 6.840427 5.933998 7.074757 6.670534 46 H 4.598004 5.564140 4.373625 5.917260 3.842620 47 H 2.671442 8.952586 7.697044 9.098684 8.168304 48 H 2.673004 8.039924 6.590118 8.252910 6.095031 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807040 0.000000 39 H 3.136758 4.686483 2.431166 0.000000 40 H 4.982730 6.165459 6.055314 4.945805 0.000000 41 H 4.509616 6.275372 4.785728 2.500557 4.291370 42 H 6.422516 7.178472 4.529589 5.371311 4.634900 43 H 6.812818 5.587283 6.673648 8.349925 9.327418 44 H 7.261956 8.341004 3.693476 4.687899 7.088108 45 H 7.980191 6.702392 7.475569 9.324003 11.166247 46 H 5.540246 4.967472 4.298753 6.001550 9.453442 47 H 9.715432 8.510009 8.816633 10.758854 13.264930 48 H 7.851189 7.238153 6.366019 8.066133 11.880362 41 42 43 44 45 41 H 0.000000 42 H 6.241038 0.000000 43 H 10.479565 7.592983 0.000000 44 H 5.807356 4.162743 9.320953 0.000000 45 H 11.662264 9.216662 2.261771 10.139944 0.000000 46 H 8.478413 7.876674 4.774552 7.340707 4.286962 47 H 13.210012 11.081609 4.705397 11.281200 2.454513 48 H 10.520694 10.016844 6.327697 8.865461 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420844291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2552 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2081 121. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000257 -0.000001262 -0.000000940 2 9 0.000000164 -0.000001125 -0.000000302 3 9 -0.000000045 0.000000383 0.000000011 4 8 -0.000000141 0.000000674 0.000000231 5 7 0.000000201 -0.000000365 0.000001180 6 7 0.000000165 0.000000092 -0.000000677 7 7 -0.000000581 -0.000000130 0.000001668 8 7 -0.000000807 -0.000000700 0.000001949 9 7 -0.000000080 0.000001325 -0.000000149 10 6 -0.000000031 0.000000073 0.000000070 11 6 0.000000133 -0.000000220 -0.000000699 12 6 -0.000000021 -0.000000474 0.000000631 13 6 0.000000011 0.000000110 -0.000000017 14 6 0.000000069 0.000000447 -0.000001312 15 6 0.000000098 -0.000000656 -0.000000667 16 6 0.000000006 -0.000000497 -0.000000014 17 6 -0.000000123 0.000000772 0.000000183 18 6 0.000000123 -0.000000448 -0.000000727 19 6 0.000000162 -0.000000383 -0.000000069 20 6 -0.000000181 0.000000879 0.000000194 21 6 0.000000230 -0.000001071 0.000001895 22 6 0.000000282 -0.000001250 -0.000000926 23 6 -0.000000039 0.000000324 -0.000000063 24 6 0.000000034 -0.000000050 -0.000000553 25 6 0.000000486 0.000000381 0.000002627 26 6 0.000000110 -0.000000446 -0.000000682 27 6 -0.000000066 0.000000625 -0.000000285 28 6 0.000000088 -0.000000071 -0.000000541 29 6 -0.000000101 0.000000989 -0.000000198 30 6 0.000000009 0.000000672 -0.000000388 31 6 -0.000000355 0.000000960 -0.000000048 32 1 0.000000188 -0.000000634 -0.000000937 33 1 -0.000000002 -0.000000655 0.000000642 34 1 0.000000148 -0.000001177 0.000000408 35 1 -0.000000039 0.000000899 -0.000001084 36 1 0.000000016 0.000000667 -0.000001268 37 1 0.000000106 0.000000313 -0.000001798 38 1 -0.000000143 0.000000680 0.000000814 39 1 -0.000000200 0.000001225 0.000000293 40 1 0.000000128 -0.000000850 -0.000000246 41 1 -0.000000234 0.000001412 0.000000275 42 1 0.000000005 -0.000001438 0.000001599 43 1 0.000000307 -0.000001614 -0.000000959 44 1 -0.000000341 0.000000497 0.000002689 45 1 0.000000228 -0.000000967 -0.000000931 46 1 -0.000000092 0.000000893 -0.000000214 47 1 0.000000103 -0.000000343 -0.000000677 48 1 -0.000000234 0.000001534 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000079 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 20 36 DE= -5.91D-12 DEPred=-6.46D-12 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00136 0.00155 0.00271 0.00346 0.00482 Eigenvalues --- 0.00627 0.00988 0.01148 0.01525 0.01580 Eigenvalues --- 0.01826 0.01854 0.01966 0.02100 0.02120 Eigenvalues --- 0.02172 0.02185 0.02205 0.02212 0.02224 Eigenvalues --- 0.02228 0.02231 0.02238 0.02262 0.02274 Eigenvalues --- 0.02302 0.02310 0.02328 0.02346 0.02477 Eigenvalues --- 0.02534 0.02539 0.02910 0.03062 0.03939 Eigenvalues --- 0.04836 0.04942 0.05277 0.05477 0.05598 Eigenvalues --- 0.05685 0.05916 0.06104 0.06574 0.06637 Eigenvalues --- 0.07379 0.08251 0.08337 0.09320 0.12284 Eigenvalues --- 0.13605 0.14557 0.15301 0.15952 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16032 0.16095 0.16141 0.16639 0.16928 Eigenvalues --- 0.17954 0.19084 0.20767 0.21875 0.22019 Eigenvalues --- 0.22736 0.22819 0.23172 0.23983 0.24113 Eigenvalues --- 0.24167 0.24653 0.24693 0.25022 0.25057 Eigenvalues --- 0.25143 0.25821 0.25927 0.26861 0.27521 Eigenvalues --- 0.27752 0.28629 0.29202 0.30719 0.31357 Eigenvalues --- 0.31861 0.32664 0.33939 0.34522 0.34613 Eigenvalues --- 0.34675 0.34773 0.34849 0.34979 0.35266 Eigenvalues --- 0.35502 0.35515 0.35547 0.35624 0.35678 Eigenvalues --- 0.35721 0.35748 0.35780 0.35963 0.36185 Eigenvalues --- 0.36405 0.40491 0.42169 0.42397 0.42855 Eigenvalues --- 0.43224 0.43619 0.44720 0.45598 0.46355 Eigenvalues --- 0.46855 0.47087 0.47807 0.47920 0.48163 Eigenvalues --- 0.48758 0.49163 0.49802 0.50722 0.52481 Eigenvalues --- 0.52949 0.53396 0.55306 0.56393 0.61435 Eigenvalues --- 0.63597 0.67043 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.33144112D-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= 1.36119876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30365 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88078 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 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1.14710 -0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 -0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 -0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13956 0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99548 0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 -0.00000 0.00000 -0.00000 -0.00000 -0.97790 D53 2.17025 -0.00000 0.00000 -0.00000 -0.00000 2.17025 D54 1.12322 0.00000 0.00000 -0.00001 -0.00001 1.12321 D55 -0.97877 0.00000 0.00000 -0.00001 -0.00001 -0.97878 D56 -3.06949 0.00000 0.00000 -0.00001 -0.00001 -3.06950 D57 -1.07202 -0.00000 0.00000 -0.00001 -0.00001 -1.07203 D58 3.10918 -0.00000 0.00000 -0.00001 -0.00001 3.10917 D59 1.01846 -0.00000 0.00000 -0.00001 -0.00001 1.01845 D60 -3.11947 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D61 1.06173 -0.00000 0.00000 -0.00001 -0.00001 1.06172 D62 -1.02899 -0.00000 0.00000 -0.00001 -0.00001 -1.02900 D63 1.94739 0.00000 0.00000 -0.00002 -0.00002 1.94737 D64 -1.22154 -0.00000 0.00000 -0.00002 -0.00002 -1.22157 D65 -2.15748 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0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.872535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741711 -1.755999 2.566281 2 9 0 -3.543404 -1.064417 1.751903 3 9 0 -7.013187 -1.084997 -1.384422 4 8 0 -0.862897 0.247663 -1.285184 5 7 0 -2.102911 2.038675 0.692682 6 7 0 1.537960 -1.033542 0.245869 7 7 0 -1.813342 2.731670 -0.432787 8 7 0 -3.461772 3.752029 0.709171 9 7 0 8.616678 1.011215 -1.643936 10 6 0 -1.550183 -0.226159 -0.152405 11 6 0 -0.892468 -1.580400 0.255452 12 6 0 -1.404873 0.801815 0.992829 13 6 0 -3.031907 -0.458048 -0.478803 14 6 0 -0.804393 -2.536358 -0.938008 15 6 0 0.471530 -1.408309 0.874428 16 6 0 -3.957971 -0.864495 0.476839 17 6 0 -3.518034 -0.274805 -1.772123 18 6 0 2.642597 -0.990261 1.071792 19 6 0 -5.295652 -1.082386 0.208358 20 6 0 -4.853686 -0.481082 -2.094499 21 6 0 -3.089250 2.661976 1.353804 22 6 0 2.397846 -1.348055 2.366205 23 6 0 -5.720240 -0.881245 -1.093591 24 6 0 3.937145 -0.570121 0.504529 25 6 0 -2.655660 3.746375 -0.377816 26 6 0 5.120674 -0.636145 1.247382 27 6 0 3.989621 -0.091658 -0.808333 28 6 0 6.324548 -0.230063 0.700027 29 6 0 5.189479 0.316064 -1.365609 30 6 0 6.364521 0.249860 -0.612573 31 6 0 7.610732 0.671156 -1.184082 32 1 0 -1.541899 -2.019572 1.017029 33 1 0 -0.345691 1.026730 1.126303 34 1 0 -1.811814 0.414550 1.925241 35 1 0 -0.142166 -2.124378 -1.698777 36 1 0 -1.790155 -2.697924 -1.378294 37 1 0 -0.409378 -3.502292 -0.615977 38 1 0 -1.040484 1.204286 -1.362637 39 1 0 -2.815887 0.030330 -2.537539 40 1 0 -5.977903 -1.396797 0.987508 41 1 0 -5.224028 -0.337051 -3.102050 42 1 0 -3.493347 2.294031 2.286055 43 1 0 3.083731 -1.388940 3.198417 44 1 0 -2.683422 4.505175 -1.146624 45 1 0 5.108746 -1.015361 2.262811 46 1 0 3.073029 -0.043980 -1.382778 47 1 0 7.237132 -0.285461 1.282073 48 1 0 5.221922 0.687522 -2.383361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416300 0.000000 3 F 8.729075 4.677216 0.000000 4 O 4.628521 4.258000 6.293799 0.000000 5 N 5.099196 3.581362 6.179199 2.942332 0.000000 6 N 2.557395 5.299938 8.705321 3.122454 4.784778 7 N 5.971756 4.709168 6.520041 2.792887 1.353060 8 N 7.173318 4.928703 6.355509 4.797101 2.186859 9 N 9.348716 12.794825 15.771941 9.517040 11.019303 10 C 3.870974 2.881318 5.665676 1.407145 2.479749 11 C 2.835720 3.087566 6.355927 2.390867 3.841100 12 C 3.691339 2.938083 6.376878 2.406276 1.451609 13 C 5.019702 2.367564 4.130835 2.419274 2.910161 14 C 3.908892 4.111497 6.391781 2.806195 5.027548 15 C 1.748214 4.124066 7.824828 3.030984 4.306099 16 C 5.219919 1.355590 3.584307 3.731100 3.451990 17 C 6.257884 3.611494 3.608715 2.749515 3.664700 18 C 2.536379 6.223717 9.963741 4.401849 5.642520 19 C 6.516387 2.335214 2.342410 4.863025 4.491012 20 C 7.393020 4.105110 2.352099 4.136721 4.656643 21 C 5.972007 3.775016 6.077415 4.213053 1.341063 22 C 1.717333 5.979654 10.134296 5.148923 5.876006 23 C 7.477745 3.587339 1.340824 4.990483 4.980138 24 C 3.983456 7.599926 11.123983 5.187701 6.582058 25 C 7.105347 5.335495 6.583574 4.034638 2.089913 26 C 4.708385 8.689316 12.424108 6.557296 7.722859 27 C 4.970611 8.015456 11.062567 4.887684 6.626486 28 C 6.081074 9.958869 13.526678 7.471857 8.727503 29 C 6.287754 9.374852 12.282849 6.053296 7.770644 30 C 6.763473 10.270591 13.466279 7.258648 8.752197 31 C 8.193885 11.663917 14.730350 8.484807 9.987353 32 H 2.772097 2.336318 6.047760 3.301754 4.109660 33 H 3.316558 3.871645 7.430924 2.586448 2.073616 34 H 3.412140 2.283812 6.344824 3.351883 2.059544 35 H 4.371231 4.959751 6.956297 2.513383 5.186002 36 H 4.780924 3.942125 5.466410 3.089492 5.179008 37 H 3.808059 4.623008 7.074187 3.836103 5.939947 38 H 5.232198 4.594777 6.396442 0.976045 2.459531 39 H 6.472747 4.486319 4.493435 2.330193 3.869898 40 H 6.911929 2.573240 2.606738 5.833752 5.186999 41 H 8.350654 5.187910 2.590513 4.760500 5.457603 42 H 5.866599 3.401029 6.105694 4.884736 2.130107 43 H 2.453444 6.790923 11.092455 6.193304 6.702874 44 H 8.044843 6.337301 7.074845 4.632485 3.131080 45 H 4.439779 8.667360 12.658927 7.060029 7.987518 46 H 4.895009 7.392205 10.139797 3.947922 5.952759 47 H 6.782490 10.818848 14.519678 8.513842 9.642894 48 H 7.109293 9.848890 12.403129 6.198749 8.058588 6 7 8 9 10 6 N 0.000000 7 N 5.086120 0.000000 8 N 6.936400 2.250005 0.000000 9 N 7.606618 10.640121 12.607066 0.000000 10 C 3.216693 2.982720 4.496939 10.349919 0.000000 11 C 2.491209 4.462693 5.936496 10.037330 1.559777 12 C 3.547780 2.433838 3.607639 10.364741 1.545770 13 C 4.662620 3.414868 4.395545 11.798551 1.534867 14 C 3.024341 5.387518 7.022726 10.091590 2.551548 15 C 1.293371 4.906005 6.490552 8.862262 2.557184 16 C 5.503379 4.284770 4.648923 12.889444 2.569215 17 C 5.496457 3.706573 4.730262 12.203340 2.549174 18 C 1.379944 5.997660 7.738483 6.860811 4.434176 19 C 6.833889 5.204284 5.194757 14.190386 3.858991 20 C 6.829031 4.725120 5.264715 13.560260 3.840553 21 C 6.024570 2.196521 1.320053 12.195909 3.602599 22 C 2.309578 6.497124 7.943031 7.766676 4.815494 23 C 7.382331 5.362244 5.460573 14.471748 4.324852 24 C 2.457184 6.696901 8.571279 5.386516 5.537205 25 C 6.389291 1.319905 1.353287 11.668323 4.129639 26 C 3.741230 7.889596 9.654228 4.826547 6.828457 27 C 2.830041 6.464255 8.520564 4.829515 5.580122 28 C 4.874758 8.733865 10.565472 3.505537 7.920735 29 C 4.213299 7.466245 9.537017 3.508047 6.869418 30 C 5.067518 8.548049 10.515142 2.591444 7.942347 31 C 6.467559 9.675915 11.648027 1.157166 9.262391 32 H 3.324525 4.974932 6.090325 10.929917 2.141022 33 H 2.927119 2.737076 4.160674 9.380753 2.157690 34 H 4.017243 3.305955 3.916625 11.038499 2.189879 35 H 2.791844 5.289307 7.165903 9.303348 2.824361 36 H 4.060100 5.511352 6.982385 11.051264 2.769478 37 H 3.260312 6.392727 7.981122 10.143872 3.499912 38 H 3.774060 1.948033 4.079953 9.663187 1.941810 39 H 5.275904 3.568237 4.980897 11.509309 2.712315 40 H 7.561096 6.033659 5.737491 15.024141 4.719587 41 H 7.577476 5.307993 5.861017 13.982455 4.712731 42 H 6.367822 3.225841 2.147864 12.796217 4.009157 43 H 3.351605 7.358424 8.687319 7.734508 5.835514 44 H 7.101864 2.100457 2.148728 11.838384 4.965704 45 H 4.101085 8.319964 9.929531 5.628078 7.127233 46 H 2.447072 5.699415 7.841527 5.649220 4.787598 47 H 5.840712 9.693034 11.449720 3.485117 8.903828 48 H 4.842158 7.581440 9.713985 3.489397 7.188420 11 12 13 14 15 11 C 0.000000 12 C 2.545826 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531652 3.902833 3.080919 0.000000 15 C 1.507726 2.901647 3.874056 2.487046 0.000000 16 C 3.155763 3.092111 1.391418 3.839528 4.480435 17 C 3.565001 3.642735 1.393763 3.629630 4.919927 18 C 3.675781 4.427164 5.906572 4.279188 2.219741 19 C 4.431508 4.393605 2.446738 4.857942 5.814659 20 C 4.735189 4.803304 2.435135 4.685980 6.167026 21 C 4.902039 2.535277 3.618879 6.123370 5.429197 22 C 3.916048 4.579168 6.194224 4.752286 2.437154 23 C 5.061237 5.080180 2.790016 5.189331 6.518352 24 C 4.940431 5.536948 7.038976 5.331902 3.584671 25 C 5.646628 3.480455 4.222432 6.573716 6.157776 26 C 6.167125 6.686949 8.335228 6.594935 4.727565 27 C 5.213711 5.756999 7.038799 5.382931 4.116093 28 C 7.355704 7.803490 9.433180 7.669678 5.972981 29 C 6.573773 7.020232 8.305231 6.651741 5.500024 30 C 7.534401 7.952700 9.424006 7.698197 6.299844 31 C 8.913258 9.275620 10.725591 9.009052 7.715558 32 H 1.092992 2.824816 2.626023 2.152476 2.108998 33 H 2.802583 1.090994 3.463623 4.143354 2.580835 34 H 2.759206 1.088562 2.833634 4.233314 3.104945 35 H 2.162840 4.171544 3.551845 1.089514 2.740577 36 H 2.173436 4.244860 2.714420 1.091642 3.442830 37 H 2.164817 4.701553 4.020435 1.092139 2.716997 38 H 3.224065 2.417225 2.740490 3.772064 3.757166 39 H 3.754302 3.879387 2.126869 3.632147 4.951597 40 H 5.141135 5.074104 3.422018 5.636614 6.450435 41 H 5.619710 5.714105 3.420739 5.390103 7.028468 42 H 5.089120 2.874173 3.928270 6.399822 5.605379 43 H 4.950541 5.459999 7.196495 5.791725 3.496411 44 H 6.496734 4.463947 5.020061 7.290916 7.000548 45 H 6.353214 6.880568 8.607978 6.893757 4.856520 46 H 4.557362 5.139112 6.185376 4.630785 3.704614 47 H 8.295856 8.714934 10.420348 8.640684 6.870250 48 H 7.035096 7.438154 8.547829 6.985623 6.129594 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.628521 6.822983 0.000000 19 C 1.381647 2.781082 7.985600 0.000000 20 C 2.749743 1.389404 8.153461 2.420755 0.000000 21 C 3.736274 4.310448 6.802385 4.494497 4.988271 22 C 6.648304 7.298990 1.365074 7.994798 8.557701 23 C 2.360534 2.382832 8.639318 1.384126 1.383063 24 C 7.900650 7.800644 1.474503 9.251738 9.167420 25 C 4.866885 4.342542 7.253180 5.534445 5.064555 26 C 9.114147 9.158343 2.509402 10.477526 10.520460 27 C 8.087841 7.571480 2.481296 9.393162 8.944828 28 C 10.304490 10.148396 3.777946 11.661785 11.524986 29 C 9.405539 8.736999 3.759523 10.694438 10.101083 30 C 10.439466 9.964171 4.269391 11.764711 11.339248 31 C 11.787781 11.184367 5.703651 13.099181 12.550627 32 H 2.731925 3.837797 4.309581 3.952585 4.797551 33 H 4.128814 4.489835 3.605703 5.458305 5.741871 34 H 2.887874 4.130000 4.748015 4.162407 5.119908 35 H 4.569571 3.850037 4.088665 5.592972 5.005541 36 H 3.391519 3.002027 5.344934 4.173240 3.848709 37 H 4.554638 4.627859 4.298072 5.514630 5.573653 38 H 4.021847 2.914385 4.930270 5.079699 4.232800 39 H 3.345375 1.082579 6.622985 3.863589 2.147196 40 H 2.150408 3.863339 8.630493 1.082310 3.406048 41 H 3.832693 2.164023 8.929246 3.394032 1.083077 42 H 3.669527 4.802952 7.064759 4.354919 5.361067 43 H 7.567536 8.338517 2.208184 8.902162 9.583410 44 H 5.752692 4.892447 7.967914 6.315106 5.520079 45 H 9.242176 9.552510 2.738804 10.605506 10.886765 46 H 7.318906 6.606586 2.665639 8.581656 7.970597 47 H 11.238951 11.180421 4.653033 12.603913 12.554975 48 H 9.739607 8.813995 4.626657 10.975835 10.147264 21 22 23 24 25 21 C 0.000000 22 C 6.871210 0.000000 23 C 5.046411 8.836935 0.000000 24 C 7.780613 2.537806 9.793665 0.000000 25 C 2.088642 7.682500 5.596324 7.929423 0.000000 26 C 8.848265 3.028593 11.093496 1.398904 9.072989 27 C 7.897326 3.766959 9.746088 1.398316 7.686066 28 C 9.869697 4.409654 12.195000 2.419412 9.880180 29 C 9.024182 4.948631 10.978593 2.418901 8.619105 30 C 9.952825 5.211618 12.147107 2.795074 9.677003 31 C 11.175592 6.622381 13.421362 4.229352 10.747365 32 H 4.942125 4.218151 4.817576 5.690648 6.035909 33 H 3.202015 3.834574 6.119973 4.612940 3.872312 34 H 2.647510 4.585026 5.105705 6.003209 4.137294 35 H 6.396307 4.855761 5.746873 4.889892 6.521376 36 H 6.154716 5.777782 4.339003 6.393319 6.578681 37 H 7.004281 4.627598 5.941654 5.361476 7.592475 38 H 3.701534 5.678100 5.130491 5.604606 3.168736 39 H 4.705618 7.289010 3.369157 7.430892 4.301055 40 H 4.995211 8.488602 2.159434 9.961166 6.273247 41 H 5.779798 9.434877 2.139224 9.848290 5.540066 42 H 1.080635 6.926570 5.144263 8.160234 3.147575 43 H 7.610402 1.079206 9.807599 2.942076 8.491261 44 H 3.132765 8.509968 6.183736 8.503930 1.080562 45 H 9.030849 2.733195 11.338005 2.159269 9.483303 46 H 7.265312 4.026333 8.837772 2.141366 6.942234 47 H 10.739027 5.071799 13.186820 3.402282 10.811026 48 H 9.324187 5.888749 11.129036 3.401798 8.685339 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783198 0.000000 29 C 2.781935 1.384360 2.419399 0.000000 30 C 2.406573 2.407302 1.398156 1.397201 0.000000 31 C 3.717720 3.719612 2.452821 2.453877 1.434279 32 H 6.808584 6.135675 8.073650 7.512896 8.385547 33 H 5.714977 4.877350 6.800981 6.111692 6.975254 34 H 7.044348 6.433142 8.253306 7.736762 8.562714 35 H 6.212260 4.690043 7.152697 5.873090 7.010978 36 H 7.674937 6.365790 8.732591 7.602602 8.704854 37 H 6.501415 5.569616 7.601652 6.818284 7.743666 38 H 6.939687 5.223857 7.781750 6.292963 7.503840 39 H 8.818096 7.022818 9.700371 8.095736 9.382621 40 H 11.127648 10.211757 12.360996 11.540428 12.554169 41 H 11.225858 9.498036 12.158818 10.577472 11.867452 42 H 9.157846 8.441657 10.260488 9.624888 10.476557 43 H 2.919310 4.307856 4.252981 5.307688 5.288940 44 H 9.647194 8.110167 10.342926 8.920715 10.012901 45 H 1.083994 3.396703 2.130062 3.865830 3.383132 46 H 3.385447 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400726 2.153532 48 H 3.865830 2.146253 3.400739 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790585 0.000000 33 H 8.292707 3.274569 0.000000 34 H 9.925628 2.612020 1.778364 0.000000 35 H 8.257563 3.057097 4.236978 4.729417 0.000000 36 H 9.988247 2.501872 4.715137 4.538866 1.774128 37 H 9.058840 2.479470 4.853003 4.875066 1.772711 38 H 8.669466 4.038252 2.590190 3.468251 3.464097 39 H 10.533608 4.296521 4.529726 4.590445 3.534837 40 H 13.915575 4.479604 6.133071 4.638602 6.465395 41 H 13.016380 5.775445 6.598260 6.122235 5.566780 42 H 11.746325 4.901607 3.585919 2.547585 6.828737 43 H 6.629029 5.152921 4.678681 5.370281 5.910142 44 H 10.985022 6.968270 4.767679 5.189341 7.121365 45 H 4.580976 6.840430 5.934027 7.074796 6.670545 46 H 4.598005 5.564134 4.373735 5.917341 3.842576 47 H 2.671444 8.952585 7.697099 9.098742 8.168300 48 H 2.673004 8.039918 6.590230 8.253000 6.094988 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973599 4.807044 0.000000 39 H 3.136772 4.686481 2.431178 0.000000 40 H 4.982688 6.165447 6.055322 4.945805 0.000000 41 H 4.509606 6.275362 4.785741 2.500557 4.291371 42 H 6.422455 7.178442 4.529574 5.371253 4.634809 43 H 6.812817 5.587278 6.673618 8.349911 9.327454 44 H 7.261971 8.341007 3.693477 4.687903 7.088117 45 H 7.980194 6.702384 7.475542 9.323982 11.166274 46 H 5.540216 4.967401 4.298786 6.001527 9.453451 47 H 9.715423 8.509978 8.816619 10.758827 13.264954 48 H 7.851154 7.238075 6.366055 8.066105 11.880372 41 42 43 44 45 41 H 0.000000 42 H 6.240955 0.000000 43 H 10.479562 7.593065 0.000000 44 H 5.807368 4.162743 9.320945 0.000000 45 H 11.662249 9.216758 2.261770 10.139943 0.000000 46 H 8.478381 7.876797 4.774555 7.340797 4.286962 47 H 13.209985 11.081740 4.705399 11.281230 2.454512 48 H 10.520653 10.016998 6.327701 8.865577 4.949700 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748653 0.0628841 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8412928557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2415 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000405 -0.000001519 -0.000001310 2 9 0.000000063 -0.000001032 -0.000000732 3 9 0.000000165 0.000000399 0.000000177 4 8 0.000000002 0.000000606 -0.000000035 5 7 -0.000000251 -0.000001010 0.000001593 6 7 0.000001098 0.000000334 -0.000001450 7 7 0.000000526 0.000000396 0.000001284 8 7 0.000000263 0.000000106 0.000002440 9 7 0.000000381 0.000001535 -0.000000347 10 6 0.000000003 0.000000007 -0.000000078 11 6 -0.000000188 -0.000000069 -0.000000335 12 6 -0.000000101 -0.000000663 0.000000925 13 6 0.000000013 0.000000363 -0.000000583 14 6 0.000000314 0.000000232 -0.000001553 15 6 -0.000000258 -0.000000839 0.000000360 16 6 -0.000000744 -0.000000850 0.000000790 17 6 0.000000047 0.000000737 0.000000482 18 6 -0.000000848 -0.000000942 -0.000001271 19 6 0.000001290 -0.000000329 0.000000793 20 6 -0.000000300 0.000000902 0.000000318 21 6 0.000000136 -0.000001409 0.000001992 22 6 0.000000338 -0.000000938 -0.000000321 23 6 -0.000000514 0.000000456 -0.000001117 24 6 0.000000040 0.000000126 -0.000000625 25 6 -0.000001515 0.000000170 0.000002326 26 6 0.000000588 -0.000000671 -0.000000198 27 6 -0.000000077 0.000000782 -0.000000686 28 6 0.000000423 -0.000000196 -0.000000020 29 6 -0.000000131 0.000001089 -0.000000362 30 6 0.000000036 0.000000828 -0.000000807 31 6 -0.000001189 0.000000618 0.000000423 32 1 0.000000261 -0.000000478 -0.000001173 33 1 -0.000000018 -0.000000623 0.000000741 34 1 0.000000178 -0.000001272 0.000000277 35 1 -0.000000055 0.000000912 -0.000001107 36 1 0.000000126 0.000000730 -0.000001167 37 1 -0.000000004 0.000000440 -0.000001685 38 1 -0.000000257 0.000000661 0.000000857 39 1 -0.000000189 0.000001175 0.000000290 40 1 -0.000000079 -0.000000895 -0.000000339 41 1 -0.000000315 0.000001421 0.000000205 42 1 0.000000240 -0.000001301 0.000001358 43 1 0.000000228 -0.000001541 -0.000000938 44 1 -0.000000079 0.000000344 0.000002580 45 1 0.000000199 -0.000000879 -0.000001174 46 1 -0.000000019 0.000000883 -0.000000119 47 1 0.000000068 -0.000000334 -0.000000731 48 1 -0.000000300 0.000001537 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001009 RMS 0.000000196 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= 7.73D-11 DEPred=-3.87D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00147 0.00248 0.00312 0.00365 0.00527 Eigenvalues --- 0.00600 0.00983 0.01174 0.01513 0.01567 Eigenvalues --- 0.01816 0.01855 0.01951 0.02097 0.02120 Eigenvalues --- 0.02172 0.02186 0.02202 0.02208 0.02220 Eigenvalues --- 0.02226 0.02230 0.02237 0.02262 0.02275 Eigenvalues --- 0.02301 0.02310 0.02331 0.02339 0.02478 Eigenvalues --- 0.02534 0.02538 0.02916 0.03302 0.03945 Eigenvalues --- 0.04721 0.04911 0.05224 0.05474 0.05599 Eigenvalues --- 0.05689 0.05852 0.06031 0.06548 0.06636 Eigenvalues --- 0.07310 0.08255 0.08335 0.09387 0.12211 Eigenvalues --- 0.13994 0.14229 0.15029 0.15959 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16045 0.16095 0.16152 0.16638 0.16912 Eigenvalues --- 0.17886 0.18938 0.20763 0.21952 0.22103 Eigenvalues --- 0.22679 0.22863 0.23056 0.23945 0.24081 Eigenvalues --- 0.24232 0.24603 0.24791 0.24999 0.25050 Eigenvalues --- 0.25195 0.25832 0.25947 0.26856 0.27402 Eigenvalues --- 0.27588 0.28628 0.29239 0.30622 0.31349 Eigenvalues --- 0.31886 0.32579 0.33874 0.34573 0.34636 Eigenvalues --- 0.34658 0.34757 0.34846 0.34988 0.35227 Eigenvalues --- 0.35489 0.35514 0.35538 0.35622 0.35666 Eigenvalues --- 0.35722 0.35738 0.35779 0.36005 0.36182 Eigenvalues --- 0.36457 0.40622 0.42175 0.42380 0.42861 Eigenvalues --- 0.43122 0.43527 0.44876 0.45723 0.46441 Eigenvalues --- 0.46786 0.47102 0.47829 0.47977 0.48175 Eigenvalues --- 0.48775 0.48938 0.49860 0.50760 0.52250 Eigenvalues --- 0.52940 0.53244 0.55263 0.56459 0.61539 Eigenvalues --- 0.63817 0.66915 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.12083191D-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: 0.38312 0.61688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 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0.00000 0.00367 D25 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D26 0.00752 0.00000 0.00000 -0.00000 -0.00000 0.00752 D27 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 -0.00001 0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90064 0.00000 0.00001 -0.00000 0.00001 -0.90063 D31 1.26408 0.00000 0.00001 -0.00000 0.00001 1.26409 D32 -2.97026 0.00000 0.00001 -0.00000 0.00001 -2.97025 D33 -2.96998 0.00000 0.00001 -0.00000 0.00001 -2.96997 D34 -0.80526 0.00000 0.00001 -0.00000 0.00001 -0.80525 D35 1.24359 0.00000 0.00001 -0.00000 0.00001 1.24360 D36 1.19268 0.00000 0.00001 -0.00000 0.00001 1.19270 D37 -2.92578 0.00000 0.00001 -0.00000 0.00001 -2.92577 D38 -0.87693 0.00000 0.00001 -0.00000 0.00001 -0.87692 D39 1.17505 -0.00000 -0.00000 -0.00000 -0.00000 1.17505 D40 -0.91070 0.00000 -0.00000 -0.00000 -0.00000 -0.91070 D41 -3.01251 0.00000 -0.00000 -0.00000 -0.00000 -3.01252 D42 -3.05806 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 0.00000 -0.00000 0.00000 -3.13510 D102 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 -0.00000 -0.00000 0.00000 -0.00000 3.13609 D106 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13060 0.00000 -0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.658245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741707 -1.756046 2.566267 2 9 0 -3.543392 -1.064402 1.751913 3 9 0 -7.013206 -1.084975 -1.384377 4 8 0 -0.862902 0.247629 -1.285212 5 7 0 -2.102878 2.038672 0.692653 6 7 0 1.537951 -1.033553 0.245864 7 7 0 -1.813323 2.731647 -0.432833 8 7 0 -3.461704 3.752053 0.709154 9 7 0 8.616655 1.011296 -1.643894 10 6 0 -1.550182 -0.226176 -0.152422 11 6 0 -0.892475 -1.580419 0.255444 12 6 0 -1.404852 0.801805 0.992803 13 6 0 -3.031912 -0.458055 -0.478802 14 6 0 -0.804404 -2.536385 -0.938010 15 6 0 0.471524 -1.408334 0.874421 16 6 0 -3.957970 -0.864486 0.476852 17 6 0 -3.518049 -0.274819 -1.772119 18 6 0 2.642588 -0.990279 1.071788 19 6 0 -5.295654 -1.082367 0.208386 20 6 0 -4.853707 -0.481086 -2.094482 21 6 0 -3.089186 2.662001 1.353792 22 6 0 2.397839 -1.348090 2.366198 23 6 0 -5.720254 -0.881232 -1.093562 24 6 0 3.937133 -0.570120 0.504534 25 6 0 -2.655622 3.746368 -0.377853 26 6 0 5.120666 -0.636169 1.247381 27 6 0 3.989604 -0.091614 -0.808313 28 6 0 6.324538 -0.230067 0.700034 29 6 0 5.189459 0.316129 -1.365580 30 6 0 6.364503 0.249901 -0.612549 31 6 0 7.610711 0.671219 -1.184048 32 1 0 -1.541910 -2.019582 1.017022 33 1 0 -0.345667 1.026708 1.126270 34 1 0 -1.811791 0.414550 1.925219 35 1 0 -0.142164 -2.124420 -1.698776 36 1 0 -1.790165 -2.697938 -1.378303 37 1 0 -0.409408 -3.502323 -0.615968 38 1 0 -1.040485 1.204252 -1.362672 39 1 0 -2.815906 0.030302 -2.537544 40 1 0 -5.977903 -1.396767 0.987542 41 1 0 -5.224057 -0.337059 -3.102030 42 1 0 -3.493266 2.294077 2.286059 43 1 0 3.083724 -1.388980 3.198409 44 1 0 -2.683386 4.505157 -1.146673 45 1 0 5.108742 -1.015420 2.262796 46 1 0 3.073010 -0.043919 -1.382752 47 1 0 7.237125 -0.285483 1.282074 48 1 0 5.221898 0.687620 -2.383320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416290 0.000000 3 F 8.729066 4.677216 0.000000 4 O 4.628539 4.258001 6.293799 0.000000 5 N 5.099213 3.581366 6.179202 2.942332 0.000000 6 N 2.557395 5.299923 8.705322 3.122454 4.784749 7 N 5.971781 4.709165 6.520032 2.792883 1.353061 8 N 7.173332 4.928718 6.355540 4.797109 2.186860 9 N 9.348713 12.794794 15.771945 9.517029 11.019226 10 C 3.870985 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355928 2.390869 3.841099 12 C 3.691356 2.938083 6.376877 2.406277 1.451609 13 C 5.019704 2.367564 4.130835 2.419274 2.910164 14 C 3.908881 4.111505 6.391796 2.806191 5.027548 15 C 1.748212 4.124055 7.824826 3.030993 4.306093 16 C 5.219914 1.355589 3.584306 3.731101 3.451994 17 C 6.257887 3.611493 3.608715 2.749515 3.664703 18 C 2.536379 6.223697 9.963738 4.401855 5.642493 19 C 6.516378 2.335213 2.342410 4.863025 4.491015 20 C 7.393021 4.105110 2.352099 4.136721 4.656646 21 C 5.972016 3.775034 6.077444 4.213060 1.341063 22 C 1.717333 5.979637 10.134289 5.148936 5.875999 23 C 7.477739 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599903 11.123983 5.187701 6.582015 25 C 7.105368 5.335499 6.583579 4.034640 2.089913 26 C 4.708383 8.689295 12.424107 6.557303 7.722829 27 C 4.970610 8.015429 11.062570 4.887672 6.626413 28 C 6.081072 9.958845 13.526679 7.471860 8.727460 29 C 6.287752 9.374823 12.282853 6.053282 7.770563 30 C 6.763471 10.270563 13.466281 7.258641 8.752131 31 C 8.193882 11.663887 14.730353 8.484797 9.987279 32 H 2.772096 2.336314 6.047751 3.301753 4.109662 33 H 3.316579 3.871643 7.430924 2.586453 2.073616 34 H 3.412152 2.283808 6.344818 3.351883 2.059544 35 H 4.371215 4.959762 6.956329 2.513387 5.186006 36 H 4.780917 3.942143 5.466429 3.089473 5.179007 37 H 3.808041 4.623005 7.074190 3.836103 5.939946 38 H 5.232221 4.594777 6.396439 0.976045 2.459531 39 H 6.472754 4.486318 4.493435 2.330192 3.869901 40 H 6.911918 2.573242 2.606734 5.833754 5.187005 41 H 8.350656 5.187911 2.590514 4.760500 5.457607 42 H 5.866601 3.401060 6.105741 4.884745 2.130107 43 H 2.453444 6.790903 11.092445 6.193319 6.702869 44 H 8.044865 6.337302 7.074845 4.632483 3.131079 45 H 4.439776 8.667342 12.658922 7.060041 7.987508 46 H 4.895008 7.392177 10.139800 3.947900 5.952671 47 H 6.782489 10.818826 14.519679 8.513847 9.642860 48 H 7.109292 9.848860 12.403135 6.198728 8.058492 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936369 2.250005 0.000000 9 N 7.606618 10.640052 12.606956 0.000000 10 C 3.216684 2.982715 4.496948 10.349898 0.000000 11 C 2.491210 4.462689 5.936501 10.037331 1.559778 12 C 3.547752 2.433839 3.607639 10.364683 1.545770 13 C 4.662616 3.414861 4.395563 11.798540 1.534867 14 C 3.024350 5.387512 7.022738 10.091613 2.551549 15 C 1.293372 4.906005 6.490546 8.862261 2.557185 16 C 5.503371 4.284765 4.648944 12.889427 2.569216 17 C 5.496460 3.706564 4.730285 12.203342 2.549174 18 C 1.379944 5.997646 7.738449 6.860809 4.434170 19 C 6.833883 5.204276 5.194782 14.190374 3.858991 20 C 6.829036 4.725110 5.264742 13.560268 3.840554 21 C 6.024535 2.196521 1.320054 12.195805 3.602608 22 C 2.309579 6.497131 7.943016 7.766672 4.815497 23 C 7.382331 5.362235 5.460602 14.471748 4.324852 24 C 2.457184 6.696870 8.571222 5.386514 5.537194 25 C 6.389266 1.319905 1.353287 11.668235 4.129640 26 C 3.741229 7.889582 9.654183 4.826546 6.828452 27 C 2.830043 6.464190 8.520474 4.829514 5.580101 28 C 4.874758 8.733837 10.565410 3.505536 7.920726 29 C 4.213300 7.466170 9.536913 3.508046 6.869396 30 C 5.067517 8.547994 10.515052 2.591443 7.942330 31 C 6.467558 9.675852 11.647924 1.157166 9.262372 32 H 3.324527 4.974929 6.090333 10.929919 2.141021 33 H 2.927082 2.737084 4.160670 9.380685 2.157690 34 H 4.017214 3.305957 3.916625 11.038440 2.189877 35 H 2.791846 5.289307 7.165920 9.303367 2.824368 36 H 4.060105 5.511337 6.982399 11.051282 2.769473 37 H 3.260336 6.392722 7.981130 10.143924 3.499911 38 H 3.774055 1.948028 4.079958 9.663160 1.941808 39 H 5.275910 3.568228 4.980918 11.509319 2.712314 40 H 7.561090 6.033655 5.737518 15.024126 4.719589 41 H 7.577484 5.307982 5.861045 13.982472 4.712732 42 H 6.367783 3.225841 2.147864 12.796103 4.009170 43 H 3.351606 7.358434 8.687304 7.734503 5.835517 44 H 7.101842 2.100456 2.148729 11.838294 4.965703 45 H 4.101083 8.319970 9.929508 5.628077 7.127232 46 H 2.447074 5.699329 7.841425 5.649219 4.787570 47 H 5.840712 9.693017 11.449666 3.485115 8.903822 48 H 4.842160 7.581344 9.713860 3.489397 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080928 0.000000 15 C 1.507727 2.901640 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839540 4.480430 17 C 3.565002 3.642735 1.393762 3.629640 4.919931 18 C 3.675779 4.427140 5.906568 4.279192 2.219739 19 C 4.431507 4.393604 2.446737 4.857955 5.814654 20 C 4.735191 4.803305 2.435136 4.685994 6.167029 21 C 4.902044 2.535276 3.618900 6.123382 5.429188 22 C 3.916048 4.579162 6.194222 4.752283 2.437154 23 C 5.061238 5.080180 2.790016 5.189346 6.518352 24 C 4.940432 5.536912 7.038970 5.331914 3.584672 25 C 5.646629 3.480456 4.222436 6.573719 6.157775 26 C 6.167124 6.686925 8.335224 6.594938 4.727564 27 C 5.213714 5.756941 7.038789 5.382958 4.116095 28 C 7.355704 7.803456 9.433175 7.669687 5.972981 29 C 6.573776 7.020170 8.305220 6.651770 5.500026 30 C 7.534403 7.952649 9.423997 7.698217 6.299844 31 C 8.913259 9.275565 10.725580 9.009074 7.715558 32 H 1.092992 2.824818 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143347 2.580825 34 H 2.759202 1.088562 2.833630 4.233312 3.104933 35 H 2.162840 4.171543 3.551866 1.089514 2.740572 36 H 2.173435 4.244857 2.714426 1.091641 3.442830 37 H 2.164816 4.701550 4.020436 1.092139 2.717001 38 H 3.224065 2.417227 2.740487 3.772060 3.757175 39 H 3.754303 3.879387 2.126868 3.632153 4.951603 40 H 5.141136 5.074106 3.422019 5.636628 6.450430 41 H 5.619713 5.714105 3.420740 5.390116 7.028473 42 H 5.089129 2.874172 3.928300 6.399841 5.605366 43 H 4.950541 5.459996 7.196493 5.791722 3.496410 44 H 6.496732 4.463947 5.020060 7.290915 7.000547 45 H 6.353211 6.880559 8.607976 6.893749 4.856517 46 H 4.557366 5.139042 6.185362 4.630823 3.704617 47 H 8.295856 8.714908 10.420344 8.640689 6.870250 48 H 7.035100 7.438081 8.547815 6.985660 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628510 6.822986 0.000000 19 C 1.381645 2.781082 7.985589 0.000000 20 C 2.749745 1.389405 8.153464 2.420755 0.000000 21 C 3.736298 4.310471 6.802346 4.494524 4.988298 22 C 6.648294 7.298994 1.365074 7.994786 8.557703 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900638 7.800647 1.474503 9.251728 9.167425 25 C 4.866890 4.342546 7.253159 5.534450 5.064559 26 C 9.114137 9.158349 2.509402 10.477516 10.520466 27 C 8.087826 7.571482 2.481296 9.393151 8.944834 28 C 10.304478 10.148401 3.777946 11.661775 11.524994 29 C 9.405523 8.737001 3.759523 10.694426 10.101090 30 C 10.439450 9.964174 4.269390 11.764699 11.339255 31 C 11.787764 11.184369 5.703650 13.099168 12.550634 32 H 2.731918 3.837790 4.309580 3.952577 4.797543 33 H 4.128813 4.489837 3.605672 5.458304 5.741873 34 H 2.887869 4.129995 4.747987 4.162401 5.119903 35 H 4.569592 3.850065 4.088660 5.592996 5.005573 36 H 3.391537 3.002029 5.344936 4.173261 3.848718 37 H 4.554639 4.627863 4.298089 5.514631 5.573658 38 H 4.021846 2.914382 4.930273 5.079696 4.232797 39 H 3.345376 1.082579 6.622992 3.863588 2.147196 40 H 2.150408 3.863338 8.630481 1.082310 3.406047 41 H 3.832695 2.164024 8.929253 3.394033 1.083077 42 H 3.669564 4.802984 7.064712 4.354963 5.361107 43 H 7.567524 8.338520 2.208185 8.902148 9.583411 44 H 5.752693 4.892446 7.967897 6.315105 5.520078 45 H 9.242166 9.552515 2.738804 10.605495 10.886770 46 H 7.318889 6.606585 2.665639 8.581645 7.970602 47 H 11.238940 11.180428 4.653034 12.603903 12.554983 48 H 9.739590 8.813996 4.626657 10.975823 10.147271 21 22 23 24 25 21 C 0.000000 22 C 6.871190 0.000000 23 C 5.046440 8.836930 0.000000 24 C 7.780554 2.537805 9.793663 0.000000 25 C 2.088642 7.682499 5.596329 7.929382 0.000000 26 C 8.848216 3.028592 11.093495 1.398905 9.072964 27 C 7.897238 3.766957 9.746087 1.398316 7.685989 28 C 9.869633 4.409653 12.194999 2.419412 9.880139 29 C 9.024083 4.948629 10.978593 2.418901 8.619016 30 C 9.952737 5.211615 12.147107 2.795073 9.676932 31 C 11.175493 6.622377 13.421361 4.229350 10.747283 32 H 4.942135 4.218151 4.817568 5.690650 6.035910 33 H 3.202007 3.834569 6.119973 4.612894 3.872316 34 H 2.647509 4.585014 5.105700 6.003170 4.137295 35 H 6.396322 4.855751 5.746902 4.889897 6.521385 36 H 6.154733 5.777781 4.339020 6.393327 6.578677 37 H 7.004289 4.627599 5.941658 5.361508 7.592477 38 H 3.701538 5.678115 5.130487 5.604600 3.168736 39 H 4.705637 7.289019 3.369156 7.430901 4.301059 40 H 4.995240 8.488588 2.159434 9.961154 6.273253 41 H 5.779825 9.434882 2.139223 9.848301 5.540070 42 H 1.080634 6.926538 5.144308 8.160165 3.147575 43 H 7.610380 1.079206 9.807592 2.942074 8.491263 44 H 3.132766 8.509972 6.183735 8.503893 1.080562 45 H 9.030821 2.733194 11.338002 2.159269 9.483301 46 H 7.265214 4.026331 8.837772 2.141366 6.942140 47 H 10.738971 5.071798 13.186820 3.402283 10.810995 48 H 9.324072 5.888747 11.129037 3.401798 8.685226 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714948 4.877277 6.800940 6.111616 6.975192 34 H 7.044320 6.433085 8.253269 7.736701 8.562661 35 H 6.212255 4.690067 7.152699 5.873117 7.010992 36 H 7.674939 6.365810 8.732598 7.602624 8.704869 37 H 6.501433 5.569672 7.601681 6.818343 7.743712 38 H 6.939691 5.223828 7.781747 6.292930 7.503821 39 H 8.818108 7.022825 9.700383 8.095744 9.382630 40 H 11.127636 10.211745 12.360983 11.540415 12.554155 41 H 11.225869 9.498049 12.158831 10.577487 11.867467 42 H 9.157785 8.441564 10.260412 9.624784 10.476459 43 H 2.919310 4.307853 4.252979 5.307684 5.288936 44 H 9.647173 8.110092 10.342889 8.920626 10.012831 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146252 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292641 3.274571 0.000000 34 H 9.925571 2.612021 1.778364 0.000000 35 H 8.257579 3.057096 4.236969 4.729415 0.000000 36 H 9.988264 2.501875 4.715129 4.538866 1.774128 37 H 9.058889 2.479464 4.852997 4.875060 1.772712 38 H 8.669442 4.038251 2.590198 3.468252 3.464102 39 H 10.533617 4.296514 4.529728 4.590442 3.534863 40 H 13.915560 4.479599 6.133071 4.638599 6.465419 41 H 13.016396 5.775438 6.598262 6.122231 5.566814 42 H 11.746217 4.901622 3.585905 2.547584 6.828756 43 H 6.629024 5.152921 4.678679 5.370270 5.910131 44 H 10.984940 6.968268 4.767683 5.189341 7.121371 45 H 4.580975 6.840428 5.934017 7.074782 6.670528 46 H 4.598004 5.564139 4.373646 5.917275 3.842616 47 H 2.671442 8.952586 7.697067 9.098712 8.168296 48 H 2.673004 8.039923 6.590143 8.252930 6.095025 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973581 4.807044 0.000000 39 H 3.136762 4.686483 2.431173 0.000000 40 H 4.982712 6.165448 6.055320 4.945805 0.000000 41 H 4.509612 6.275368 4.785737 2.500558 4.291370 42 H 6.422485 7.178454 4.529580 5.371280 4.634857 43 H 6.812815 5.587277 6.673636 8.349920 9.327437 44 H 7.261961 8.341005 3.693475 4.687901 7.088119 45 H 7.980186 6.702384 7.475557 9.323993 11.166261 46 H 5.540244 4.967469 4.298741 6.001532 9.453439 47 H 9.715425 8.509999 8.816621 10.758840 13.264941 48 H 7.851184 7.238147 6.366009 8.066111 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.240995 0.000000 43 H 10.479565 7.593029 0.000000 44 H 5.807365 4.162743 9.320952 0.000000 45 H 11.662258 9.216716 2.261773 10.139946 0.000000 46 H 8.478394 7.876698 4.774552 7.340702 4.286962 47 H 13.209999 11.081669 4.705399 11.281204 2.454514 48 H 10.520670 10.016880 6.327697 8.865461 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420236895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2045 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1328. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2826 2632. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000312 -0.000001371 -0.000000965 2 9 0.000000213 -0.000001161 -0.000000122 3 9 -0.000000058 0.000000399 0.000000012 4 8 -0.000000081 0.000000583 0.000000288 5 7 -0.000000132 -0.000000517 0.000001401 6 7 0.000000037 -0.000000196 -0.000000672 7 7 0.000000012 0.000000266 0.000001742 8 7 0.000000127 -0.000000555 0.000002550 9 7 -0.000000278 0.000001267 -0.000000030 10 6 0.000000002 -0.000000071 0.000000063 11 6 0.000000037 -0.000000147 -0.000000840 12 6 0.000000109 -0.000000739 0.000000627 13 6 0.000000004 0.000000093 0.000000069 14 6 0.000000024 0.000000508 -0.000001255 15 6 0.000000094 -0.000000394 -0.000000724 16 6 0.000000034 -0.000000435 -0.000000314 17 6 -0.000000108 0.000000784 0.000000215 18 6 0.000000176 -0.000000456 -0.000000663 19 6 -0.000000005 -0.000000392 -0.000000197 20 6 -0.000000189 0.000000881 0.000000160 21 6 -0.000000163 -0.000000799 0.000001620 22 6 0.000000227 -0.000001134 -0.000000841 23 6 0.000000006 0.000000279 0.000000161 24 6 0.000000095 -0.000000097 -0.000000547 25 6 -0.000000537 -0.000000043 0.000002135 26 6 0.000000124 -0.000000436 -0.000000720 27 6 -0.000000076 0.000000658 -0.000000326 28 6 0.000000038 -0.000000074 -0.000000567 29 6 -0.000000161 0.000000983 -0.000000215 30 6 -0.000000099 0.000000605 -0.000000242 31 6 0.000000062 0.000001109 -0.000000274 32 1 0.000000205 -0.000000649 -0.000000934 33 1 0.000000044 -0.000000621 0.000000644 34 1 0.000000125 -0.000001103 0.000000412 35 1 -0.000000025 0.000000898 -0.000001098 36 1 0.000000036 0.000000640 -0.000001275 37 1 0.000000143 0.000000291 -0.000001839 38 1 -0.000000202 0.000000693 0.000000758 39 1 -0.000000205 0.000001250 0.000000257 40 1 0.000000165 -0.000000844 -0.000000252 41 1 -0.000000219 0.000001428 0.000000253 42 1 0.000000084 -0.000001419 0.000001529 43 1 0.000000321 -0.000001568 -0.000000935 44 1 -0.000000317 0.000000484 0.000002722 45 1 0.000000219 -0.000000984 -0.000000870 46 1 -0.000000111 0.000000895 -0.000000236 47 1 0.000000115 -0.000000339 -0.000000653 48 1 -0.000000226 0.000001550 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002722 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 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 20 38 DE= -9.69D-11 DEPred=-6.66D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00232 0.00299 0.00367 0.00485 Eigenvalues --- 0.00595 0.01009 0.01206 0.01508 0.01555 Eigenvalues --- 0.01814 0.01882 0.01942 0.02097 0.02120 Eigenvalues --- 0.02172 0.02185 0.02204 0.02210 0.02218 Eigenvalues --- 0.02227 0.02230 0.02237 0.02263 0.02274 Eigenvalues --- 0.02301 0.02309 0.02330 0.02344 0.02483 Eigenvalues --- 0.02535 0.02537 0.02913 0.03331 0.03943 Eigenvalues --- 0.04693 0.04931 0.05258 0.05473 0.05599 Eigenvalues --- 0.05687 0.05870 0.06042 0.06594 0.06622 Eigenvalues --- 0.07361 0.08257 0.08336 0.09326 0.12220 Eigenvalues --- 0.13440 0.14734 0.15050 0.15971 0.15987 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16040 0.16083 0.16169 0.16603 0.16944 Eigenvalues --- 0.17892 0.18870 0.20990 0.21814 0.22007 Eigenvalues --- 0.22578 0.22807 0.23152 0.23888 0.24110 Eigenvalues --- 0.24216 0.24627 0.24702 0.25000 0.25063 Eigenvalues --- 0.25130 0.25823 0.25960 0.26865 0.27473 Eigenvalues --- 0.27496 0.28643 0.29283 0.30700 0.31389 Eigenvalues --- 0.31913 0.32673 0.33779 0.34566 0.34648 Eigenvalues --- 0.34681 0.34753 0.34820 0.34984 0.35209 Eigenvalues --- 0.35489 0.35514 0.35551 0.35627 0.35679 Eigenvalues --- 0.35709 0.35741 0.35765 0.36000 0.36207 Eigenvalues --- 0.36368 0.40270 0.42064 0.42183 0.42861 Eigenvalues --- 0.43087 0.43542 0.44893 0.45695 0.46410 Eigenvalues --- 0.46813 0.47102 0.47820 0.47889 0.48187 Eigenvalues --- 0.48763 0.49041 0.49685 0.50638 0.52205 Eigenvalues --- 0.52894 0.53315 0.55286 0.56456 0.61514 Eigenvalues --- 0.63904 0.66933 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.92109982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89526 0.10474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 0.00000 1.79332 A9 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 -0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 -0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 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0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 -0.00000 0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 -0.00000 0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 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0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.845599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756024 2.566267 2 9 0 -3.543389 -1.064408 1.751910 3 9 0 -7.013207 -1.084980 -1.384376 4 8 0 -0.862905 0.247637 -1.285213 5 7 0 -2.102886 2.038671 0.692658 6 7 0 1.537955 -1.033555 0.245859 7 7 0 -1.813343 2.731647 -0.432830 8 7 0 -3.461711 3.752053 0.709176 9 7 0 8.616669 1.011269 -1.643892 10 6 0 -1.550183 -0.226173 -0.152424 11 6 0 -0.892473 -1.580416 0.255436 12 6 0 -1.404854 0.801806 0.992803 13 6 0 -3.031913 -0.458055 -0.478805 14 6 0 -0.804397 -2.536377 -0.938022 15 6 0 0.471525 -1.408328 0.874416 16 6 0 -3.957969 -0.864490 0.476850 17 6 0 -3.518052 -0.274817 -1.772120 18 6 0 2.642589 -0.990272 1.071787 19 6 0 -5.295653 -1.082373 0.208385 20 6 0 -4.853710 -0.481085 -2.094482 21 6 0 -3.089187 2.662000 1.353809 22 6 0 2.397835 -1.348069 2.366199 23 6 0 -5.720255 -0.881236 -1.093562 24 6 0 3.937137 -0.570120 0.504533 25 6 0 -2.655643 3.746366 -0.377843 26 6 0 5.120666 -0.636158 1.247387 27 6 0 3.989614 -0.091631 -0.808320 28 6 0 6.324540 -0.230063 0.700041 29 6 0 5.189471 0.316104 -1.365587 30 6 0 6.364512 0.249888 -0.612549 31 6 0 7.610723 0.671198 -1.184046 32 1 0 -1.541907 -2.019583 1.017012 33 1 0 -0.345670 1.026712 1.126267 34 1 0 -1.811789 0.414548 1.925220 35 1 0 -0.142160 -2.124405 -1.698786 36 1 0 -1.790157 -2.697932 -1.378314 37 1 0 -0.409396 -3.502314 -0.615984 38 1 0 -1.040498 1.204258 -1.362675 39 1 0 -2.815911 0.030308 -2.537546 40 1 0 -5.977900 -1.396776 0.987541 41 1 0 -5.224061 -0.337056 -3.102029 42 1 0 -3.493256 2.294076 2.286080 43 1 0 3.083716 -1.388950 3.198414 44 1 0 -2.683416 4.505156 -1.146661 45 1 0 5.108736 -1.015395 2.262807 46 1 0 3.073022 -0.043944 -1.382765 47 1 0 7.237123 -0.285471 1.282087 48 1 0 5.221916 0.687582 -2.383331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729060 4.677216 0.000000 4 O 4.628533 4.258001 6.293800 0.000000 5 N 5.099196 3.581364 6.179201 2.942334 0.000000 6 N 2.557395 5.299924 8.705325 3.122461 4.784759 7 N 5.971769 4.709160 6.520021 2.792883 1.353061 8 N 7.173310 4.928718 6.355547 4.797115 2.186860 9 N 9.348714 12.794800 15.771957 9.517043 11.019250 10 C 3.870977 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691339 2.938083 6.376877 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910164 14 C 3.908888 4.111508 6.391800 2.806189 5.027549 15 C 1.748212 4.124053 7.824826 3.030993 4.306092 16 C 5.219905 1.355589 3.584306 3.731101 3.451993 17 C 6.257881 3.611493 3.608715 2.749516 3.664703 18 C 2.536379 6.223695 9.963739 4.401858 5.642496 19 C 6.516369 2.335213 2.342410 4.863025 4.491013 20 C 7.393015 4.105110 2.352099 4.136722 4.656646 21 C 5.971993 3.775037 6.077454 4.213065 1.341063 22 C 1.717333 5.979629 10.134285 5.148933 5.875988 23 C 7.477733 3.587340 1.340824 4.990484 4.980140 24 C 3.983455 7.599904 11.123987 5.187708 6.582025 25 C 7.105353 5.335494 6.583569 4.034643 2.089913 26 C 4.708383 8.689291 12.424109 6.557307 7.722831 27 C 4.970611 8.015435 11.062579 4.887686 6.626437 28 C 6.081072 9.958844 13.526683 7.471867 8.727468 29 C 6.287753 9.374830 12.282864 6.053297 7.770590 30 C 6.763471 10.270567 13.466289 7.258653 8.752150 31 C 8.193882 11.663892 14.730364 8.484810 9.987301 32 H 2.772097 2.336315 6.047750 3.301753 4.109663 33 H 3.316564 3.871644 7.430924 2.586451 2.073617 34 H 3.412131 2.283810 6.344821 3.351883 2.059544 35 H 4.371223 4.959764 6.956331 2.513384 5.186006 36 H 4.780922 3.942147 5.466434 3.089473 5.179009 37 H 3.808054 4.623010 7.074196 3.836101 5.939946 38 H 5.232216 4.594774 6.396432 0.976045 2.459534 39 H 6.472750 4.486319 4.493435 2.330194 3.869902 40 H 6.911909 2.573242 2.606735 5.833754 5.187002 41 H 8.350651 5.187911 2.590514 4.760501 5.457606 42 H 5.866573 3.401069 6.105762 4.884751 2.130107 43 H 2.453443 6.790893 11.092439 6.193315 6.702853 44 H 8.044852 6.337295 7.074830 4.632486 3.131079 45 H 4.439775 8.667334 12.658921 7.060042 7.987501 46 H 4.895010 7.392187 10.139811 3.947918 5.952704 47 H 6.782488 10.818823 14.519681 8.513853 9.642864 48 H 7.109293 9.848871 12.403149 6.198746 8.058527 6 7 8 9 10 6 N 0.000000 7 N 5.086114 0.000000 8 N 6.936379 2.250005 0.000000 9 N 7.606619 10.640090 12.606985 0.000000 10 C 3.216689 2.982713 4.496952 10.349909 0.000000 11 C 2.491210 4.462689 5.936504 10.037332 1.559777 12 C 3.547759 2.433840 3.607640 10.364697 1.545770 13 C 4.662620 3.414854 4.395570 11.798550 1.534867 14 C 3.024345 5.387510 7.022743 10.091607 2.551549 15 C 1.293372 4.906007 6.490545 8.862262 2.557185 16 C 5.503374 4.284757 4.648949 12.889435 2.569216 17 C 5.496465 3.706556 4.730294 12.203356 2.549174 18 C 1.379944 5.997656 7.738449 6.860810 4.434171 19 C 6.833885 5.204267 5.194787 14.190383 3.858991 20 C 6.829040 4.725100 5.264752 13.560282 3.840554 21 C 6.024543 2.196521 1.320053 12.195826 3.602612 22 C 2.309579 6.497127 7.943000 7.766672 4.815492 23 C 7.382334 5.362225 5.460609 14.471759 4.324852 24 C 2.457185 6.696889 8.571231 5.386515 5.537199 25 C 6.389281 1.319905 1.353287 11.668276 4.129640 26 C 3.741229 7.889595 9.654183 4.826546 6.828454 27 C 2.830043 6.464224 8.520501 4.829514 5.580112 28 C 4.874759 8.733856 10.565416 3.505536 7.920730 29 C 4.213301 7.466209 9.536945 3.508047 6.869408 30 C 5.067518 8.548025 10.515073 2.591444 7.942339 31 C 6.467559 9.675887 11.647950 1.157166 9.262382 32 H 3.324526 4.974928 6.090336 10.929919 2.141021 33 H 2.927090 2.737088 4.160668 9.380700 2.157690 34 H 4.017218 3.305956 3.916624 11.038450 2.189878 35 H 2.791843 5.289305 7.165924 9.303362 2.824367 36 H 4.060102 5.511335 6.982408 11.051277 2.769474 37 H 3.260326 6.392721 7.981135 10.143908 3.499912 38 H 3.774070 1.948030 4.079963 9.663188 1.941808 39 H 5.275917 3.568222 4.980928 11.509335 2.712315 40 H 7.561091 6.033645 5.737521 15.024133 4.719588 41 H 7.577488 5.307972 5.861056 13.982487 4.712732 42 H 6.367786 3.225841 2.147864 12.796114 4.009176 43 H 3.351606 7.358426 8.687280 7.734503 5.835511 44 H 7.101859 2.100456 2.148729 11.838345 4.965702 45 H 4.101083 8.319973 9.929496 5.628077 7.127231 46 H 2.447075 5.699372 7.841463 5.649219 4.787585 47 H 5.840712 9.693032 11.449667 3.485115 8.903825 48 H 4.842161 7.581392 9.713904 3.489397 7.188408 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839542 4.480428 17 C 3.565002 3.642735 1.393762 3.629641 4.919931 18 C 3.675780 4.427140 5.906569 4.279192 2.219740 19 C 4.431507 4.393605 2.446737 4.857958 5.814653 20 C 4.735191 4.803305 2.435136 4.685996 6.167029 21 C 4.902047 2.535276 3.618908 6.123387 5.429186 22 C 3.916048 4.579151 6.194218 4.752288 2.437154 23 C 5.061238 5.080180 2.790016 5.189349 6.518351 24 C 4.940433 5.536917 7.038975 5.331911 3.584672 25 C 5.646629 3.480457 4.222432 6.573719 6.157776 26 C 6.167124 6.686924 8.335226 6.594938 4.727564 27 C 5.213715 5.756957 7.038798 5.382949 4.116095 28 C 7.355705 7.803460 9.433179 7.669685 5.972981 29 C 6.573777 7.020187 8.305231 6.651761 5.500027 30 C 7.534403 7.952661 9.424005 7.698212 6.299844 31 C 8.913260 9.275578 10.725590 9.009068 7.715558 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143346 2.580825 34 H 2.759203 1.088562 2.833632 4.233314 3.104930 35 H 2.162840 4.171541 3.551866 1.089514 2.740574 36 H 2.173435 4.244858 2.714429 1.091641 3.442830 37 H 2.164816 4.701551 4.020438 1.092139 2.717000 38 H 3.224066 2.417229 2.740483 3.772058 3.757179 39 H 3.754303 3.879388 2.126869 3.632154 4.951605 40 H 5.141136 5.074106 3.422018 5.636632 6.450428 41 H 5.619713 5.714105 3.420740 5.390118 7.028473 42 H 5.089133 2.874171 3.928314 6.399849 5.605361 43 H 4.950541 5.459981 7.196487 5.791728 3.496410 44 H 6.496733 4.463948 5.020054 7.290914 7.000550 45 H 6.353211 6.880551 8.607974 6.893753 4.856517 46 H 4.557367 5.139065 6.185375 4.630810 3.704618 47 H 8.295856 8.714908 10.420347 8.640689 6.870249 48 H 7.035101 7.438104 8.547829 6.985648 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822988 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736305 4.310481 6.802343 4.494532 4.988309 22 C 6.648288 7.298991 1.365074 7.994781 8.557700 23 C 2.360535 2.382831 8.639316 1.384127 1.383062 24 C 7.900640 7.800653 1.474503 9.251730 9.167430 25 C 4.866883 4.342542 7.253167 5.534441 5.064552 26 C 9.114136 9.158353 2.509402 10.477516 10.520470 27 C 8.087834 7.571493 2.481297 9.393159 8.944845 28 C 10.304480 10.148408 3.777946 11.661777 11.525000 29 C 9.405533 8.737014 3.759524 10.694436 10.101103 30 C 10.439456 9.964185 4.269391 11.764706 11.339265 31 C 11.787771 11.184382 5.703650 13.099176 12.550646 32 H 2.731918 3.837789 4.309580 3.952576 4.797542 33 H 4.128813 4.489837 3.605673 5.458304 5.741872 34 H 2.887872 4.129997 4.747984 4.162404 5.119906 35 H 4.569593 3.850065 4.088662 5.592998 5.005574 36 H 3.391541 3.002031 5.344936 4.173266 3.848722 37 H 4.554643 4.627864 4.298085 5.514636 5.573661 38 H 4.021842 2.914375 4.930283 5.079691 4.232789 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406047 41 H 3.832694 2.164024 8.929256 3.394033 1.083077 42 H 3.669580 4.803001 7.064703 4.354982 5.361126 43 H 7.567516 8.338516 2.208185 8.902140 9.583407 44 H 5.752684 4.892438 7.967908 6.315094 5.520067 45 H 9.242162 9.552516 2.738803 10.605492 10.886770 46 H 7.318901 6.606599 2.665639 8.581656 7.970615 47 H 11.238940 11.180433 4.653034 12.603903 12.554988 48 H 9.739602 8.814012 4.626658 10.975836 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046451 8.836926 0.000000 24 C 7.780558 2.537805 9.793667 0.000000 25 C 2.088642 7.682492 5.596320 7.929400 0.000000 26 C 8.848211 3.028591 11.093496 1.398904 9.072975 27 C 7.897259 3.766958 9.746096 1.398316 7.686025 28 C 9.869634 4.409652 12.195004 2.419412 9.880157 29 C 9.024107 4.948629 10.978604 2.418901 8.619058 30 C 9.952752 5.211615 12.147115 2.795073 9.676965 31 C 11.175512 6.622377 13.421371 4.229350 10.747320 32 H 4.942138 4.218151 4.817567 5.690650 6.035910 33 H 3.202004 3.834558 6.119973 4.612901 3.872318 34 H 2.647508 4.584999 5.105703 6.003172 4.137294 35 H 6.396325 4.855757 5.746904 4.889896 6.521384 36 H 6.154742 5.777784 4.339025 6.393324 6.578678 37 H 7.004294 4.627606 5.941662 5.361499 7.592477 38 H 3.701543 5.678117 5.130481 5.604617 3.168739 39 H 4.705648 7.289018 3.369156 7.430909 4.301057 40 H 4.995246 8.488581 2.159434 9.961155 6.273244 41 H 5.779837 9.434880 2.139224 9.848307 5.540064 42 H 1.080634 6.926513 5.144328 8.160163 3.147575 43 H 7.610355 1.079206 9.807586 2.942074 8.491250 44 H 3.132766 8.509967 6.183722 8.503916 1.080562 45 H 9.030806 2.733193 11.338000 2.159269 9.483300 46 H 7.265245 4.026332 8.837784 2.141366 6.942185 47 H 10.738967 5.071797 13.186823 3.402283 10.811008 48 H 9.324106 5.888747 11.129051 3.401798 8.685279 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808583 6.135679 8.073650 7.512899 8.385548 33 H 5.714948 4.877294 6.800944 6.111635 6.975204 34 H 7.044315 6.433097 8.253268 7.736714 8.562668 35 H 6.212258 4.690059 7.152700 5.873108 7.010988 36 H 7.674940 6.365804 8.732597 7.602618 8.704865 37 H 6.501430 5.569653 7.601674 6.818323 7.743698 38 H 6.939704 5.223855 7.781764 6.292959 7.503844 39 H 8.818115 7.022839 9.700392 8.095759 9.382644 40 H 11.127634 10.211751 12.360983 11.540423 12.554160 41 H 11.225874 9.498060 12.158839 10.577500 11.867478 42 H 9.157772 8.441578 10.260404 9.624801 10.476466 43 H 2.919309 4.307854 4.252978 5.307684 5.288936 44 H 9.647190 8.110133 10.342914 8.920675 10.012871 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292654 3.274574 0.000000 34 H 9.925580 2.612024 1.778364 0.000000 35 H 8.257575 3.057097 4.236966 4.729415 0.000000 36 H 9.988259 2.501874 4.715130 4.538870 1.774128 37 H 9.058874 2.479465 4.852997 4.875062 1.772712 38 H 8.669468 4.038251 2.590201 3.468254 3.464099 39 H 10.533632 4.296513 4.529728 4.590444 3.534863 40 H 13.915566 4.479598 6.133072 4.638601 6.465421 41 H 13.016409 5.775436 6.598262 6.122233 5.566815 42 H 11.746227 4.901627 3.585900 2.547582 6.828761 43 H 6.629024 5.152921 4.678665 5.370252 5.910139 44 H 10.984987 6.968267 4.767686 5.189341 7.121370 45 H 4.580975 6.840427 5.934009 7.074770 6.670535 46 H 4.598004 5.564139 4.373671 5.917293 3.842602 47 H 2.671442 8.952585 7.697068 9.098707 8.168299 48 H 2.673004 8.039923 6.590166 8.252948 6.095013 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973578 4.807042 0.000000 39 H 3.136764 4.686484 2.431167 0.000000 40 H 4.982717 6.165454 6.055315 4.945805 0.000000 41 H 4.509615 6.275370 4.785729 2.500557 4.291371 42 H 6.422498 7.178461 4.529585 5.371295 4.634874 43 H 6.812820 5.587287 6.673635 8.349918 9.327428 44 H 7.261959 8.341005 3.693477 4.687897 7.088106 45 H 7.980190 6.702387 7.475564 9.323997 11.166255 46 H 5.540234 4.967445 4.298774 6.001547 9.453449 47 H 9.715426 8.509995 8.816636 10.758848 13.264939 48 H 7.851174 7.238122 6.366044 8.066130 11.880371 41 42 43 44 45 41 H 0.000000 42 H 6.241015 0.000000 43 H 10.479562 7.592996 0.000000 44 H 5.807354 4.162743 9.320943 0.000000 45 H 11.662260 9.216691 2.261771 10.139950 0.000000 46 H 8.478407 7.876723 4.774552 7.340752 4.286962 47 H 13.210006 11.081656 4.705398 11.281224 2.454513 48 H 10.520686 10.016907 6.327697 8.865523 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748654 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417412016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2575 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000247 -0.000001326 -0.000000994 2 9 0.000000165 -0.000001121 -0.000000368 3 9 -0.000000014 0.000000400 0.000000037 4 8 -0.000000161 0.000000669 0.000000197 5 7 -0.000000023 -0.000000522 0.000001480 6 7 0.000000162 0.000000110 -0.000000636 7 7 -0.000000375 -0.000000087 0.000001328 8 7 -0.000000480 -0.000000818 0.000002028 9 7 -0.000000198 0.000001350 -0.000000077 10 6 0.000000027 0.000000045 0.000000064 11 6 0.000000130 -0.000000230 -0.000000637 12 6 -0.000000014 -0.000000524 0.000000575 13 6 -0.000000017 0.000000142 -0.000000090 14 6 0.000000090 0.000000437 -0.000001333 15 6 0.000000171 -0.000000580 -0.000000669 16 6 0.000000018 -0.000000521 0.000000145 17 6 -0.000000133 0.000000766 0.000000170 18 6 -0.000000055 -0.000000453 -0.000000825 19 6 0.000000229 -0.000000365 0.000000039 20 6 -0.000000125 0.000000884 0.000000191 21 6 0.000000145 -0.000000907 0.000001863 22 6 0.000000326 -0.000001277 -0.000000835 23 6 -0.000000172 0.000000331 -0.000000230 24 6 0.000000059 -0.000000046 -0.000000599 25 6 0.000000146 0.000000500 0.000002708 26 6 0.000000152 -0.000000512 -0.000000662 27 6 -0.000000100 0.000000657 -0.000000292 28 6 0.000000075 -0.000000154 -0.000000389 29 6 -0.000000227 0.000001035 -0.000000204 30 6 -0.000000130 0.000000664 -0.000000377 31 6 0.000000014 0.000001036 -0.000000224 32 1 0.000000176 -0.000000649 -0.000000935 33 1 0.000000019 -0.000000642 0.000000639 34 1 0.000000126 -0.000001180 0.000000397 35 1 -0.000000045 0.000000910 -0.000001073 36 1 0.000000012 0.000000673 -0.000001271 37 1 0.000000092 0.000000322 -0.000001792 38 1 -0.000000123 0.000000689 0.000000820 39 1 -0.000000185 0.000001201 0.000000311 40 1 0.000000106 -0.000000846 -0.000000242 41 1 -0.000000248 0.000001405 0.000000289 42 1 0.000000046 -0.000001419 0.000001574 43 1 0.000000319 -0.000001624 -0.000000962 44 1 -0.000000293 0.000000451 0.000002678 45 1 0.000000229 -0.000001015 -0.000000961 46 1 -0.000000098 0.000000909 -0.000000180 47 1 0.000000151 -0.000000361 -0.000000701 48 1 -0.000000214 0.000001593 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000088 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 20 39 DE= 3.27D-11 DEPred=-6.85D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00262 0.00283 0.00341 0.00514 Eigenvalues --- 0.00641 0.00977 0.01191 0.01509 0.01573 Eigenvalues --- 0.01812 0.01870 0.01947 0.02092 0.02120 Eigenvalues --- 0.02172 0.02188 0.02201 0.02209 0.02221 Eigenvalues --- 0.02227 0.02229 0.02237 0.02262 0.02274 Eigenvalues --- 0.02302 0.02309 0.02329 0.02344 0.02472 Eigenvalues --- 0.02534 0.02540 0.02917 0.03366 0.03964 Eigenvalues --- 0.04710 0.04930 0.05200 0.05470 0.05602 Eigenvalues --- 0.05691 0.05895 0.06041 0.06544 0.06584 Eigenvalues --- 0.07380 0.08269 0.08331 0.09396 0.12288 Eigenvalues --- 0.14290 0.14641 0.15124 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16045 0.16092 0.16170 0.16698 0.16882 Eigenvalues --- 0.17889 0.18843 0.20697 0.21930 0.22079 Eigenvalues --- 0.22684 0.22841 0.23137 0.23839 0.24098 Eigenvalues --- 0.24206 0.24629 0.24690 0.25021 0.25044 Eigenvalues --- 0.25180 0.25825 0.25978 0.26933 0.27459 Eigenvalues --- 0.27709 0.28654 0.29254 0.30684 0.31364 Eigenvalues --- 0.31906 0.32611 0.33745 0.34561 0.34638 Eigenvalues --- 0.34652 0.34757 0.34851 0.34977 0.35242 Eigenvalues --- 0.35488 0.35514 0.35526 0.35624 0.35662 Eigenvalues --- 0.35716 0.35737 0.35797 0.36010 0.36190 Eigenvalues --- 0.36366 0.40221 0.42130 0.42687 0.43009 Eigenvalues --- 0.43208 0.43858 0.44858 0.45804 0.46597 Eigenvalues --- 0.46758 0.47143 0.47850 0.47996 0.48249 Eigenvalues --- 0.48698 0.48892 0.49940 0.50751 0.52186 Eigenvalues --- 0.52924 0.53293 0.55381 0.56441 0.61519 Eigenvalues --- 0.64202 0.66986 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.83968698D-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: 0.11595 0.88405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.662575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756031 2.566268 2 9 0 -3.543390 -1.064405 1.751912 3 9 0 -7.013207 -1.084977 -1.384375 4 8 0 -0.862903 0.247632 -1.285213 5 7 0 -2.102882 2.038671 0.692655 6 7 0 1.537954 -1.033555 0.245862 7 7 0 -1.813335 2.731646 -0.432833 8 7 0 -3.461709 3.752052 0.709164 9 7 0 8.616663 1.011281 -1.643892 10 6 0 -1.550182 -0.226175 -0.152423 11 6 0 -0.892474 -1.580417 0.255440 12 6 0 -1.404852 0.801806 0.992802 13 6 0 -3.031912 -0.458055 -0.478804 14 6 0 -0.804400 -2.536381 -0.938016 15 6 0 0.471525 -1.408331 0.874419 16 6 0 -3.957970 -0.864488 0.476851 17 6 0 -3.518050 -0.274818 -1.772120 18 6 0 2.642588 -0.990275 1.071788 19 6 0 -5.295653 -1.082370 0.208386 20 6 0 -4.853708 -0.481086 -2.094481 21 6 0 -3.089187 2.662000 1.353800 22 6 0 2.397837 -1.348076 2.366199 23 6 0 -5.720255 -0.881234 -1.093561 24 6 0 3.937135 -0.570120 0.504534 25 6 0 -2.655636 3.746366 -0.377850 26 6 0 5.120667 -0.636169 1.247382 27 6 0 3.989609 -0.091618 -0.808315 28 6 0 6.324540 -0.230071 0.700037 29 6 0 5.189465 0.316121 -1.365581 30 6 0 6.364508 0.249894 -0.612548 31 6 0 7.610718 0.671207 -1.184046 32 1 0 -1.541908 -2.019583 1.017017 33 1 0 -0.345668 1.026711 1.126267 34 1 0 -1.811789 0.414550 1.925219 35 1 0 -0.142160 -2.124413 -1.698781 36 1 0 -1.790160 -2.697935 -1.378309 37 1 0 -0.409402 -3.502319 -0.615976 38 1 0 -1.040494 1.204254 -1.362676 39 1 0 -2.815909 0.030304 -2.537545 40 1 0 -5.977902 -1.396771 0.987542 41 1 0 -5.224060 -0.337058 -3.102029 42 1 0 -3.493259 2.294077 2.286070 43 1 0 3.083719 -1.388958 3.198413 44 1 0 -2.683406 4.505154 -1.146670 45 1 0 5.108740 -1.015418 2.262798 46 1 0 3.073015 -0.043922 -1.382755 47 1 0 7.237126 -0.285487 1.282078 48 1 0 5.221906 0.687610 -2.383322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729062 4.677215 0.000000 4 O 4.628535 4.258001 6.293799 0.000000 5 N 5.099202 3.581364 6.179200 2.942333 0.000000 6 N 2.557395 5.299924 8.705324 3.122458 4.784755 7 N 5.971773 4.709161 6.520024 2.792883 1.353061 8 N 7.173318 4.928717 6.355540 4.797112 2.186860 9 N 9.348713 12.794797 15.771952 9.517037 11.019239 10 C 3.870980 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691344 2.938083 6.376877 2.406277 1.451609 13 C 5.019699 2.367564 4.130835 2.419275 2.910164 14 C 3.908886 4.111507 6.391799 2.806190 5.027549 15 C 1.748212 4.124054 7.824826 3.030993 4.306092 16 C 5.219908 1.355589 3.584306 3.731101 3.451993 17 C 6.257883 3.611493 3.608715 2.749516 3.664703 18 C 2.536379 6.223696 9.963738 4.401856 5.642494 19 C 6.516372 2.335213 2.342410 4.863025 4.491013 20 C 7.393017 4.105110 2.352099 4.136722 4.656645 21 C 5.972001 3.775035 6.077448 4.213063 1.341063 22 C 1.717333 5.979632 10.134287 5.148934 5.875991 23 C 7.477735 3.587340 1.340824 4.990484 4.980140 24 C 3.983455 7.599903 11.123985 5.187705 6.582020 25 C 7.105358 5.335495 6.583569 4.034641 2.089913 26 C 4.708383 8.689293 12.424108 6.557306 7.722833 27 C 4.970610 8.015432 11.062574 4.887678 6.626423 28 C 6.081072 9.958845 13.526682 7.471864 8.727467 29 C 6.287753 9.374826 12.282859 6.053289 7.770575 30 C 6.763471 10.270565 13.466286 7.258647 8.752141 31 C 8.193882 11.663890 14.730359 8.484804 9.987291 32 H 2.772097 2.336314 6.047750 3.301753 4.109662 33 H 3.316569 3.871643 7.430923 2.586451 2.073617 34 H 3.412138 2.283809 6.344820 3.351883 2.059544 35 H 4.371220 4.959764 6.956332 2.513386 5.186006 36 H 4.780921 3.942146 5.466433 3.089472 5.179008 37 H 3.808050 4.623008 7.074194 3.836102 5.939946 38 H 5.232218 4.594775 6.396433 0.976045 2.459533 39 H 6.472752 4.486319 4.493435 2.330193 3.869901 40 H 6.911913 2.573242 2.606734 5.833754 5.187003 41 H 8.350653 5.187911 2.590514 4.760501 5.457606 42 H 5.866583 3.401064 6.105751 4.884749 2.130107 43 H 2.453444 6.790897 11.092442 6.193315 6.702857 44 H 8.044856 6.337297 7.074831 4.632485 3.131079 45 H 4.439775 8.667339 12.658922 7.060043 7.987509 46 H 4.895009 7.392181 10.139806 3.947907 5.952683 47 H 6.782488 10.818825 14.519681 8.513852 9.642867 48 H 7.109292 9.848864 12.403143 6.198736 8.058506 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.936376 2.250005 0.000000 9 N 7.606619 10.640074 12.606973 0.000000 10 C 3.216687 2.982714 4.496949 10.349904 0.000000 11 C 2.491210 4.462689 5.936503 10.037332 1.559777 12 C 3.547756 2.433840 3.607639 10.364690 1.545770 13 C 4.662619 3.414856 4.395565 11.798546 1.534867 14 C 3.024346 5.387511 7.022741 10.091610 2.551549 15 C 1.293372 4.906006 6.490546 8.862262 2.557185 16 C 5.503373 4.284760 4.648944 12.889432 2.569216 17 C 5.496463 3.706558 4.730288 12.203350 2.549174 18 C 1.379944 5.997652 7.738450 6.860809 4.434170 19 C 6.833884 5.204269 5.194782 14.190379 3.858991 20 C 6.829039 4.725102 5.264745 13.560276 3.840554 21 C 6.024540 2.196521 1.320054 12.195817 3.602610 22 C 2.309579 6.497129 7.943006 7.766672 4.815493 23 C 7.382333 5.362227 5.460602 14.471754 4.324852 24 C 2.457185 6.696882 8.571227 5.386514 5.537196 25 C 6.389276 1.319905 1.353287 11.668259 4.129639 26 C 3.741229 7.889594 9.654188 4.826546 6.828454 27 C 2.830044 6.464206 8.520485 4.829514 5.580106 28 C 4.874758 8.733852 10.565418 3.505536 7.920729 29 C 4.213301 7.466190 9.536928 3.508046 6.869402 30 C 5.067518 8.548012 10.515065 2.591444 7.942335 31 C 6.467559 9.675872 11.647939 1.157166 9.262377 32 H 3.324527 4.974928 6.090334 10.929919 2.141021 33 H 2.927087 2.737087 4.160670 9.380692 2.157690 34 H 4.017216 3.305957 3.916624 11.038444 2.189878 35 H 2.791843 5.289306 7.165922 9.303364 2.824368 36 H 4.060102 5.511335 6.982403 11.051279 2.769473 37 H 3.260330 6.392722 7.981132 10.143916 3.499912 38 H 3.774065 1.948029 4.079960 9.663177 1.941808 39 H 5.275914 3.568223 4.980922 11.509328 2.712315 40 H 7.561091 6.033648 5.737516 15.024130 4.719589 41 H 7.577487 5.307974 5.861048 13.982481 4.712732 42 H 6.367785 3.225841 2.147864 12.796108 4.009173 43 H 3.351606 7.358428 8.687288 7.734502 5.835513 44 H 7.101853 2.100456 2.148729 11.838325 4.965702 45 H 4.101082 8.319978 9.929509 5.628077 7.127233 46 H 2.447076 5.699346 7.841439 5.649219 4.787576 47 H 5.840712 9.693031 11.449673 3.485115 8.903825 48 H 4.842161 7.581366 9.713879 3.489397 7.188400 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902832 3.080930 0.000000 15 C 1.507727 2.901639 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839542 4.480429 17 C 3.565002 3.642735 1.393762 3.629641 4.919931 18 C 3.675779 4.427140 5.906568 4.279191 2.219739 19 C 4.431507 4.393605 2.446737 4.857957 5.814653 20 C 4.735192 4.803305 2.435136 4.685996 6.167030 21 C 4.902045 2.535276 3.618903 6.123385 5.429186 22 C 3.916048 4.579154 6.194219 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189349 6.518351 24 C 4.940432 5.536914 7.038973 5.331912 3.584672 25 C 5.646629 3.480457 4.222432 6.573718 6.157776 26 C 6.167124 6.686926 8.335226 6.594936 4.727564 27 C 5.213715 5.756947 7.038793 5.382955 4.116096 28 C 7.355704 7.803460 9.433177 7.669684 5.972980 29 C 6.573777 7.020177 8.305225 6.651766 5.500027 30 C 7.534403 7.952655 9.424001 7.698214 6.299844 31 C 8.913260 9.275571 10.725585 9.009071 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143347 2.580825 34 H 2.759203 1.088562 2.833631 4.233313 3.104931 35 H 2.162840 4.171542 3.551867 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772059 3.757178 39 H 3.754303 3.879388 2.126869 3.632154 4.951605 40 H 5.141136 5.074106 3.422019 5.636631 6.450429 41 H 5.619713 5.714105 3.420740 5.390118 7.028474 42 H 5.089131 2.874171 3.928307 6.399845 5.605363 43 H 4.950541 5.459985 7.196489 5.791726 3.496410 44 H 6.496732 4.463947 5.020054 7.290914 7.000549 45 H 6.353210 6.880558 8.607976 6.893748 4.856516 46 H 4.557368 5.139049 6.185368 4.630820 3.704619 47 H 8.295855 8.714911 10.420347 8.640687 6.870249 48 H 7.035101 7.438090 8.547822 6.985656 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822987 0.000000 19 C 1.381645 2.781082 7.985589 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736301 4.310476 6.802344 4.494527 4.988303 22 C 6.648291 7.298992 1.365074 7.994783 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900639 7.800650 1.474503 9.251729 9.167428 25 C 4.866884 4.342542 7.253164 5.534442 5.064552 26 C 9.114137 9.158352 2.509402 10.477516 10.520469 27 C 8.087829 7.571488 2.481297 9.393155 8.944840 28 C 10.304480 10.148406 3.777946 11.661776 11.524998 29 C 9.405528 8.737008 3.759524 10.694431 10.101097 30 C 10.439454 9.964180 4.269390 11.764703 11.339261 31 C 11.787768 11.184376 5.703650 13.099172 12.550641 32 H 2.731918 3.837789 4.309580 3.952576 4.797543 33 H 4.128813 4.489837 3.605672 5.458304 5.741872 34 H 2.887871 4.129997 4.747984 4.162403 5.119905 35 H 4.569594 3.850066 4.088660 5.592998 5.005576 36 H 3.391540 3.002030 5.344935 4.173265 3.848721 37 H 4.554641 4.627864 4.298087 5.514634 5.573660 38 H 4.021843 2.914376 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630480 1.082310 3.406047 41 H 3.832695 2.164024 8.929254 3.394033 1.083077 42 H 3.669572 4.802993 7.064706 4.354972 5.361117 43 H 7.567519 8.338517 2.208185 8.902143 9.583408 44 H 5.752685 4.892438 7.967905 6.315095 5.520067 45 H 9.242165 9.552516 2.738803 10.605494 10.886770 46 H 7.318894 6.606592 2.665639 8.581650 7.970609 47 H 11.238941 11.180431 4.653034 12.603904 12.554986 48 H 9.739596 8.814005 4.626657 10.975830 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871178 0.000000 23 C 5.046444 8.836928 0.000000 24 C 7.780556 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596321 7.929394 0.000000 26 C 8.848217 3.028592 11.093496 1.398905 9.072975 27 C 7.897246 3.766957 9.746092 1.398316 7.686006 28 C 9.869637 4.409652 12.195002 2.419412 9.880154 29 C 9.024093 4.948629 10.978599 2.418901 8.619037 30 C 9.952745 5.211615 12.147111 2.795073 9.676952 31 C 11.175503 6.622377 13.421367 4.229350 10.747305 32 H 4.942136 4.218151 4.817568 5.690650 6.035909 33 H 3.202005 3.834561 6.119973 4.612897 3.872318 34 H 2.647508 4.585004 5.105702 6.003170 4.137294 35 H 6.396324 4.855754 5.746905 4.889895 6.521385 36 H 6.154737 5.777783 4.339024 6.393325 6.578676 37 H 7.004291 4.627604 5.941661 5.361503 7.592476 38 H 3.701541 5.678117 5.130482 5.604611 3.168738 39 H 4.705643 7.289018 3.369156 7.430906 4.301056 40 H 4.995242 8.488584 2.159433 9.961155 6.273245 41 H 5.779831 9.434881 2.139224 9.848305 5.540063 42 H 1.080634 6.926522 5.144318 8.160163 3.147575 43 H 7.610363 1.079206 9.807588 2.942074 8.491255 44 H 3.132766 8.509969 6.183724 8.503908 1.080562 45 H 9.030819 2.733194 11.338001 2.159269 9.483309 46 H 7.265224 4.026331 8.837778 2.141366 6.942158 47 H 10.738974 5.071798 13.186822 3.402283 10.811010 48 H 9.324085 5.888747 11.129045 3.401798 8.685251 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135679 8.073650 7.512900 8.385548 33 H 5.714950 4.877283 6.800944 6.111623 6.975198 34 H 7.044318 6.433089 8.253269 7.736706 8.562664 35 H 6.212254 4.690064 7.152697 5.873113 7.010989 36 H 7.674937 6.365808 8.732595 7.602622 8.704866 37 H 6.501429 5.569665 7.601675 6.818335 7.743705 38 H 6.939702 5.223842 7.781760 6.292946 7.503835 39 H 8.818112 7.022832 9.700389 8.095752 9.382638 40 H 11.127635 10.211748 12.360984 11.540419 12.554158 41 H 11.225873 9.498055 12.158836 10.577494 11.867474 42 H 9.157780 8.441568 10.260410 9.624789 10.476462 43 H 2.919309 4.307853 4.252978 5.307683 5.288935 44 H 9.647189 8.110112 10.342909 8.920651 10.012856 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292647 3.274573 0.000000 34 H 9.925575 2.612024 1.778364 0.000000 35 H 8.257576 3.057097 4.236967 4.729415 0.000000 36 H 9.988261 2.501875 4.715129 4.538869 1.774128 37 H 9.058882 2.479464 4.852997 4.875061 1.772712 38 H 8.669458 4.038251 2.590201 3.468253 3.464100 39 H 10.533626 4.296514 4.529728 4.590443 3.534864 40 H 13.915564 4.479599 6.133072 4.638601 6.465421 41 H 13.016404 5.775437 6.598262 6.122232 5.566816 42 H 11.746222 4.901625 3.585902 2.547583 6.828759 43 H 6.629023 5.152921 4.678668 5.370257 5.910135 44 H 10.984969 6.968267 4.767686 5.189341 7.121370 45 H 4.580975 6.840426 5.934017 7.074778 6.670527 46 H 4.598004 5.564140 4.373653 5.917280 3.842612 47 H 2.671442 8.952585 7.697071 9.098711 8.168294 48 H 2.673004 8.039924 6.590151 8.252936 6.095021 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973578 4.807043 0.000000 39 H 3.136763 4.686484 2.431168 0.000000 40 H 4.982716 6.165452 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785731 2.500557 4.291370 42 H 6.422492 7.178457 4.529583 5.371288 4.634865 43 H 6.812819 5.587284 6.673635 8.349918 9.327432 44 H 7.261958 8.341004 3.693476 4.687896 7.088108 45 H 7.980184 6.702380 7.475565 9.323996 11.166259 46 H 5.540241 4.967463 4.298756 6.001540 9.453444 47 H 9.715423 8.509994 8.816634 10.758845 13.264941 48 H 7.851181 7.238138 6.366026 8.066121 11.880365 41 42 43 44 45 41 H 0.000000 42 H 6.241005 0.000000 43 H 10.479563 7.593007 0.000000 44 H 5.807354 4.162743 9.320946 0.000000 45 H 11.662259 9.216707 2.261773 10.139957 0.000000 46 H 8.478401 7.876705 4.774551 7.340723 4.286962 47 H 13.210004 11.081666 4.705398 11.281224 2.454514 48 H 10.520679 10.016889 6.327696 8.865490 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419762752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 314 182. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 908. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000269 -0.000001307 -0.000000940 2 9 0.000000187 -0.000001136 -0.000000300 3 9 -0.000000069 0.000000389 0.000000003 4 8 -0.000000180 0.000000665 0.000000241 5 7 -0.000000082 -0.000000501 0.000001399 6 7 0.000000018 -0.000000090 -0.000000597 7 7 -0.000000311 -0.000000007 0.000001467 8 7 -0.000000167 -0.000000650 0.000002290 9 7 -0.000000167 0.000001324 -0.000000069 10 6 0.000000050 0.000000007 0.000000046 11 6 0.000000144 -0.000000250 -0.000000700 12 6 0.000000003 -0.000000604 0.000000547 13 6 -0.000000047 0.000000095 0.000000061 14 6 0.000000044 0.000000468 -0.000001267 15 6 0.000000189 -0.000000466 -0.000000818 16 6 0.000000156 -0.000000468 -0.000000035 17 6 -0.000000160 0.000000791 0.000000140 18 6 0.000000104 -0.000000434 -0.000000690 19 6 0.000000053 -0.000000392 -0.000000107 20 6 -0.000000085 0.000000903 0.000000155 21 6 0.000000020 -0.000000813 0.000001788 22 6 0.000000258 -0.000001191 -0.000000882 23 6 -0.000000080 0.000000302 -0.000000025 24 6 0.000000052 -0.000000081 -0.000000588 25 6 -0.000000090 0.000000221 0.000002449 26 6 0.000000134 -0.000000410 -0.000000679 27 6 -0.000000051 0.000000610 -0.000000310 28 6 0.000000067 -0.000000032 -0.000000584 29 6 -0.000000111 0.000000962 -0.000000178 30 6 -0.000000083 0.000000640 -0.000000315 31 6 -0.000000137 0.000001002 -0.000000193 32 1 0.000000170 -0.000000656 -0.000000932 33 1 0.000000036 -0.000000620 0.000000636 34 1 0.000000123 -0.000001163 0.000000429 35 1 -0.000000035 0.000000910 -0.000001090 36 1 0.000000008 0.000000652 -0.000001284 37 1 0.000000121 0.000000315 -0.000001824 38 1 -0.000000124 0.000000685 0.000000801 39 1 -0.000000207 0.000001224 0.000000303 40 1 0.000000141 -0.000000852 -0.000000232 41 1 -0.000000232 0.000001416 0.000000296 42 1 0.000000072 -0.000001429 0.000001591 43 1 0.000000321 -0.000001594 -0.000000945 44 1 -0.000000323 0.000000456 0.000002706 45 1 0.000000217 -0.000000963 -0.000000898 46 1 -0.000000110 0.000000869 -0.000000215 47 1 0.000000108 -0.000000318 -0.000000671 48 1 -0.000000213 0.000001519 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000738 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 0.000000050 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 20 40 DE= -3.32D-11 DEPred=-1.66D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00239 0.00345 0.00363 0.00506 Eigenvalues --- 0.00581 0.01005 0.01221 0.01513 0.01584 Eigenvalues --- 0.01815 0.01901 0.01956 0.02093 0.02120 Eigenvalues --- 0.02172 0.02188 0.02204 0.02210 0.02222 Eigenvalues --- 0.02229 0.02232 0.02238 0.02263 0.02273 Eigenvalues --- 0.02302 0.02309 0.02330 0.02371 0.02488 Eigenvalues --- 0.02531 0.02541 0.02920 0.03367 0.03958 Eigenvalues --- 0.04771 0.04937 0.05309 0.05474 0.05597 Eigenvalues --- 0.05689 0.05877 0.06059 0.06604 0.06623 Eigenvalues --- 0.07377 0.08280 0.08336 0.09379 0.12327 Eigenvalues --- 0.13795 0.14680 0.15249 0.15955 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16028 0.16076 0.16170 0.16549 0.16907 Eigenvalues --- 0.17946 0.18975 0.20913 0.21788 0.22084 Eigenvalues --- 0.22675 0.22775 0.23207 0.23846 0.24076 Eigenvalues --- 0.24289 0.24654 0.24697 0.25023 0.25060 Eigenvalues --- 0.25199 0.25828 0.26012 0.26845 0.27450 Eigenvalues --- 0.27672 0.28666 0.29230 0.30736 0.31396 Eigenvalues --- 0.31975 0.32668 0.33874 0.34563 0.34643 Eigenvalues --- 0.34663 0.34763 0.34851 0.34977 0.35246 Eigenvalues --- 0.35476 0.35514 0.35537 0.35625 0.35669 Eigenvalues --- 0.35696 0.35749 0.35756 0.35983 0.36188 Eigenvalues --- 0.36396 0.39911 0.42134 0.42428 0.42901 Eigenvalues --- 0.43190 0.43564 0.44871 0.45697 0.46384 Eigenvalues --- 0.46773 0.47081 0.47801 0.47891 0.48170 Eigenvalues --- 0.48702 0.48952 0.49651 0.50753 0.52032 Eigenvalues --- 0.52859 0.53354 0.55394 0.56453 0.61496 Eigenvalues --- 0.63537 0.66843 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.83616357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69842 0.30158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 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-0.00000 3.14110 D98 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 -0.00000 0.00000 0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 0.00000 -0.00000 0.01479 D103 0.00561 0.00000 -0.00000 0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D105 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 -0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.037040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756045 2.566262 2 9 0 -3.543387 -1.064403 1.751913 3 9 0 -7.013213 -1.084970 -1.384364 4 8 0 -0.862906 0.247624 -1.285220 5 7 0 -2.102872 2.038669 0.692650 6 7 0 1.537951 -1.033561 0.245858 7 7 0 -1.813332 2.731638 -0.432843 8 7 0 -3.461684 3.752062 0.709169 9 7 0 8.616657 1.011305 -1.643879 10 6 0 -1.550182 -0.226180 -0.152428 11 6 0 -0.892476 -1.580424 0.255434 12 6 0 -1.404846 0.801801 0.992796 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804404 -2.536387 -0.938022 15 6 0 0.471522 -1.408341 0.874413 16 6 0 -3.957970 -0.864487 0.476854 17 6 0 -3.518055 -0.274821 -1.772119 18 6 0 2.642585 -0.990281 1.071785 19 6 0 -5.295655 -1.082365 0.208393 20 6 0 -4.853715 -0.481085 -2.094477 21 6 0 -3.089164 2.662009 1.353804 22 6 0 2.397833 -1.348088 2.366195 23 6 0 -5.720259 -0.881229 -1.093554 24 6 0 3.937132 -0.570121 0.504534 25 6 0 -2.655621 3.746367 -0.377852 26 6 0 5.120661 -0.636157 1.247388 27 6 0 3.989607 -0.091625 -0.808317 28 6 0 6.324533 -0.230052 0.700046 29 6 0 5.189463 0.316119 -1.365580 30 6 0 6.364503 0.249905 -0.612542 31 6 0 7.610712 0.671226 -1.184036 32 1 0 -1.541911 -2.019589 1.017011 33 1 0 -0.345660 1.026702 1.126257 34 1 0 -1.811781 0.414547 1.925215 35 1 0 -0.142164 -2.124420 -1.698787 36 1 0 -1.790165 -2.697938 -1.378316 37 1 0 -0.409409 -3.502326 -0.615983 38 1 0 -1.040494 1.204246 -1.362684 39 1 0 -2.815915 0.030299 -2.537547 40 1 0 -5.977902 -1.396763 0.987551 41 1 0 -5.224068 -0.337058 -3.102023 42 1 0 -3.493229 2.294091 2.286080 43 1 0 3.083716 -1.388974 3.198409 44 1 0 -2.683393 4.505153 -1.146674 45 1 0 5.108732 -1.015399 2.262806 46 1 0 3.073016 -0.043939 -1.382761 47 1 0 7.237116 -0.285458 1.282092 48 1 0 5.221906 0.687603 -2.383323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628538 4.258001 6.293799 0.000000 5 N 5.099203 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299920 8.705324 3.122459 4.784748 7 N 5.971778 4.709159 6.520019 2.792881 1.353061 8 N 7.173317 4.928725 6.355557 4.797116 2.186860 9 N 9.348713 12.794789 15.771954 9.517035 11.019217 10 C 3.870981 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691346 2.938084 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908885 4.111510 6.391802 2.806187 5.027549 15 C 1.748212 4.124051 7.824826 3.030995 4.306091 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223690 9.963737 4.401857 5.642486 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393016 4.105110 2.352099 4.136722 4.656647 21 C 5.972000 3.775044 6.077464 4.213066 1.341063 22 C 1.717333 5.979625 10.134284 5.148937 5.875988 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599897 11.123985 5.187705 6.582007 25 C 7.105360 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689284 12.424107 6.557304 7.722814 27 C 4.970611 8.015427 11.062577 4.887679 6.626414 28 C 6.081071 9.958836 13.526681 7.471862 8.727445 29 C 6.287753 9.374821 12.282862 6.053290 7.770562 30 C 6.763471 10.270557 13.466287 7.258646 8.752123 31 C 8.193882 11.663882 14.730361 8.484803 9.987271 32 H 2.772096 2.336315 6.047748 3.301753 4.109665 33 H 3.316573 3.871643 7.430924 2.586451 2.073616 34 H 3.412138 2.283810 6.344820 3.351883 2.059544 35 H 4.371219 4.959766 6.956337 2.513384 5.186006 36 H 4.780920 3.942151 5.466436 3.089468 5.179008 37 H 3.808049 4.623009 7.074195 3.836100 5.939947 38 H 5.232223 4.594774 6.396432 0.976045 2.459533 39 H 6.472752 4.486319 4.493435 2.330193 3.869903 40 H 6.911908 2.573242 2.606734 5.833754 5.187005 41 H 8.350652 5.187911 2.590514 4.760500 5.457608 42 H 5.866579 3.401079 6.105775 4.884753 2.130107 43 H 2.453443 6.790890 11.092438 6.193319 6.702855 44 H 8.044860 6.337299 7.074836 4.632486 3.131080 45 H 4.439775 8.667328 12.658919 7.060041 7.987488 46 H 4.895010 7.392179 10.139810 3.947911 5.952680 47 H 6.782488 10.818814 14.519679 8.513849 9.642842 48 H 7.109293 9.848861 12.403147 6.198737 8.058496 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606619 10.640057 12.606938 0.000000 10 C 3.216685 2.982712 4.496954 10.349899 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547749 2.433840 3.607640 10.364674 1.545770 13 C 4.662618 3.414852 4.395576 11.798543 1.534867 14 C 3.024350 5.387507 7.022746 10.091618 2.551548 15 C 1.293372 4.906007 6.490544 8.862263 2.557185 16 C 5.503371 4.284756 4.648956 12.889427 2.569216 17 C 5.496464 3.706553 4.730302 12.203352 2.549174 18 C 1.379944 5.997648 7.738437 6.860810 4.434168 19 C 6.833883 5.204265 5.194796 14.190376 3.858991 20 C 6.829040 4.725097 5.264761 13.560279 3.840554 21 C 6.024530 2.196521 1.320054 12.195784 3.602615 22 C 2.309579 6.497130 7.942997 7.766672 4.815493 23 C 7.382333 5.362223 5.460619 14.471755 4.324852 24 C 2.457185 6.696874 8.571208 5.386515 5.537193 25 C 6.389270 1.319905 1.353287 11.668232 4.129642 26 C 3.741230 7.889580 9.654159 4.826546 6.828449 27 C 2.830043 6.464201 8.520471 4.829514 5.580104 28 C 4.874759 8.733836 10.565384 3.505536 7.920724 29 C 4.213301 7.466181 9.536908 3.508047 6.869399 30 C 5.067518 8.547998 10.515036 2.591444 7.942330 31 C 6.467559 9.675856 11.647907 1.157166 9.262373 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927077 2.737089 4.160667 9.380673 2.157690 34 H 4.017208 3.305957 3.916624 11.038427 2.189878 35 H 2.791846 5.289302 7.165926 9.303372 2.824368 36 H 4.060105 5.511329 6.982411 11.051287 2.769472 37 H 3.260336 6.392719 7.981137 10.143930 3.499911 38 H 3.774065 1.948027 4.079963 9.663170 1.941808 39 H 5.275916 3.568219 4.980934 11.509332 2.712315 40 H 7.561089 6.033644 5.737530 15.024126 4.719589 41 H 7.577488 5.307969 5.861065 13.982487 4.712732 42 H 6.367774 3.225841 2.147864 12.796072 4.009180 43 H 3.351606 7.358431 8.687279 7.734502 5.835513 44 H 7.101848 2.100456 2.148729 11.838299 4.965703 45 H 4.101084 8.319963 9.929476 5.628077 7.127227 46 H 2.447075 5.699348 7.841434 5.649219 4.787577 47 H 5.840713 9.693012 11.449635 3.485115 8.903818 48 H 4.842161 7.581360 9.713864 3.489397 7.188398 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839544 4.480427 17 C 3.565002 3.642735 1.393762 3.629642 4.919932 18 C 3.675780 4.427132 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857960 5.814652 20 C 4.735191 4.803305 2.435136 4.685997 6.167030 21 C 4.902050 2.535276 3.618915 6.123391 5.429184 22 C 3.916048 4.579151 6.194218 4.752287 2.437154 23 C 5.061238 5.080181 2.790016 5.189351 6.518351 24 C 4.940433 5.536903 7.038971 5.331917 3.584672 25 C 5.646631 3.480457 4.222437 6.573720 6.157776 26 C 6.167125 6.686911 8.335222 6.594944 4.727565 27 C 5.213715 5.756939 7.038793 5.382958 4.116095 28 C 7.355705 7.803443 9.433174 7.669693 5.972981 29 C 6.573777 7.020166 8.305225 6.651770 5.500027 30 C 7.534404 7.952640 9.423999 7.698221 6.299845 31 C 8.913261 9.275556 10.725583 9.009079 7.715559 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833632 4.233314 3.104928 35 H 2.162840 4.171541 3.551869 1.089514 2.740573 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772057 3.757180 39 H 3.754303 3.879388 2.126869 3.632153 4.951606 40 H 5.141136 5.074106 3.422019 5.636635 6.450427 41 H 5.619713 5.714105 3.420740 5.390119 7.028474 42 H 5.089137 2.874171 3.928323 6.399855 5.605360 43 H 4.950541 5.459983 7.196487 5.791727 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353212 6.880541 8.607972 6.893758 4.856517 46 H 4.557367 5.139046 6.185370 4.630818 3.704618 47 H 8.295857 8.714892 10.420342 8.640697 6.870250 48 H 7.035101 7.438082 8.547823 6.985658 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736313 4.310489 6.802331 4.494542 4.988318 22 C 6.648287 7.298992 1.365074 7.994779 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900636 7.800651 1.474503 9.251726 9.167429 25 C 4.866889 4.342548 7.253156 5.534448 5.064559 26 C 9.114131 9.158351 2.509402 10.477511 10.520469 27 C 8.087828 7.571490 2.481297 9.393155 8.944844 28 C 10.304474 10.148406 3.777946 11.661772 11.524998 29 C 9.405526 8.737010 3.759524 10.694430 10.101101 30 C 10.439449 9.964182 4.269391 11.764700 11.339263 31 C 11.787764 11.184378 5.703650 13.099170 12.550644 32 H 2.731917 3.837787 4.309580 3.952575 4.797540 33 H 4.128813 4.489837 3.605662 5.458304 5.741872 34 H 2.887871 4.129997 4.747975 4.162403 5.119905 35 H 4.569597 3.850069 4.088663 5.593003 5.005580 36 H 3.391544 3.002029 5.344938 4.173269 3.848722 37 H 4.554643 4.627863 4.298093 5.514636 5.573660 38 H 4.021842 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669591 4.803010 7.064689 4.354995 5.361138 43 H 7.567515 8.338517 2.208185 8.902138 9.583407 44 H 5.752688 4.892443 7.967898 6.315099 5.520072 45 H 9.242158 9.552515 2.738803 10.605488 10.886769 46 H 7.318895 6.606597 2.665639 8.581652 7.970614 47 H 11.238934 11.180431 4.653034 12.603898 12.554986 48 H 9.739595 8.814009 4.626658 10.975831 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046460 8.836925 0.000000 24 C 7.780536 2.537805 9.793665 0.000000 25 C 2.088642 7.682491 5.596327 7.929380 0.000000 26 C 8.848188 3.028591 11.093494 1.398905 9.072953 27 C 7.897232 3.766958 9.746094 1.398316 7.685997 28 C 9.869605 4.409652 12.195001 2.419412 9.880128 29 C 9.024074 4.948629 10.978601 2.418901 8.619022 30 C 9.952717 5.211615 12.147112 2.795073 9.676930 31 C 11.175473 6.622377 13.421367 4.229350 10.747280 32 H 4.942143 4.218151 4.817566 5.690650 6.035913 33 H 3.202002 3.834558 6.119973 4.612883 3.872317 34 H 2.647508 4.584998 5.105702 6.003158 4.137294 35 H 6.396329 4.855755 5.746910 4.889900 6.521386 36 H 6.154747 5.777784 4.339027 6.393329 6.578678 37 H 7.004297 4.627607 5.941662 5.361512 7.592478 38 H 3.701544 5.678120 5.130481 5.604609 3.168739 39 H 4.705654 7.289020 3.369156 7.430909 4.301063 40 H 4.995256 8.488579 2.159434 9.961151 6.273250 41 H 5.779846 9.434881 2.139224 9.848307 5.540071 42 H 1.080634 6.926508 5.144341 8.160140 3.147575 43 H 7.610353 1.079206 9.807585 2.942074 8.491252 44 H 3.132766 8.509968 6.183728 8.503896 1.080562 45 H 9.030787 2.733193 11.337998 2.159269 9.483284 46 H 7.265219 4.026332 8.837781 2.141366 6.942157 47 H 10.738937 5.071797 13.186820 3.402283 10.810980 48 H 9.324070 5.888747 11.129048 3.401798 8.685239 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714931 4.877272 6.800924 6.111610 6.975180 34 H 7.044301 6.433080 8.253251 7.736694 8.562648 35 H 6.212262 4.690067 7.152705 5.873117 7.010996 36 H 7.674945 6.365810 8.732604 7.602625 8.704873 37 H 6.501443 5.569670 7.601690 6.818342 7.743717 38 H 6.939696 5.223842 7.781753 6.292944 7.503830 39 H 8.818114 7.022837 9.700391 8.095757 9.382641 40 H 11.127629 10.211746 12.360978 11.540417 12.554154 41 H 11.225874 9.498060 12.158839 10.577500 11.867478 42 H 9.157747 8.441551 10.260373 9.624767 10.476431 43 H 2.919308 4.307854 4.252977 5.307684 5.288935 44 H 9.647168 8.110104 10.342885 8.920638 10.012835 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292628 3.274575 0.000000 34 H 9.925559 2.612027 1.778364 0.000000 35 H 8.257584 3.057096 4.236963 4.729415 0.000000 36 H 9.988268 2.501875 4.715127 4.538870 1.774128 37 H 9.058895 2.479464 4.852996 4.875062 1.772712 38 H 8.669452 4.038252 2.590201 3.468253 3.464099 39 H 10.533629 4.296511 4.529728 4.590444 3.534866 40 H 13.915560 4.479598 6.133072 4.638601 6.465426 41 H 13.016409 5.775434 6.598262 6.122233 5.566820 42 H 11.746188 4.901634 3.585897 2.547583 6.828766 43 H 6.629023 5.152921 4.678667 5.370252 5.910136 44 H 10.984944 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840428 5.933997 7.074760 6.670537 46 H 4.598004 5.564139 4.373648 5.917276 3.842610 47 H 2.671442 8.952586 7.697049 9.098690 8.168305 48 H 2.673004 8.039924 6.590139 8.252927 6.095024 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136758 4.686482 2.431167 0.000000 40 H 4.982722 6.165454 6.055315 4.945805 0.000000 41 H 4.509613 6.275369 4.785730 2.500557 4.291371 42 H 6.422506 7.178466 4.529586 5.371302 4.634887 43 H 6.812819 5.587286 6.673639 8.349920 9.327425 44 H 7.261958 8.341005 3.693476 4.687901 7.088111 45 H 7.980194 6.702397 7.475559 9.323997 11.166251 46 H 5.540240 4.967461 4.298759 6.001545 9.453445 47 H 9.715433 8.510011 8.816626 10.758847 13.264934 48 H 7.851182 7.238143 6.366025 8.066127 11.880365 41 42 43 44 45 41 H 0.000000 42 H 6.241026 0.000000 43 H 10.479563 7.592992 0.000000 44 H 5.807360 4.162743 9.320945 0.000000 45 H 11.662260 9.216670 2.261769 10.139934 0.000000 46 H 8.478407 7.876697 4.774553 7.340724 4.286962 47 H 13.210006 11.081624 4.705397 11.281195 2.454513 48 H 10.520686 10.016871 6.327697 8.865480 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420408950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 493 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000293 -0.000001426 -0.000000985 2 9 0.000000183 -0.000001135 -0.000000275 3 9 -0.000000074 0.000000388 0.000000003 4 8 -0.000000092 0.000000634 0.000000218 5 7 -0.000000235 -0.000000568 0.000001269 6 7 0.000000152 -0.000000087 -0.000000671 7 7 0.000000165 0.000000380 0.000001893 8 7 0.000000002 -0.000000431 0.000002504 9 7 -0.000000203 0.000001289 -0.000000074 10 6 -0.000000044 0.000000067 0.000000065 11 6 0.000000115 -0.000000226 -0.000000704 12 6 0.000000083 -0.000000603 0.000000560 13 6 -0.000000053 0.000000101 0.000000058 14 6 0.000000057 0.000000444 -0.000001279 15 6 0.000000039 -0.000000355 -0.000000698 16 6 0.000000055 -0.000000460 -0.000000129 17 6 -0.000000121 0.000000791 0.000000202 18 6 0.000000159 -0.000000525 -0.000000718 19 6 0.000000101 -0.000000385 -0.000000124 20 6 -0.000000168 0.000000880 0.000000183 21 6 -0.000000042 -0.000000982 0.000001676 22 6 0.000000224 -0.000001075 -0.000000839 23 6 -0.000000000 0.000000292 0.000000047 24 6 0.000000070 -0.000000077 -0.000000562 25 6 -0.000000538 -0.000000210 0.000002086 26 6 0.000000101 -0.000000443 -0.000000712 27 6 -0.000000088 0.000000629 -0.000000251 28 6 0.000000054 -0.000000142 -0.000000494 29 6 -0.000000181 0.000001030 -0.000000208 30 6 -0.000000108 0.000000625 -0.000000306 31 6 -0.000000010 0.000001071 -0.000000235 32 1 0.000000175 -0.000000637 -0.000000921 33 1 0.000000052 -0.000000655 0.000000658 34 1 0.000000116 -0.000001162 0.000000397 35 1 -0.000000030 0.000000910 -0.000001101 36 1 0.000000046 0.000000652 -0.000001269 37 1 0.000000120 0.000000304 -0.000001818 38 1 -0.000000163 0.000000690 0.000000789 39 1 -0.000000197 0.000001242 0.000000295 40 1 0.000000148 -0.000000848 -0.000000250 41 1 -0.000000240 0.000001417 0.000000270 42 1 0.000000032 -0.000001432 0.000001540 43 1 0.000000305 -0.000001591 -0.000000962 44 1 -0.000000299 0.000000494 0.000002709 45 1 0.000000237 -0.000001004 -0.000000932 46 1 -0.000000121 0.000000923 -0.000000213 47 1 0.000000134 -0.000000369 -0.000000693 48 1 -0.000000214 0.000001571 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000000743 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 0.000000060 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 20 41 DE= -3.18D-12 DEPred=-9.04D-12 R= 3.52D-01 Trust test= 3.52D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00111 0.00156 0.00279 0.00343 0.00472 Eigenvalues --- 0.00589 0.00987 0.01174 0.01518 0.01587 Eigenvalues --- 0.01828 0.01890 0.01939 0.02102 0.02120 Eigenvalues --- 0.02172 0.02186 0.02205 0.02210 0.02227 Eigenvalues --- 0.02230 0.02232 0.02238 0.02265 0.02277 Eigenvalues --- 0.02302 0.02309 0.02337 0.02361 0.02481 Eigenvalues --- 0.02535 0.02578 0.02930 0.03380 0.03945 Eigenvalues --- 0.04760 0.04937 0.05215 0.05473 0.05600 Eigenvalues --- 0.05695 0.05882 0.06051 0.06571 0.06640 Eigenvalues --- 0.07400 0.08272 0.08333 0.09405 0.12340 Eigenvalues --- 0.14348 0.14774 0.15207 0.15962 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16049 0.16100 0.16170 0.16716 0.16955 Eigenvalues --- 0.17939 0.18939 0.20788 0.21944 0.22189 Eigenvalues --- 0.22712 0.22916 0.23144 0.23832 0.24140 Eigenvalues --- 0.24240 0.24642 0.24677 0.25017 0.25048 Eigenvalues --- 0.25246 0.25828 0.26005 0.26934 0.27464 Eigenvalues --- 0.27893 0.28623 0.29213 0.30668 0.31365 Eigenvalues --- 0.31899 0.32669 0.33834 0.34562 0.34643 Eigenvalues --- 0.34660 0.34765 0.34841 0.34989 0.35242 Eigenvalues --- 0.35474 0.35511 0.35525 0.35625 0.35664 Eigenvalues --- 0.35725 0.35740 0.35789 0.36014 0.36200 Eigenvalues --- 0.36384 0.40185 0.42128 0.42810 0.43065 Eigenvalues --- 0.43189 0.44074 0.44940 0.45821 0.46601 Eigenvalues --- 0.46708 0.47142 0.47850 0.47927 0.48261 Eigenvalues --- 0.48693 0.48992 0.50002 0.50766 0.52131 Eigenvalues --- 0.52989 0.53321 0.55396 0.56480 0.61514 Eigenvalues --- 0.64446 0.66809 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.48715462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50970 0.49030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 -0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 0.00000 0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 -0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 -0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 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2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 -0.00000 0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D1 0.00639 -0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 -0.00000 -0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 -0.00000 0.00000 0.00000 3.13134 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80332 D6 -0.72204 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.654635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.755985 2.566277 2 9 0 -3.543394 -1.064421 1.751903 3 9 0 -7.013196 -1.085001 -1.384401 4 8 0 -0.862903 0.247658 -1.285198 5 7 0 -2.102909 2.038674 0.692672 6 7 0 1.537961 -1.033545 0.245863 7 7 0 -1.813364 2.731658 -0.432811 8 7 0 -3.461752 3.752042 0.709186 9 7 0 8.616687 1.011210 -1.643916 10 6 0 -1.550185 -0.226161 -0.152416 11 6 0 -0.892468 -1.580402 0.255441 12 6 0 -1.404869 0.801814 0.992816 13 6 0 -3.031911 -0.458051 -0.478805 14 6 0 -0.804386 -2.536359 -0.938019 15 6 0 0.471529 -1.408308 0.874422 16 6 0 -3.957969 -0.864499 0.476842 17 6 0 -3.518044 -0.274809 -1.772123 18 6 0 2.642594 -0.990257 1.071790 19 6 0 -5.295650 -1.082390 0.208369 20 6 0 -4.853699 -0.481086 -2.094492 21 6 0 -3.089222 2.661990 1.353818 22 6 0 2.397838 -1.348038 2.366206 23 6 0 -5.720247 -0.881249 -1.093579 24 6 0 3.937144 -0.570119 0.504531 25 6 0 -2.655675 3.746369 -0.377825 26 6 0 5.120674 -0.636161 1.247383 27 6 0 3.989623 -0.091641 -0.808326 28 6 0 6.324550 -0.230080 0.700032 29 6 0 5.189483 0.316080 -1.365598 30 6 0 6.364525 0.249859 -0.612562 31 6 0 7.610738 0.671153 -1.184066 32 1 0 -1.541899 -2.019575 1.017016 33 1 0 -0.345687 1.026728 1.126287 34 1 0 -1.811807 0.414549 1.925230 35 1 0 -0.142152 -2.124381 -1.698782 36 1 0 -1.790145 -2.697920 -1.378312 37 1 0 -0.409378 -3.502294 -0.615985 38 1 0 -1.040503 1.204278 -1.362658 39 1 0 -2.815902 0.030325 -2.537543 40 1 0 -5.977899 -1.396803 0.987520 41 1 0 -5.224047 -0.337055 -3.102040 42 1 0 -3.493295 2.294058 2.286084 43 1 0 3.083719 -1.388913 3.198421 44 1 0 -2.683450 4.505161 -1.146641 45 1 0 5.108743 -1.015391 2.262806 46 1 0 3.073031 -0.043950 -1.382769 47 1 0 7.237135 -0.285492 1.282076 48 1 0 5.221928 0.687550 -2.383345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729063 4.677216 0.000000 4 O 4.628521 4.258001 6.293801 0.000000 5 N 5.099182 3.581364 6.179199 2.942333 0.000000 6 N 2.557395 5.299932 8.705325 3.122463 4.784778 7 N 5.971753 4.709160 6.520019 2.792883 1.353061 8 N 7.173297 4.928716 6.355537 4.797113 2.186860 9 N 9.348714 12.794819 15.771958 9.517053 11.019304 10 C 3.870969 2.881318 5.665676 1.407145 2.479750 11 C 2.835720 3.087563 6.355928 2.390867 3.841100 12 C 3.691326 2.938083 6.376877 2.406276 1.451610 13 C 5.019694 2.367564 4.130835 2.419275 2.910162 14 C 3.908896 4.111502 6.391793 2.806191 5.027549 15 C 1.748213 4.124056 7.824826 3.030989 4.306095 16 C 5.219905 1.355589 3.584307 3.731101 3.451991 17 C 6.257879 3.611493 3.608715 2.749517 3.664700 18 C 2.536379 6.223705 9.963740 4.401856 5.642513 19 C 6.516372 2.335214 2.342410 4.863026 4.491012 20 C 7.393015 4.105110 2.352099 4.136723 4.656643 21 C 5.971981 3.775034 6.077447 4.213063 1.341063 22 C 1.717333 5.979636 10.134288 5.148926 5.875991 23 C 7.477734 3.587340 1.340824 4.990485 4.980138 24 C 3.983456 7.599916 11.123988 5.187710 6.582055 25 C 7.105337 5.335493 6.583564 4.034642 2.089913 26 C 4.708383 8.689305 12.424111 6.557308 7.722862 27 C 4.970611 8.015449 11.062578 4.887692 6.626476 28 C 6.081072 9.958860 13.526685 7.471871 8.727507 29 C 6.287753 9.374846 12.282864 6.053306 7.770636 30 C 6.763472 10.270583 13.466291 7.258660 8.752196 31 C 8.193883 11.663910 14.730365 8.484820 9.987352 32 H 2.772098 2.336313 6.047753 3.301753 4.109661 33 H 3.316547 3.871644 7.430923 2.586449 2.073617 34 H 3.412122 2.283810 6.344821 3.351883 2.059544 35 H 4.371230 4.959757 6.956320 2.513385 5.186006 36 H 4.780929 3.942137 5.466425 3.089479 5.179008 37 H 3.808067 4.623005 7.074191 3.836102 5.939946 38 H 5.232203 4.594774 6.396431 0.976045 2.459534 39 H 6.472746 4.486319 4.493435 2.330195 3.869899 40 H 6.911913 2.573242 2.606735 5.833754 5.187001 41 H 8.350650 5.187911 2.590514 4.760502 5.457603 42 H 5.866564 3.401065 6.105752 4.884749 2.130107 43 H 2.453444 6.790902 11.092444 6.193306 6.702854 44 H 8.044836 6.337294 7.074825 4.632485 3.131079 45 H 4.439776 8.667347 12.658924 7.060041 7.987525 46 H 4.895009 7.392199 10.139810 3.947927 5.952742 47 H 6.782489 10.818839 14.519684 8.513857 9.642903 48 H 7.109293 9.848886 12.403148 6.198758 8.058577 6 7 8 9 10 6 N 0.000000 7 N 5.086131 0.000000 8 N 6.936399 2.250005 0.000000 9 N 7.606619 10.640145 12.607059 0.000000 10 C 3.216696 2.982713 4.496949 10.349924 0.000000 11 C 2.491209 4.462689 5.936503 10.037331 1.559778 12 C 3.547778 2.433840 3.607639 10.364737 1.545770 13 C 4.662624 3.414852 4.395563 11.798561 1.534867 14 C 3.024337 5.387511 7.022739 10.091588 2.551549 15 C 1.293372 4.906008 6.490548 8.862262 2.557185 16 C 5.503378 4.284757 4.648942 12.889448 2.569215 17 C 5.496465 3.706553 4.730284 12.203359 2.549174 18 C 1.379944 5.997669 7.738470 6.860810 4.434176 19 C 6.833888 5.204266 5.194779 14.190393 3.858990 20 C 6.829039 4.725097 5.264741 13.560282 3.840554 21 C 6.024563 2.196521 1.320053 12.195892 3.602610 22 C 2.309579 6.497126 7.943005 7.766673 4.815491 23 C 7.382335 5.362223 5.460599 14.471763 4.324852 24 C 2.457185 6.696916 8.571267 5.386515 5.537207 25 C 6.389299 1.319905 1.353287 11.668342 4.129639 26 C 3.741229 7.889622 9.654223 4.826546 6.828462 27 C 2.830043 6.464262 8.520547 4.829514 5.580124 28 C 4.874758 8.733893 10.565467 3.505536 7.920741 29 C 4.213301 7.466256 9.537003 3.508047 6.869422 30 C 5.067518 8.548070 10.515133 2.591444 7.942352 31 C 6.467559 9.675938 11.648018 1.157166 9.262396 32 H 3.324525 4.974927 6.090333 10.929917 2.141021 33 H 2.927114 2.737087 4.160670 9.380747 2.157690 34 H 4.017237 3.305956 3.916624 11.038491 2.189878 35 H 2.791835 5.289305 7.165920 9.303343 2.824366 36 H 4.060095 5.511336 6.982401 11.051260 2.769475 37 H 3.260312 6.392721 7.981131 10.143876 3.499912 38 H 3.774078 1.948030 4.079961 9.663213 1.941808 39 H 5.275916 3.568218 4.980918 11.509335 2.712316 40 H 7.561095 6.033645 5.737514 15.024144 4.719588 41 H 7.577486 5.307969 5.861044 13.982483 4.712732 42 H 6.367808 3.225841 2.147864 12.796182 4.009173 43 H 3.351606 7.358422 8.687284 7.734504 5.835509 44 H 7.101876 2.100457 2.148729 11.838415 4.965701 45 H 4.101083 8.319993 9.929528 5.628078 7.127236 46 H 2.447076 5.699410 7.841506 5.649220 4.787597 47 H 5.840711 9.693068 11.449719 3.485116 8.903835 48 H 4.842161 7.581445 9.713968 3.489397 7.188423 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902832 3.080926 0.000000 15 C 1.507727 2.901642 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391418 3.839536 4.480430 17 C 3.565002 3.642734 1.393762 3.629639 4.919930 18 C 3.675780 4.427156 5.906572 4.279186 2.219740 19 C 4.431507 4.393605 2.446737 4.857951 5.814654 20 C 4.735191 4.803304 2.435135 4.685991 6.167029 21 C 4.902046 2.535276 3.618902 6.123384 5.429190 22 C 3.916048 4.579154 6.194219 4.752289 2.437154 23 C 5.061237 5.080180 2.790016 5.189342 6.518351 24 C 4.940432 5.536942 7.038980 5.331900 3.584672 25 C 5.646628 3.480457 4.222428 6.573717 6.157777 26 C 6.167123 6.686949 8.335232 6.594928 4.727564 27 C 5.213714 5.756988 7.038805 5.382935 4.116095 28 C 7.355704 7.803490 9.433186 7.669672 5.972980 29 C 6.573776 7.020223 8.305239 6.651744 5.500027 30 C 7.534402 7.952696 9.424013 7.698195 6.299844 31 C 8.913259 9.275616 10.725599 9.009051 7.715559 32 H 1.092992 2.824818 2.626019 2.152476 2.108998 33 H 2.802582 1.090994 3.463624 4.143350 2.580829 34 H 2.759204 1.088562 2.833632 4.233314 3.104936 35 H 2.162840 4.171543 3.551860 1.089514 2.740574 36 H 2.173435 4.244858 2.714425 1.091641 3.442830 37 H 2.164816 4.701552 4.020437 1.092139 2.717000 38 H 3.224066 2.417229 2.740482 3.772060 3.757176 39 H 3.754304 3.879387 2.126869 3.632154 4.951603 40 H 5.141134 5.074105 3.422018 5.636624 6.450430 41 H 5.619713 5.714104 3.420740 5.390114 7.028472 42 H 5.089131 2.874171 3.928307 6.399844 5.605367 43 H 4.950541 5.459982 7.196488 5.791730 3.496411 44 H 6.496732 4.463947 5.020051 7.290913 7.000550 45 H 6.353210 6.880570 8.607979 6.893745 4.856516 46 H 4.557367 5.139096 6.185381 4.630795 3.704618 47 H 8.295855 8.714937 10.420354 8.640676 6.870249 48 H 7.035100 7.438143 8.547838 6.985630 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628515 6.822988 0.000000 19 C 1.381646 2.781082 7.985594 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736300 4.310474 6.802365 4.494526 4.988301 22 C 6.648293 7.298990 1.365074 7.994786 8.557700 23 C 2.360535 2.382831 8.639318 1.384127 1.383062 24 C 7.900648 7.800654 1.474503 9.251737 9.167430 25 C 4.866881 4.342536 7.253183 5.534438 5.064546 26 C 9.114145 9.158354 2.509402 10.477523 10.520470 27 C 8.087842 7.571494 2.481297 9.393165 8.944844 28 C 10.304490 10.148410 3.777946 11.661785 11.525000 29 C 9.405543 8.737015 3.759524 10.694443 10.101102 30 C 10.439467 9.964187 4.269391 11.764714 11.339265 31 C 11.787783 11.184384 5.703650 13.099185 12.550646 32 H 2.731920 3.837793 4.309580 3.952578 4.797546 33 H 4.128813 4.489836 3.605693 5.458304 5.741872 34 H 2.887872 4.129997 4.748002 4.162404 5.119905 35 H 4.569585 3.850058 4.088657 5.592988 5.005565 36 H 3.391532 3.002031 5.344931 4.173255 3.848718 37 H 4.554639 4.627863 4.298075 5.514631 5.573659 38 H 4.021842 2.914374 4.930286 5.079691 4.232789 39 H 3.345376 1.082579 6.622994 3.863588 2.147196 40 H 2.150408 3.863338 8.630485 1.082310 3.406048 41 H 3.832694 2.164024 8.929253 3.394033 1.083077 42 H 3.669573 4.802993 7.064727 4.354973 5.361117 43 H 7.567522 8.338514 2.208185 8.902146 9.583407 44 H 5.752681 4.892432 7.967923 6.315091 5.520060 45 H 9.242170 9.552516 2.738803 10.605499 10.886771 46 H 7.318908 6.606600 2.665639 8.581661 7.970613 47 H 11.238951 11.180435 4.653033 12.603912 12.554988 48 H 9.739612 8.814014 4.626658 10.975843 10.147286 21 22 23 24 25 21 C 0.000000 22 C 6.871178 0.000000 23 C 5.046443 8.836929 0.000000 24 C 7.780594 2.537805 9.793669 0.000000 25 C 2.088642 7.682492 5.596315 7.929431 0.000000 26 C 8.848250 3.028592 11.093500 1.398904 9.073008 27 C 7.897303 3.766957 9.746097 1.398316 7.686068 28 C 9.869682 4.409652 12.195007 2.419412 9.880201 29 C 9.024160 4.948629 10.978606 2.418901 8.619111 30 C 9.952806 5.211616 12.147118 2.795074 9.677018 31 C 11.175573 6.622378 13.421375 4.229351 10.747382 32 H 4.942135 4.218152 4.817571 5.690649 6.035908 33 H 3.202005 3.834559 6.119973 4.612932 3.872318 34 H 2.647507 4.585007 5.105703 6.003198 4.137293 35 H 6.396323 4.855758 5.746894 4.889885 6.521383 36 H 6.154736 5.777785 4.339016 6.393315 6.578676 37 H 7.004291 4.627607 5.941658 5.361480 7.592476 38 H 3.701542 5.678110 5.130480 5.604627 3.168738 39 H 4.705641 7.289014 3.369156 7.430907 4.301051 40 H 4.995241 8.488588 2.159434 9.961163 6.273241 41 H 5.779828 9.434879 2.139224 9.848304 5.540057 42 H 1.080634 6.926525 5.144318 8.160200 3.147575 43 H 7.610360 1.079206 9.807589 2.942075 8.491249 44 H 3.132766 8.509967 6.183717 8.503946 1.080562 45 H 9.030837 2.733194 11.338004 2.159269 9.483326 46 H 7.265286 4.026332 8.837784 2.141366 6.942226 47 H 10.739015 5.071798 13.186827 3.402283 10.811053 48 H 9.324164 5.888747 11.129053 3.401798 8.685339 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808582 6.135678 8.073648 7.512898 8.385547 33 H 5.714977 4.877334 6.800980 6.111678 6.975246 34 H 7.044342 6.433128 8.253300 7.736750 8.562704 35 H 6.212248 4.690043 7.152686 5.873090 7.010972 36 H 7.674930 6.365791 8.732584 7.602602 8.704850 37 H 6.501411 5.569629 7.601650 6.818295 7.743670 38 H 6.939714 5.223873 7.781779 6.292982 7.503865 39 H 8.818113 7.022837 9.700390 8.095758 9.382643 40 H 11.127643 10.211758 12.360993 11.540431 12.554170 41 H 11.225872 9.498056 12.158836 10.577495 11.867475 42 H 9.157814 8.441623 10.260455 9.624854 10.476522 43 H 2.919310 4.307853 4.252979 5.307684 5.288937 44 H 9.647222 8.110176 10.342958 8.920729 10.012926 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790585 0.000000 33 H 8.292700 3.274572 0.000000 34 H 9.925619 2.612022 1.778364 0.000000 35 H 8.257557 3.057097 4.236972 4.729416 0.000000 36 H 9.988243 2.501874 4.715132 4.538867 1.774128 37 H 9.058844 2.479466 4.853000 4.875063 1.772712 38 H 8.669492 4.038252 2.590200 3.468254 3.464100 39 H 10.533631 4.296518 4.529727 4.590444 3.534858 40 H 13.915577 4.479599 6.133072 4.638601 6.465411 41 H 13.016405 5.775440 6.598261 6.122233 5.566806 42 H 11.746290 4.901624 3.585902 2.547582 6.828758 43 H 6.629025 5.152922 4.678663 5.370258 5.910140 44 H 10.985050 6.968266 4.767686 5.189341 7.121368 45 H 4.580976 6.840425 5.934032 7.074793 6.670527 46 H 4.598005 5.564139 4.373711 5.917323 3.842584 47 H 2.671443 8.952583 7.697102 9.098739 8.168286 48 H 2.673004 8.039922 6.590213 8.252986 6.094993 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973583 4.807043 0.000000 39 H 3.136768 4.686485 2.431165 0.000000 40 H 4.982705 6.165448 6.055315 4.945805 0.000000 41 H 4.509612 6.275368 4.785729 2.500557 4.291371 42 H 6.422489 7.178458 4.529584 5.371288 4.634866 43 H 6.812822 5.587290 6.673626 8.349913 9.327437 44 H 7.261959 8.341004 3.693476 4.687890 7.088104 45 H 7.980182 6.702372 7.475570 9.323994 11.166264 46 H 5.540222 4.967421 4.298794 6.001546 9.453455 47 H 9.715413 8.509972 8.816650 10.758847 13.264950 48 H 7.851157 7.238092 6.366071 8.066129 11.880378 41 42 43 44 45 41 H 0.000000 42 H 6.241005 0.000000 43 H 10.479561 7.593007 0.000000 44 H 5.807346 4.162742 9.320940 0.000000 45 H 11.662258 9.216727 2.261773 10.139975 0.000000 46 H 8.478402 7.876764 4.774552 7.340793 4.286962 47 H 13.210003 11.081708 4.705399 11.281269 2.454513 48 H 10.520681 10.016964 6.327697 8.865585 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748658 0.0628841 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8412051375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3451 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2355 2249. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000316 -0.000001371 -0.000000937 2 9 0.000000133 -0.000001099 -0.000000397 3 9 0.000000044 0.000000405 0.000000063 4 8 -0.000000253 0.000000645 0.000000154 5 7 0.000000131 -0.000000735 0.000001435 6 7 0.000000289 0.000000112 -0.000000829 7 7 -0.000000355 0.000000050 0.000001436 8 7 -0.000000221 -0.000000443 0.000002110 9 7 0.000000010 0.000001435 -0.000000166 10 6 0.000000094 0.000000039 -0.000000049 11 6 0.000000047 -0.000000159 -0.000000518 12 6 -0.000000095 -0.000000564 0.000000664 13 6 0.000000028 0.000000130 -0.000000058 14 6 0.000000132 0.000000417 -0.000001321 15 6 0.000000146 -0.000000714 -0.000000631 16 6 -0.000000108 -0.000000576 0.000000189 17 6 -0.000000159 0.000000747 0.000000140 18 6 -0.000000120 -0.000000530 -0.000000824 19 6 0.000000377 -0.000000364 0.000000111 20 6 -0.000000104 0.000000911 0.000000208 21 6 0.000000033 -0.000000935 0.000001887 22 6 0.000000290 -0.000001210 -0.000000815 23 6 -0.000000252 0.000000341 -0.000000313 24 6 0.000000016 -0.000000007 -0.000000593 25 6 -0.000000219 0.000000363 0.000002518 26 6 0.000000210 -0.000000554 -0.000000554 27 6 -0.000000057 0.000000674 -0.000000361 28 6 0.000000220 -0.000000070 -0.000000415 29 6 -0.000000161 0.000001021 -0.000000277 30 6 -0.000000042 0.000000707 -0.000000433 31 6 -0.000000467 0.000000841 0.000000014 32 1 0.000000201 -0.000000594 -0.000001009 33 1 0.000000006 -0.000000627 0.000000657 34 1 0.000000166 -0.000001198 0.000000411 35 1 -0.000000039 0.000000906 -0.000001098 36 1 0.000000017 0.000000682 -0.000001252 37 1 0.000000083 0.000000350 -0.000001776 38 1 -0.000000117 0.000000662 0.000000832 39 1 -0.000000187 0.000001203 0.000000294 40 1 0.000000076 -0.000000850 -0.000000253 41 1 -0.000000253 0.000001414 0.000000273 42 1 0.000000114 -0.000001454 0.000001586 43 1 0.000000286 -0.000001579 -0.000000941 44 1 -0.000000262 0.000000426 0.000002677 45 1 0.000000222 -0.000000950 -0.000000998 46 1 -0.000000070 0.000000881 -0.000000189 47 1 0.000000097 -0.000000332 -0.000000692 48 1 -0.000000241 0.000001554 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000748 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 0.000000072 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 20 42 DE= 6.64D-11 DEPred=-1.65D-11 R=-4.01D+00 Trust test=-4.01D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00114 0.00224 0.00307 0.00348 0.00521 Eigenvalues --- 0.00581 0.01000 0.01187 0.01518 0.01581 Eigenvalues --- 0.01826 0.01872 0.01967 0.02097 0.02120 Eigenvalues --- 0.02172 0.02189 0.02209 0.02210 0.02224 Eigenvalues --- 0.02229 0.02231 0.02238 0.02264 0.02275 Eigenvalues --- 0.02302 0.02309 0.02335 0.02363 0.02482 Eigenvalues --- 0.02536 0.02588 0.02916 0.03364 0.03955 Eigenvalues --- 0.04794 0.04936 0.05214 0.05476 0.05597 Eigenvalues --- 0.05692 0.05870 0.06045 0.06581 0.06679 Eigenvalues --- 0.07384 0.08273 0.08331 0.09410 0.12352 Eigenvalues --- 0.14276 0.14569 0.15111 0.15966 0.15987 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16051 0.16081 0.16198 0.16571 0.16933 Eigenvalues --- 0.17929 0.18952 0.20901 0.21857 0.22116 Eigenvalues --- 0.22703 0.22794 0.23166 0.23821 0.24119 Eigenvalues --- 0.24254 0.24643 0.24760 0.25012 0.25041 Eigenvalues --- 0.25220 0.25835 0.26043 0.26862 0.27421 Eigenvalues --- 0.27703 0.28682 0.29285 0.30716 0.31358 Eigenvalues --- 0.31966 0.32670 0.33812 0.34575 0.34646 Eigenvalues --- 0.34700 0.34750 0.34836 0.34990 0.35250 Eigenvalues --- 0.35477 0.35512 0.35540 0.35631 0.35670 Eigenvalues --- 0.35727 0.35744 0.35770 0.35989 0.36214 Eigenvalues --- 0.36356 0.40177 0.42129 0.42731 0.42956 Eigenvalues --- 0.43203 0.43761 0.44868 0.45840 0.46507 Eigenvalues --- 0.46774 0.47089 0.47849 0.47939 0.48246 Eigenvalues --- 0.48676 0.48999 0.49735 0.50734 0.52097 Eigenvalues --- 0.52943 0.53334 0.55453 0.56489 0.61543 Eigenvalues --- 0.64031 0.66906 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.18846619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13535853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 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D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00001 0.00001 -3.13306 D87 3.13787 -0.00000 0.00000 -0.00001 -0.00001 3.13786 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02423 -0.00000 0.00000 0.00005 0.00005 -3.02417 D90 0.11825 0.00000 0.00000 0.00006 0.00006 0.11831 D91 0.12372 0.00000 0.00000 0.00007 0.00007 0.12378 D92 -3.01699 0.00000 0.00000 0.00007 0.00007 -3.01692 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 0.00000 0.00001 0.00001 -3.13509 D102 0.01478 0.00000 0.00000 0.00001 0.00001 0.01480 D103 0.00561 0.00000 0.00000 0.00001 0.00001 0.00562 D104 -3.12769 -0.00000 0.00000 0.00001 0.00001 -3.12768 D105 3.13609 -0.00000 0.00000 -0.00001 -0.00001 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00001 -0.00001 -0.00396 D107 -0.00464 -0.00000 0.00000 -0.00001 -0.00001 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-4.301044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756089 2.566259 2 9 0 -3.543380 -1.064381 1.751928 3 9 0 -7.013229 -1.084950 -1.384323 4 8 0 -0.862908 0.247579 -1.285244 5 7 0 -2.102836 2.038668 0.692610 6 7 0 1.537941 -1.033575 0.245861 7 7 0 -1.813292 2.731616 -0.432896 8 7 0 -3.461614 3.752087 0.709118 9 7 0 8.616622 1.011411 -1.643839 10 6 0 -1.550180 -0.226202 -0.152439 11 6 0 -0.892485 -1.580446 0.255439 12 6 0 -1.404825 0.801794 0.992769 13 6 0 -3.031917 -0.458069 -0.478801 14 6 0 -0.804422 -2.536424 -0.938006 15 6 0 0.471516 -1.408367 0.874416 16 6 0 -3.957970 -0.864476 0.476870 17 6 0 -3.518065 -0.274844 -1.772115 18 6 0 2.642577 -0.990301 1.071786 19 6 0 -5.295659 -1.082343 0.208421 20 6 0 -4.853729 -0.481098 -2.094460 21 6 0 -3.089108 2.662036 1.353765 22 6 0 2.397830 -1.348124 2.366193 23 6 0 -5.720271 -0.881220 -1.093525 24 6 0 3.937119 -0.570122 0.504540 25 6 0 -2.655562 3.746362 -0.377912 26 6 0 5.120662 -0.636234 1.247365 27 6 0 3.989575 -0.091527 -0.808276 28 6 0 6.324529 -0.230103 0.700031 29 6 0 5.189426 0.316244 -1.365531 30 6 0 6.364480 0.249957 -0.612520 31 6 0 7.610683 0.671307 -1.184005 32 1 0 -1.541923 -2.019597 1.017022 33 1 0 -0.345636 1.026683 1.126223 34 1 0 -1.811761 0.414558 1.925195 35 1 0 -0.142176 -2.124474 -1.698774 36 1 0 -1.790184 -2.697968 -1.378299 37 1 0 -0.409440 -3.502364 -0.615954 38 1 0 -1.040481 1.204203 -1.362716 39 1 0 -2.815927 0.030258 -2.537551 40 1 0 -5.977904 -1.396725 0.987588 41 1 0 -5.224089 -0.337079 -3.102005 42 1 0 -3.493172 2.294140 2.286050 43 1 0 3.083714 -1.389009 3.198405 44 1 0 -2.683327 4.505137 -1.146744 45 1 0 5.108747 -1.015561 2.262752 46 1 0 3.072973 -0.043786 -1.382700 47 1 0 7.237123 -0.285568 1.282054 48 1 0 5.221854 0.687806 -2.383245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628556 4.258002 6.293798 0.000000 5 N 5.099228 3.581373 6.179207 2.942333 0.000000 6 N 2.557396 5.299906 8.705323 3.122454 4.784717 7 N 5.971802 4.709167 6.520025 2.792878 1.353061 8 N 7.173342 4.928743 6.355579 4.797117 2.186860 9 N 9.348711 12.794757 15.771947 9.517013 11.019121 10 C 3.870993 2.881320 5.665676 1.407145 2.479752 11 C 2.835718 3.087563 6.355930 2.390869 3.841101 12 C 3.691370 2.938085 6.376877 2.406278 1.451610 13 C 5.019704 2.367564 4.130835 2.419274 2.910170 14 C 3.908873 4.111514 6.391811 2.806184 5.027549 15 C 1.748212 4.124044 7.824825 3.031002 4.306087 16 C 5.219906 1.355589 3.584306 3.731101 3.452001 17 C 6.257889 3.611494 3.608715 2.749514 3.664707 18 C 2.536378 6.223675 9.963734 4.401859 5.642461 19 C 6.516367 2.335213 2.342410 4.863024 4.491021 20 C 7.393019 4.105111 2.352099 4.136720 4.656650 21 C 5.972024 3.775060 6.077479 4.213068 1.341063 22 C 1.717333 5.979616 10.134282 5.148949 5.875988 23 C 7.477732 3.587340 1.340824 4.990482 4.980147 24 C 3.983455 7.599877 11.123981 5.187699 6.581960 25 C 7.105385 5.335511 6.583593 4.034643 2.089914 26 C 4.708382 8.689275 12.424106 6.557312 7.722808 27 C 4.970609 8.015391 11.062568 4.887647 6.626300 28 C 6.081071 9.958821 13.526680 7.471864 8.727419 29 C 6.287750 9.374783 12.282853 6.053256 7.770441 30 C 6.763469 10.270529 13.466281 7.258629 8.752044 31 C 8.193879 11.663851 14.730355 8.484783 9.987181 32 H 2.772094 2.336312 6.047744 3.301753 4.109669 33 H 3.316599 3.871643 7.430923 2.586455 2.073616 34 H 3.412160 2.283809 6.344816 3.351884 2.059545 35 H 4.371207 4.959771 6.956353 2.513383 5.186005 36 H 4.780911 3.942160 5.466448 3.089457 5.179009 37 H 3.808028 4.623009 7.074200 3.836099 5.939947 38 H 5.232241 4.594777 6.396436 0.976045 2.459531 39 H 6.472760 4.486318 4.493436 2.330190 3.869903 40 H 6.911904 2.573242 2.606734 5.833753 5.187012 41 H 8.350656 5.187911 2.590514 4.760498 5.457610 42 H 5.866602 3.401099 6.105792 4.884756 2.130107 43 H 2.453444 6.790880 11.092434 6.193332 6.702856 44 H 8.044884 6.337312 7.074855 4.632484 3.131080 45 H 4.439775 8.667330 12.658920 7.060061 7.987527 46 H 4.895007 7.392133 10.139797 3.947855 5.952522 47 H 6.782488 10.818807 14.519680 8.513858 9.642839 48 H 7.109290 9.848814 12.403135 6.198689 8.058337 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.936334 2.250005 0.000000 9 N 7.606620 10.639953 12.606804 0.000000 10 C 3.216674 2.982712 4.496959 10.349871 0.000000 11 C 2.491210 4.462687 5.936511 10.037335 1.559778 12 C 3.547722 2.433840 3.607640 10.364606 1.545770 13 C 4.662611 3.414856 4.395589 11.798523 1.534867 14 C 3.024362 5.387505 7.022753 10.091651 2.551548 15 C 1.293373 4.906003 6.490541 8.862263 2.557186 16 C 5.503362 4.284763 4.648975 12.889404 2.569217 17 C 5.496463 3.706556 4.730315 12.203342 2.549174 18 C 1.379943 5.997625 7.738406 6.860809 4.434161 19 C 6.833877 5.204272 5.194818 14.190358 3.858991 20 C 6.829040 4.725101 5.264778 13.560274 3.840554 21 C 6.024499 2.196521 1.320054 12.195668 3.602620 22 C 2.309579 6.497133 7.942993 7.766668 4.815496 23 C 7.382331 5.362229 5.460640 14.471745 4.324852 24 C 2.457185 6.696827 8.571149 5.386514 5.537179 25 C 6.389238 1.319905 1.353287 11.668105 4.129645 26 C 3.741226 7.889576 9.654146 4.826545 6.828448 27 C 2.830048 6.464079 8.520333 4.829514 5.580067 28 C 4.874757 8.733810 10.565345 3.505535 7.920717 29 C 4.213305 7.466049 9.536753 3.508047 6.869361 30 C 5.067519 8.547915 10.514930 2.591444 7.942307 31 C 6.467560 9.675761 11.647784 1.157166 9.262346 32 H 3.324528 4.974930 6.090349 10.929923 2.141021 33 H 2.927041 2.737090 4.160663 9.380595 2.157689 34 H 4.017183 3.305957 3.916626 11.038362 2.189877 35 H 2.791856 5.289299 7.165932 9.303405 2.824370 36 H 4.060113 5.511325 6.982421 11.051318 2.769470 37 H 3.260358 6.392717 7.981143 10.143989 3.499911 38 H 3.774047 1.948023 4.079963 9.663118 1.941808 39 H 5.275917 3.568219 4.980942 11.509326 2.712314 40 H 7.561082 6.033653 5.737554 15.024105 4.719589 41 H 7.577491 5.307973 5.861080 13.982488 4.712732 42 H 6.367744 3.225841 2.147864 12.795958 4.009186 43 H 3.351606 7.358435 8.687275 7.734495 5.835517 44 H 7.101816 2.100456 2.148729 11.838162 4.965705 45 H 4.101076 8.320005 9.929518 5.628078 7.127240 46 H 2.447083 5.699173 7.841249 5.649220 4.787522 47 H 5.840709 9.693012 11.449624 3.485114 8.903819 48 H 4.842166 7.581181 9.713658 3.489397 7.188349 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155763 3.092112 1.391419 3.839550 4.480424 17 C 3.565003 3.642735 1.393762 3.629647 4.919934 18 C 3.675779 4.427111 5.906561 4.279201 2.219739 19 C 4.431508 4.393605 2.446737 4.857968 5.814649 20 C 4.735193 4.803304 2.435136 4.686005 6.167032 21 C 4.902054 2.535277 3.618926 6.123398 5.429181 22 C 3.916048 4.579152 6.194218 4.752285 2.437154 23 C 5.061239 5.080180 2.790016 5.189360 6.518350 24 C 4.940433 5.536866 7.038961 5.331932 3.584672 25 C 5.646632 3.480457 4.222447 6.573722 6.157773 26 C 6.167121 6.686907 8.335222 6.594937 4.727562 27 C 5.213720 5.756852 7.038768 5.383007 4.116098 28 C 7.355703 7.803424 9.433169 7.669695 5.972979 29 C 6.573782 7.020077 8.305198 6.651820 5.500029 30 C 7.534405 7.952583 9.423982 7.698248 6.299844 31 C 8.913262 9.275492 10.725564 9.009109 7.715559 32 H 1.092992 2.824824 2.626011 2.152475 2.108998 33 H 2.802576 1.090993 3.463624 4.143340 2.580817 34 H 2.759202 1.088562 2.833629 4.233314 3.104923 35 H 2.162840 4.171539 3.551878 1.089514 2.740571 36 H 2.173435 4.244856 2.714433 1.091642 3.442830 37 H 2.164816 4.701549 4.020439 1.092139 2.717004 38 H 3.224066 2.417228 2.740487 3.772054 3.757181 39 H 3.754303 3.879386 2.126868 3.632156 4.951610 40 H 5.141136 5.074107 3.422019 5.636642 6.450423 41 H 5.619715 5.714104 3.420740 5.390127 7.028477 42 H 5.089143 2.874172 3.928335 6.399865 5.605356 43 H 4.950541 5.459985 7.196488 5.791724 3.496410 44 H 6.496734 4.463948 5.020067 7.290915 7.000546 45 H 6.353202 6.880571 8.607979 6.893725 4.856510 46 H 4.557376 5.138924 6.185333 4.630896 3.704623 47 H 8.295853 8.714891 10.420343 8.640687 6.870247 48 H 7.035109 7.437967 8.547788 6.985728 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628497 6.822988 0.000000 19 C 1.381645 2.781082 7.985578 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736329 4.310498 6.802301 4.494559 4.988330 22 C 6.648282 7.298996 1.365074 7.994773 8.557703 23 C 2.360535 2.382831 8.639311 1.384128 1.383062 24 C 7.900622 7.800648 1.474503 9.251716 9.167428 25 C 4.866903 4.342558 7.253129 5.534464 5.064572 26 C 9.114127 9.158355 2.509402 10.477507 10.520472 27 C 8.087801 7.571476 2.481297 9.393134 8.944835 28 C 10.304465 10.148407 3.777946 11.661765 11.525000 29 C 9.405497 8.736995 3.759523 10.694408 10.101092 30 C 10.439430 9.964174 4.269390 11.764684 11.339259 31 C 11.787742 11.184369 5.703649 13.099152 12.550639 32 H 2.731913 3.837783 4.309580 3.952571 4.797537 33 H 4.128813 4.489837 3.605636 5.458304 5.741873 34 H 2.887869 4.129994 4.747954 4.162400 5.119902 35 H 4.569606 3.850083 4.088667 5.593015 5.005595 36 H 3.391553 3.002031 5.344943 4.173281 3.848728 37 H 4.554644 4.627866 4.298108 5.514638 5.573665 38 H 4.021846 2.914380 4.930270 5.079695 4.232794 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630467 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669609 4.803020 7.064659 4.355014 5.361150 43 H 7.567510 8.338520 2.208185 8.902132 9.583409 44 H 5.752702 4.892453 7.967871 6.315116 5.520086 45 H 9.242162 9.552523 2.738801 10.605489 10.886775 46 H 7.318858 6.606574 2.665639 8.581624 7.970600 47 H 11.238931 11.180436 4.653034 12.603895 12.554991 48 H 9.739559 8.813987 4.626657 10.975803 10.147271 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046475 8.836924 0.000000 24 C 7.780482 2.537804 9.793660 0.000000 25 C 2.088642 7.682491 5.596343 7.929325 0.000000 26 C 8.848177 3.028592 11.093494 1.398905 9.072945 27 C 7.897107 3.766954 9.746081 1.398316 7.685861 28 C 9.869569 4.409651 12.194999 2.419412 9.880094 29 C 9.023937 4.948625 10.978587 2.418901 8.618870 30 C 9.952624 5.211612 12.147103 2.795072 9.676830 31 C 11.175366 6.622374 13.421358 4.229350 10.747164 32 H 4.942152 4.218150 4.817562 5.690651 6.035918 33 H 3.201998 3.834559 6.119973 4.612837 3.872316 34 H 2.647509 4.584996 5.105699 6.003123 4.137295 35 H 6.396334 4.855750 5.746925 4.889913 6.521387 36 H 6.154756 5.777782 4.339038 6.393341 6.578680 37 H 7.004303 4.627604 5.941666 5.361541 7.592480 38 H 3.701543 5.678127 5.130485 5.604585 3.168738 39 H 4.705659 7.289027 3.369156 7.430909 4.301068 40 H 4.995275 8.488571 2.159433 9.961139 6.273267 41 H 5.779855 9.434885 2.139223 9.848310 5.540082 42 H 1.080634 6.926501 5.144358 8.160085 3.147575 43 H 7.610348 1.079206 9.807582 2.942072 8.491252 44 H 3.132766 8.509968 6.183745 8.503840 1.080562 45 H 9.030826 2.733197 11.338001 2.159268 9.483328 46 H 7.265051 4.026327 8.837763 2.141366 6.941969 47 H 10.738928 5.071798 13.186821 3.402283 10.810974 48 H 9.323890 5.888742 11.129030 3.401798 8.685034 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781937 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135685 8.073650 7.512906 8.385552 33 H 5.714926 4.877165 6.800901 6.111503 6.975112 34 H 7.044296 6.433000 8.253231 7.736612 8.562593 35 H 6.212250 4.690120 7.152704 5.873171 7.011023 36 H 7.674936 6.365853 8.732604 7.602670 8.704897 37 H 6.501437 5.569751 7.601700 6.818426 7.743766 38 H 6.939698 5.223771 7.781743 6.292870 7.503787 39 H 8.818120 7.022826 9.700395 8.095745 9.382637 40 H 11.127623 10.211724 12.360968 11.540393 12.554136 41 H 11.225880 9.498058 12.158844 10.577498 11.867480 42 H 9.157734 8.441432 10.260336 9.624636 10.476339 43 H 2.919312 4.307846 4.252977 5.307676 5.288930 44 H 9.647160 8.109963 10.342849 8.920477 10.012729 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790591 0.000000 33 H 8.292554 3.274576 0.000000 34 H 9.925497 2.612030 1.778364 0.000000 35 H 8.257615 3.057096 4.236956 4.729413 0.000000 36 H 9.988296 2.501876 4.715122 4.538872 1.774128 37 H 9.058950 2.479462 4.852991 4.875062 1.772713 38 H 8.669403 4.038252 2.590201 3.468252 3.464098 39 H 10.533624 4.296508 4.529729 4.590440 3.534878 40 H 13.915540 4.479594 6.133072 4.638598 6.465437 41 H 13.016410 5.775431 6.598262 6.122229 5.566837 42 H 11.746082 4.901646 3.585893 2.547584 6.828773 43 H 6.629017 5.152921 4.678670 5.370251 5.910130 44 H 10.984820 6.968273 4.767684 5.189342 7.121371 45 H 4.580976 6.840419 5.934034 7.074788 6.670500 46 H 4.598004 5.564149 4.373498 5.917168 3.842701 47 H 2.671442 8.952583 7.697047 9.098688 8.168291 48 H 2.673004 8.039933 6.590004 8.252822 6.095100 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136755 4.686484 2.431171 0.000000 40 H 4.982735 6.165457 6.055320 4.945805 0.000000 41 H 4.509619 6.275375 4.785734 2.500558 4.291370 42 H 6.422520 7.178475 4.529586 5.371308 4.634909 43 H 6.812818 5.587283 6.673647 8.349927 9.327416 44 H 7.261958 8.341006 3.693474 4.687907 7.088130 45 H 7.980163 6.702352 7.475585 9.324007 11.166251 46 H 5.540307 4.967581 4.298649 6.001526 9.453417 47 H 9.715423 8.510002 8.816630 10.758855 13.264928 48 H 7.851246 7.238254 6.365924 8.066109 11.880335 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479567 7.592984 0.000000 44 H 5.807373 4.162743 9.320946 0.000000 45 H 11.662266 9.216706 2.261784 10.139979 0.000000 46 H 8.478401 7.876540 4.774543 7.340529 4.286961 47 H 13.210013 11.081613 4.705400 11.281190 2.454515 48 H 10.520682 10.016701 6.327687 8.865260 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748639 0.0628850 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8430048833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000004 0.000003 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2079. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000251 -0.000001449 -0.000000918 2 9 0.000000237 -0.000001166 -0.000000132 3 9 -0.000000109 0.000000394 -0.000000011 4 8 0.000000128 0.000000593 0.000000393 5 7 -0.000000220 -0.000000297 0.000000976 6 7 -0.000000069 -0.000000177 -0.000000435 7 7 -0.000000020 0.000000299 0.000002008 8 7 -0.000000111 -0.000000549 0.000002677 9 7 -0.000000323 0.000001222 -0.000000017 10 6 -0.000000133 0.000000085 0.000000079 11 6 0.000000145 -0.000000282 -0.000000927 12 6 0.000000239 -0.000000672 0.000000588 13 6 -0.000000013 0.000000108 0.000000089 14 6 -0.000000003 0.000000519 -0.000001235 15 6 0.000000125 -0.000000105 -0.000000903 16 6 0.000000201 -0.000000373 -0.000000276 17 6 -0.000000127 0.000000807 0.000000178 18 6 0.000000327 -0.000000449 -0.000000707 19 6 -0.000000210 -0.000000413 -0.000000306 20 6 -0.000000170 0.000000861 0.000000164 21 6 -0.000000094 -0.000000842 0.000001653 22 6 0.000000210 -0.000001082 -0.000000932 23 6 0.000000087 0.000000267 0.000000236 24 6 0.000000078 -0.000000148 -0.000000551 25 6 -0.000000183 -0.000000449 0.000002023 26 6 0.000000006 -0.000000326 -0.000000818 27 6 -0.000000062 0.000000541 -0.000000214 28 6 -0.000000042 -0.000000097 -0.000000646 29 6 -0.000000132 0.000000986 -0.000000136 30 6 -0.000000110 0.000000609 -0.000000253 31 6 0.000000144 0.000001154 -0.000000331 32 1 0.000000131 -0.000000667 -0.000000833 33 1 0.000000084 -0.000000693 0.000000644 34 1 0.000000072 -0.000001110 0.000000402 35 1 -0.000000027 0.000000894 -0.000001099 36 1 0.000000059 0.000000627 -0.000001288 37 1 0.000000159 0.000000261 -0.000001856 38 1 -0.000000281 0.000000698 0.000000749 39 1 -0.000000240 0.000001252 0.000000289 40 1 0.000000192 -0.000000841 -0.000000227 41 1 -0.000000209 0.000001415 0.000000284 42 1 0.000000001 -0.000001422 0.000001564 43 1 0.000000328 -0.000001634 -0.000000946 44 1 -0.000000369 0.000000546 0.000002735 45 1 0.000000248 -0.000000972 -0.000000829 46 1 -0.000000124 0.000000893 -0.000000240 47 1 0.000000127 -0.000000333 -0.000000653 48 1 -0.000000199 0.000001516 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000000746 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 0.000000073 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 20 24 43 DE= -3.46D-11 DEPred=-4.30D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00162 0.00300 0.00322 0.00400 0.00566 Eigenvalues --- 0.00640 0.01003 0.01208 0.01498 0.01564 Eigenvalues --- 0.01818 0.01899 0.01930 0.02091 0.02120 Eigenvalues --- 0.02172 0.02184 0.02203 0.02211 0.02225 Eigenvalues --- 0.02228 0.02233 0.02239 0.02264 0.02275 Eigenvalues --- 0.02302 0.02308 0.02330 0.02340 0.02482 Eigenvalues --- 0.02535 0.02561 0.02928 0.03413 0.03945 Eigenvalues --- 0.04828 0.04939 0.05259 0.05472 0.05599 Eigenvalues --- 0.05687 0.05878 0.06066 0.06604 0.06685 Eigenvalues --- 0.07408 0.08250 0.08330 0.09399 0.12383 Eigenvalues --- 0.14035 0.14717 0.15246 0.15960 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16037 0.16070 0.16167 0.16588 0.16917 Eigenvalues --- 0.17906 0.19077 0.20867 0.21753 0.22040 Eigenvalues --- 0.22648 0.22789 0.23193 0.23852 0.24114 Eigenvalues --- 0.24236 0.24666 0.24771 0.25005 0.25071 Eigenvalues --- 0.25138 0.25834 0.26071 0.26872 0.27430 Eigenvalues --- 0.27720 0.28694 0.29226 0.30734 0.31375 Eigenvalues --- 0.31963 0.32685 0.33869 0.34564 0.34648 Eigenvalues --- 0.34700 0.34756 0.34849 0.34990 0.35246 Eigenvalues --- 0.35478 0.35514 0.35536 0.35627 0.35678 Eigenvalues --- 0.35714 0.35743 0.35757 0.35987 0.36200 Eigenvalues --- 0.36373 0.40062 0.42127 0.42601 0.42900 Eigenvalues --- 0.43218 0.43692 0.44941 0.45802 0.46385 Eigenvalues --- 0.46808 0.47097 0.47720 0.47919 0.48200 Eigenvalues --- 0.48689 0.49076 0.49696 0.50793 0.52127 Eigenvalues --- 0.52887 0.53382 0.55450 0.56489 0.61518 Eigenvalues --- 0.63821 0.66842 1.29902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.04734770D-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= 1.62316401D-03 Quartic linear search produced a step of -0.27489. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92964 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 -0.00000 0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 -0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 -0.00000 -0.00000 3.12367 D3 -0.00470 -0.00000 -0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80330 -0.00000 -0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72203 -0.00000 -0.00000 -0.00000 -0.00000 -0.72203 D7 1.39998 -0.00000 -0.00000 -0.00000 -0.00000 1.39997 D8 3.11148 -0.00000 -0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 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0.00000 0.00000 0.00000 -3.13943 D28 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 -0.00000 -0.00000 0.00000 -0.00000 -0.90062 D31 1.26411 -0.00000 -0.00000 0.00000 -0.00000 1.26410 D32 -2.97023 -0.00000 -0.00000 0.00000 -0.00000 -2.97024 D33 -2.96996 -0.00000 -0.00000 0.00000 -0.00000 -2.96996 D34 -0.80524 -0.00000 -0.00000 0.00000 -0.00000 -0.80524 D35 1.24361 -0.00000 -0.00000 0.00000 -0.00000 1.24361 D36 1.19271 0.00000 -0.00000 0.00000 -0.00000 1.19271 D37 -2.92576 0.00000 -0.00000 0.00000 -0.00000 -2.92576 D38 -0.87691 0.00000 -0.00000 0.00000 -0.00000 -0.87691 D39 1.17504 0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 0.00000 0.00000 -0.00000 0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 -0.00000 0.00000 -3.01252 D42 -3.05807 0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 0.00000 0.00000 -0.00000 0.00000 1.13937 D44 -0.96244 -0.00000 0.00000 -0.00000 -0.00000 -0.96244 D45 -0.94853 0.00000 0.00000 -0.00000 0.00000 -0.94852 D46 -3.03428 -0.00000 0.00000 -0.00000 -0.00000 -3.03428 D47 1.14710 -0.00000 0.00000 -0.00000 -0.00000 1.14709 D48 -3.08592 -0.00000 -0.00000 -0.00000 -0.00000 -3.08592 D49 0.06223 -0.00000 0.00000 -0.00000 -0.00000 0.06222 D50 1.13955 -0.00000 0.00000 -0.00000 -0.00000 1.13955 D51 -1.99548 -0.00000 0.00000 -0.00000 -0.00000 -1.99549 D52 -0.97790 -0.00000 -0.00000 -0.00000 -0.00000 -0.97790 D53 2.17025 -0.00000 -0.00000 -0.00000 -0.00000 2.17025 D54 1.12322 -0.00000 -0.00000 0.00000 0.00000 1.12322 D55 -0.97876 -0.00000 -0.00000 0.00000 0.00000 -0.97876 D56 -3.06948 -0.00000 -0.00000 0.00000 0.00000 -3.06948 D57 -1.07201 0.00000 -0.00000 0.00000 0.00000 -1.07201 D58 3.10919 0.00000 -0.00000 0.00000 0.00000 3.10919 D59 1.01847 0.00000 -0.00000 0.00000 0.00000 1.01847 D60 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11946 D61 1.06174 -0.00000 -0.00000 0.00000 0.00000 1.06174 D62 -1.02898 -0.00000 -0.00000 0.00000 0.00000 -1.02898 D63 1.94741 -0.00000 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0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 -0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13306 -0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D87 3.13786 0.00000 0.00000 0.00000 0.00001 3.13786 D88 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02417 -0.00000 -0.00001 -0.00000 -0.00002 -3.02419 D90 0.11831 -0.00000 -0.00002 -0.00000 -0.00002 0.11829 D91 0.12378 -0.00000 -0.00002 -0.00000 -0.00002 0.12376 D92 -3.01692 -0.00000 -0.00002 -0.00000 -0.00002 -3.01694 D93 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D94 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01480 -0.00000 -0.00000 -0.00000 -0.00000 0.01479 D103 0.00562 -0.00000 -0.00000 0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D108 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D111 3.13059 -0.00000 0.00000 -0.00000 0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000023 0.000004 NO Predicted change in Energy=-2.273752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756070 2.566262 2 9 0 -3.543380 -1.064394 1.751921 3 9 0 -7.013222 -1.084962 -1.384337 4 8 0 -0.862907 0.247598 -1.285235 5 7 0 -2.102854 2.038669 0.692623 6 7 0 1.537945 -1.033564 0.245863 7 7 0 -1.813310 2.731626 -0.432876 8 7 0 -3.461647 3.752076 0.709134 9 7 0 8.616638 1.011359 -1.643859 10 6 0 -1.550181 -0.226192 -0.152435 11 6 0 -0.892480 -1.580435 0.255438 12 6 0 -1.404835 0.801799 0.992779 13 6 0 -3.031915 -0.458064 -0.478802 14 6 0 -0.804411 -2.536408 -0.938010 15 6 0 0.471518 -1.408352 0.874417 16 6 0 -3.957968 -0.864483 0.476863 17 6 0 -3.518062 -0.274833 -1.772116 18 6 0 2.642580 -0.990289 1.071788 19 6 0 -5.295656 -1.082356 0.208410 20 6 0 -4.853724 -0.481092 -2.094465 21 6 0 -3.089136 2.662025 1.353777 22 6 0 2.397832 -1.348106 2.366196 23 6 0 -5.720266 -0.881226 -1.093536 24 6 0 3.937125 -0.570119 0.504539 25 6 0 -2.655591 3.746362 -0.377892 26 6 0 5.120664 -0.636212 1.247372 27 6 0 3.989587 -0.091556 -0.808287 28 6 0 6.324533 -0.230094 0.700033 29 6 0 5.189439 0.316202 -1.365547 30 6 0 6.364490 0.249933 -0.612529 31 6 0 7.610696 0.671268 -1.184020 32 1 0 -1.541917 -2.019591 1.017018 33 1 0 -0.345648 1.026694 1.126238 34 1 0 -1.811774 0.414555 1.925201 35 1 0 -0.142165 -2.124452 -1.698775 36 1 0 -1.790171 -2.697954 -1.378307 37 1 0 -0.409425 -3.502348 -0.615962 38 1 0 -1.040487 1.204221 -1.362704 39 1 0 -2.815924 0.030279 -2.537549 40 1 0 -5.977900 -1.396746 0.987574 41 1 0 -5.224083 -0.337069 -3.102011 42 1 0 -3.493201 2.294120 2.286057 43 1 0 3.083715 -1.388992 3.198409 44 1 0 -2.683358 4.505142 -1.146720 45 1 0 5.108745 -1.015513 2.262768 46 1 0 3.072987 -0.043829 -1.382716 47 1 0 7.237125 -0.285544 1.282062 48 1 0 5.221873 0.687738 -2.383270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628550 4.258001 6.293800 0.000000 5 N 5.099221 3.581372 6.179203 2.942333 0.000000 6 N 2.557396 5.299908 8.705323 3.122455 4.784729 7 N 5.971794 4.709167 6.520023 2.792879 1.353061 8 N 7.173335 4.928739 6.355567 4.797116 2.186860 9 N 9.348712 12.794769 15.771951 9.517022 11.019166 10 C 3.870990 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355929 2.390869 3.841100 12 C 3.691363 2.938085 6.376876 2.406278 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908876 4.111509 6.391810 2.806186 5.027549 15 C 1.748212 4.124043 7.824825 3.030999 4.306088 16 C 5.219904 1.355589 3.584306 3.731102 3.451998 17 C 6.257888 3.611494 3.608715 2.749516 3.664702 18 C 2.536378 6.223679 9.963736 4.401859 5.642473 19 C 6.516366 2.335213 2.342410 4.863025 4.491018 20 C 7.393019 4.105111 2.352099 4.136722 4.656645 21 C 5.972017 3.775056 6.077469 4.213067 1.341063 22 C 1.717333 5.979617 10.134282 5.148945 5.875990 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599883 11.123983 5.187702 6.581982 25 C 7.105378 5.335508 6.583583 4.034642 2.089913 26 C 4.708383 8.689278 12.424107 6.557311 7.722819 27 C 4.970609 8.015402 11.062571 4.887658 6.626343 28 C 6.081072 9.958827 13.526681 7.471865 8.727439 29 C 6.287751 9.374795 12.282856 6.053268 7.770489 30 C 6.763470 10.270539 13.466284 7.258636 8.752080 31 C 8.193881 11.663862 14.730358 8.484791 9.987223 32 H 2.772095 2.336308 6.047744 3.301753 4.109666 33 H 3.316590 3.871642 7.430923 2.586455 2.073617 34 H 3.412155 2.283807 6.344813 3.351883 2.059544 35 H 4.371208 4.959768 6.956352 2.513386 5.186007 36 H 4.780914 3.942155 5.466446 3.089459 5.179007 37 H 3.808035 4.623004 7.074198 3.836100 5.939946 38 H 5.232235 4.594777 6.396436 0.976045 2.459531 39 H 6.472760 4.486319 4.493435 2.330193 3.869898 40 H 6.911903 2.573242 2.606734 5.833754 5.187009 41 H 8.350656 5.187911 2.590514 4.760501 5.457604 42 H 5.866596 3.401093 6.105778 4.884754 2.130107 43 H 2.453444 6.790882 11.092436 6.193328 6.702859 44 H 8.044877 6.337309 7.074845 4.632484 3.131079 45 H 4.439776 8.667330 12.658921 7.060057 7.987524 46 H 4.895007 7.392146 10.139801 3.947872 5.952576 47 H 6.782489 10.818811 14.519681 8.513857 9.642853 48 H 7.109291 9.848829 12.403139 6.198705 8.058396 6 7 8 9 10 6 N 0.000000 7 N 5.086085 0.000000 8 N 6.936346 2.250005 0.000000 9 N 7.606619 10.640001 12.606867 0.000000 10 C 3.216678 2.982712 4.496956 10.349883 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547732 2.433840 3.607640 10.364638 1.545770 13 C 4.662613 3.414855 4.395582 11.798532 1.534867 14 C 3.024356 5.387506 7.022750 10.091633 2.551549 15 C 1.293372 4.906004 6.490541 8.862262 2.557185 16 C 5.503364 4.284762 4.648968 12.889413 2.569216 17 C 5.496464 3.706554 4.730304 12.203347 2.549174 18 C 1.379943 5.997635 7.738420 6.860809 4.434165 19 C 6.833878 5.204272 5.194809 14.190365 3.858991 20 C 6.829041 4.725099 5.264766 13.560277 3.840554 21 C 6.024511 2.196521 1.320054 12.195723 3.602617 22 C 2.309579 6.497133 7.942997 7.766670 4.815496 23 C 7.382332 5.362227 5.460628 14.471750 4.324852 24 C 2.457184 6.696847 8.571176 5.386514 5.537185 25 C 6.389250 1.319905 1.353287 11.668165 4.129642 26 C 3.741227 7.889586 9.654162 4.826546 6.828451 27 C 2.830045 6.464124 8.520385 4.829514 5.580080 28 C 4.874757 8.733828 10.565372 3.505536 7.920722 29 C 4.213303 7.466100 9.536814 3.508047 6.869375 30 C 5.067518 8.547952 10.514979 2.591444 7.942317 31 C 6.467559 9.675804 11.647841 1.157166 9.262357 32 H 3.324528 4.974928 6.090344 10.929921 2.141021 33 H 2.927054 2.737091 4.160665 9.380632 2.157690 34 H 4.017193 3.305957 3.916624 11.038394 2.189877 35 H 2.791849 5.289303 7.165931 9.303384 2.824371 36 H 4.060109 5.511326 6.982415 11.051299 2.769470 37 H 3.260351 6.392718 7.981140 10.143961 3.499911 38 H 3.774054 1.948025 4.079962 9.663142 1.941808 39 H 5.275919 3.568216 4.980932 11.509330 2.712315 40 H 7.561083 6.033652 5.737546 15.024113 4.719589 41 H 7.577492 5.307970 5.861067 13.982490 4.712732 42 H 6.367755 3.225841 2.147864 12.796012 4.009182 43 H 3.351606 7.358436 8.687280 7.734499 5.835516 44 H 7.101828 2.100456 2.148729 11.838226 4.965703 45 H 4.101078 8.320000 9.929517 5.628078 7.127239 46 H 2.447080 5.699232 7.841313 5.649220 4.787539 47 H 5.840710 9.693023 11.449644 3.485115 8.903822 48 H 4.842163 7.581247 9.713735 3.489397 7.188366 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839547 4.480423 17 C 3.565004 3.642733 1.393762 3.629649 4.919934 18 C 3.675779 4.427121 5.906564 4.279197 2.219739 19 C 4.431507 4.393604 2.446737 4.857965 5.814648 20 C 4.735193 4.803303 2.435136 4.686005 6.167032 21 C 4.902051 2.535276 3.618919 6.123394 5.429181 22 C 3.916048 4.579153 6.194219 4.752284 2.437154 23 C 5.061239 5.080179 2.790016 5.189358 6.518350 24 C 4.940432 5.536883 7.038965 5.331923 3.584671 25 C 5.646630 3.480457 4.222440 6.573720 6.157773 26 C 6.167122 6.686915 8.335224 6.594934 4.727562 27 C 5.213717 5.756884 7.038777 5.382987 4.116096 28 C 7.355703 7.803438 9.433173 7.669688 5.972979 29 C 6.573779 7.020112 8.305208 6.651798 5.500028 30 C 7.534403 7.952609 9.423989 7.698233 6.299844 31 C 8.913260 9.275522 10.725572 9.009092 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143342 2.580818 34 H 2.759202 1.088562 2.833627 4.233314 3.104925 35 H 2.162840 4.171540 3.551879 1.089514 2.740570 36 H 2.173435 4.244856 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717004 38 H 3.224066 2.417228 2.740486 3.772056 3.757181 39 H 3.754306 3.879386 2.126868 3.632160 4.951611 40 H 5.141134 5.074106 3.422019 5.636638 6.450422 41 H 5.619716 5.714103 3.420740 5.390129 7.028477 42 H 5.089139 2.874171 3.928327 6.399860 5.605357 43 H 4.950541 5.459987 7.196488 5.791723 3.496410 44 H 6.496733 4.463948 5.020062 7.290914 7.000546 45 H 6.353205 6.880569 8.607979 6.893731 4.856512 46 H 4.557372 5.138965 6.185344 4.630867 3.704621 47 H 8.295853 8.714900 10.420345 8.640684 6.870248 48 H 7.035105 7.438009 8.547800 6.985699 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822989 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736322 4.310489 6.802315 4.494550 4.988319 22 C 6.648283 7.298996 1.365074 7.994774 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900627 7.800651 1.474503 9.251719 9.167430 25 C 4.866897 4.342548 7.253142 5.534457 5.064561 26 C 9.114129 9.158356 2.509402 10.477509 10.520473 27 C 8.087809 7.571482 2.481296 9.393140 8.944839 28 C 10.304469 10.148409 3.777946 11.661768 11.525001 29 C 9.405507 8.737002 3.759523 10.694416 10.101096 30 C 10.439437 9.964179 4.269390 11.764690 11.339262 31 C 11.787750 11.184374 5.703649 13.099159 12.550642 32 H 2.731912 3.837785 4.309580 3.952570 4.797538 33 H 4.128812 4.489837 3.605648 5.458303 5.741873 34 H 2.887866 4.129991 4.747965 4.162397 5.119899 35 H 4.569604 3.850085 4.088661 5.593013 5.005597 36 H 3.391550 3.002034 5.344939 4.173278 3.848729 37 H 4.554641 4.627868 4.298102 5.514635 5.573666 38 H 4.021845 2.914378 4.930275 5.079694 4.232793 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669600 4.803010 7.064673 4.355003 5.361138 43 H 7.567511 8.338521 2.208185 8.902133 9.583410 44 H 5.752697 4.892444 7.967884 6.315110 5.520076 45 H 9.242162 9.552523 2.738802 10.605490 10.886776 46 H 7.318869 6.606582 2.665639 8.581632 7.970605 47 H 11.238934 11.180437 4.653034 12.603898 12.554991 48 H 9.739570 8.813995 4.626657 10.975812 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046465 8.836924 0.000000 24 C 7.780507 2.537805 9.793662 0.000000 25 C 2.088642 7.682494 5.596334 7.929350 0.000000 26 C 8.848192 3.028593 11.093495 1.398904 9.072959 27 C 7.897154 3.766955 9.746085 1.398316 7.685912 28 C 9.869594 4.409652 12.195001 2.419412 9.880119 29 C 9.023991 4.948627 10.978592 2.418901 8.618930 30 C 9.952667 5.211613 12.147107 2.795073 9.676876 31 C 11.175416 6.622376 13.421362 4.229350 10.747218 32 H 4.942147 4.218151 4.817562 5.690651 6.035914 33 H 3.202000 3.834560 6.119973 4.612858 3.872317 34 H 2.647508 4.585000 5.105696 6.003140 4.137294 35 H 6.396333 4.855748 5.746924 4.889902 6.521388 36 H 6.154751 5.777782 4.339036 6.393333 6.578677 37 H 7.004299 4.627604 5.941665 5.361528 7.592479 38 H 3.701543 5.678125 5.130485 5.604596 3.168737 39 H 4.705651 7.289027 3.369156 7.430912 4.301058 40 H 4.995267 8.488572 2.159433 9.961142 6.273261 41 H 5.779845 9.434886 2.139223 9.848311 5.540070 42 H 1.080634 6.926507 5.144345 8.160111 3.147575 43 H 7.610354 1.079206 9.807583 2.942073 8.491256 44 H 3.132766 8.509970 6.183736 8.503865 1.080562 45 H 9.030825 2.733197 11.338002 2.159268 9.483325 46 H 7.265109 4.026328 8.837769 2.141366 6.942034 47 H 10.738946 5.071799 13.186822 3.402283 10.810992 48 H 9.323958 5.888744 11.129037 3.401798 8.685111 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714936 4.877206 6.800918 6.111546 6.975144 34 H 7.044306 6.433031 8.253248 7.736645 8.562620 35 H 6.212246 4.690096 7.152695 5.873145 7.011005 36 H 7.674934 6.365833 8.732597 7.602649 8.704881 37 H 6.501433 5.569722 7.601690 6.818393 7.743743 38 H 6.939702 5.223797 7.781752 6.292898 7.503806 39 H 8.818121 7.022832 9.700397 8.095751 9.382641 40 H 11.127625 10.211730 12.360972 11.540401 12.554142 41 H 11.225881 9.498060 12.158845 10.577500 11.867481 42 H 9.157750 8.441477 10.260362 9.624688 10.476382 43 H 2.919312 4.307849 4.252979 5.307679 5.288933 44 H 9.647174 8.110016 10.342875 8.920541 10.012778 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292589 3.274574 0.000000 34 H 9.925527 2.612027 1.778364 0.000000 35 H 8.257595 3.057096 4.236960 4.729414 0.000000 36 H 9.988279 2.501877 4.715124 4.538870 1.774128 37 H 9.058924 2.479462 4.852994 4.875061 1.772712 38 H 8.669425 4.038251 2.590203 3.468252 3.464101 39 H 10.533628 4.296511 4.529729 4.590438 3.534883 40 H 13.915547 4.479592 6.133070 4.638596 6.465434 41 H 13.016412 5.775433 6.598262 6.122226 5.566839 42 H 11.746132 4.901639 3.585894 2.547583 6.828771 43 H 6.629020 5.152921 4.678671 5.370256 5.910128 44 H 10.984878 6.968270 4.767686 5.189341 7.121373 45 H 4.580976 6.840422 5.934030 7.074788 6.670504 46 H 4.598005 5.564145 4.373550 5.917206 3.842667 47 H 2.671442 8.952584 7.697058 9.098700 8.168285 48 H 2.673004 8.039929 6.590056 8.252862 6.095067 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807042 0.000000 39 H 3.136760 4.686489 2.431169 0.000000 40 H 4.982731 6.165452 6.055319 4.945805 0.000000 41 H 4.509621 6.275377 4.785733 2.500557 4.291370 42 H 6.422513 7.178470 4.529586 5.371300 4.634898 43 H 6.812817 5.587283 6.673646 8.349927 9.327418 44 H 7.261956 8.341005 3.693475 4.687897 7.088124 45 H 7.980168 6.702361 7.475582 9.324007 11.166251 46 H 5.540281 4.967541 4.298686 6.001534 9.453424 47 H 9.715419 8.509997 8.816635 10.758856 13.264931 48 H 7.851218 7.238213 6.365961 8.066117 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241024 0.000000 43 H 10.479567 7.592992 0.000000 44 H 5.807361 4.162743 9.320949 0.000000 45 H 11.662267 9.216707 2.261782 10.139976 0.000000 46 H 8.478404 7.876595 4.774546 7.340596 4.286961 47 H 13.210013 11.081633 4.705401 11.281208 2.454515 48 H 10.520684 10.016766 6.327691 8.865343 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426748978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1624 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000325 -0.000001239 -0.000001017 2 9 0.000000149 -0.000001131 -0.000000222 3 9 -0.000000113 0.000000393 -0.000000015 4 8 -0.000000094 0.000000636 0.000000283 5 7 0.000000131 -0.000000451 0.000001495 6 7 -0.000000086 -0.000000104 -0.000000692 7 7 -0.000000423 -0.000000078 0.000001512 8 7 -0.000000152 -0.000000684 0.000002266 9 7 -0.000000131 0.000001395 -0.000000086 10 6 -0.000000045 -0.000000100 0.000000122 11 6 0.000000102 -0.000000199 -0.000000763 12 6 -0.000000031 -0.000000671 0.000000623 13 6 -0.000000057 0.000000096 0.000000063 14 6 0.000000018 0.000000515 -0.000001228 15 6 0.000000075 -0.000000526 -0.000000758 16 6 0.000000106 -0.000000447 -0.000000229 17 6 -0.000000095 0.000000746 0.000000219 18 6 0.000000236 -0.000000402 -0.000000476 19 6 0.000000055 -0.000000361 -0.000000134 20 6 -0.000000153 0.000000885 0.000000129 21 6 -0.000000049 -0.000000821 0.000001673 22 6 0.000000237 -0.000001343 -0.000000889 23 6 0.000000026 0.000000318 0.000000120 24 6 0.000000072 -0.000000136 -0.000000586 25 6 -0.000000095 0.000000361 0.000002456 26 6 0.000000235 -0.000000400 -0.000000673 27 6 0.000000008 0.000000645 -0.000000462 28 6 0.000000088 -0.000000049 -0.000000811 29 6 0.000000038 0.000001055 -0.000000077 30 6 0.000000014 0.000000674 -0.000000296 31 6 -0.000000440 0.000000867 -0.000000058 32 1 0.000000245 -0.000000659 -0.000000956 33 1 0.000000019 -0.000000593 0.000000595 34 1 0.000000167 -0.000001119 0.000000434 35 1 -0.000000032 0.000000916 -0.000001119 36 1 0.000000012 0.000000637 -0.000001277 37 1 0.000000142 0.000000308 -0.000001833 38 1 -0.000000202 0.000000692 0.000000747 39 1 -0.000000193 0.000001204 0.000000251 40 1 0.000000156 -0.000000817 -0.000000229 41 1 -0.000000224 0.000001405 0.000000263 42 1 0.000000100 -0.000001407 0.000001580 43 1 0.000000329 -0.000001596 -0.000000954 44 1 -0.000000337 0.000000453 0.000002724 45 1 0.000000219 -0.000001045 -0.000000895 46 1 -0.000000150 0.000000966 -0.000000205 47 1 0.000000065 -0.000000399 -0.000000684 48 1 -0.000000269 0.000001610 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002724 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000093 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 20 44 DE= -9.55D-12 DEPred=-2.27D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00065 0.00291 0.00308 0.00367 0.00544 Eigenvalues --- 0.00679 0.01009 0.01263 0.01489 0.01560 Eigenvalues --- 0.01808 0.01895 0.01970 0.02087 0.02121 Eigenvalues --- 0.02173 0.02187 0.02197 0.02212 0.02224 Eigenvalues --- 0.02229 0.02230 0.02238 0.02264 0.02276 Eigenvalues --- 0.02301 0.02308 0.02327 0.02331 0.02481 Eigenvalues --- 0.02533 0.02563 0.02932 0.03389 0.03946 Eigenvalues --- 0.04825 0.04920 0.05151 0.05474 0.05606 Eigenvalues --- 0.05695 0.05887 0.06037 0.06586 0.06604 Eigenvalues --- 0.07406 0.08252 0.08336 0.09437 0.12300 Eigenvalues --- 0.14475 0.14854 0.15274 0.15970 0.15984 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16055 0.16134 0.16196 0.16719 0.16944 Eigenvalues --- 0.17848 0.18992 0.20651 0.21939 0.22234 Eigenvalues --- 0.22781 0.22910 0.23177 0.23838 0.24167 Eigenvalues --- 0.24199 0.24652 0.24854 0.25003 0.25096 Eigenvalues --- 0.25249 0.25850 0.26084 0.26891 0.27482 Eigenvalues --- 0.27893 0.28690 0.29214 0.30762 0.31385 Eigenvalues --- 0.31921 0.32826 0.33840 0.34571 0.34649 Eigenvalues --- 0.34759 0.34805 0.34844 0.35029 0.35261 Eigenvalues --- 0.35488 0.35513 0.35552 0.35628 0.35673 Eigenvalues --- 0.35732 0.35742 0.35813 0.36021 0.36224 Eigenvalues --- 0.36373 0.40970 0.42208 0.42832 0.43056 Eigenvalues --- 0.43246 0.44335 0.45028 0.45952 0.46525 Eigenvalues --- 0.46893 0.47211 0.47767 0.48115 0.48427 Eigenvalues --- 0.48713 0.49136 0.49946 0.50862 0.52282 Eigenvalues --- 0.53031 0.53304 0.55424 0.56485 0.61516 Eigenvalues --- 0.65230 0.67366 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.36153544D-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: 0.33976 0.66024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 0.00000 1.87598 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 0.00000 2.14193 A28 2.11084 -0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 -0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 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0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 -0.00000 -0.00000 0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.541086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756071 2.566263 2 9 0 -3.543381 -1.064378 1.751925 3 9 0 -7.013221 -1.084961 -1.384335 4 8 0 -0.862906 0.247595 -1.285236 5 7 0 -2.102852 2.038671 0.692619 6 7 0 1.537946 -1.033566 0.245864 7 7 0 -1.813313 2.731625 -0.432883 8 7 0 -3.461650 3.752074 0.709127 9 7 0 8.616636 1.011371 -1.643853 10 6 0 -1.550180 -0.226191 -0.152435 11 6 0 -0.892480 -1.580435 0.255440 12 6 0 -1.404832 0.801802 0.992777 13 6 0 -3.031914 -0.458063 -0.478801 14 6 0 -0.804413 -2.536410 -0.938007 15 6 0 0.471518 -1.408352 0.874419 16 6 0 -3.957969 -0.864475 0.476866 17 6 0 -3.518060 -0.274840 -1.772117 18 6 0 2.642581 -0.990294 1.071788 19 6 0 -5.295656 -1.082348 0.208413 20 6 0 -4.853722 -0.481100 -2.094466 21 6 0 -3.089134 2.662026 1.353773 22 6 0 2.397833 -1.348111 2.366196 23 6 0 -5.720265 -0.881226 -1.093534 24 6 0 3.937125 -0.570122 0.504539 25 6 0 -2.655596 3.746359 -0.377901 26 6 0 5.120667 -0.636234 1.247365 27 6 0 3.989584 -0.091539 -0.808280 28 6 0 6.324536 -0.230112 0.700028 29 6 0 5.189436 0.316224 -1.365538 30 6 0 6.364489 0.249937 -0.612527 31 6 0 7.610695 0.671276 -1.184015 32 1 0 -1.541918 -2.019589 1.017021 33 1 0 -0.345645 1.026698 1.126231 34 1 0 -1.811767 0.414561 1.925201 35 1 0 -0.142168 -2.124454 -1.698774 36 1 0 -1.790173 -2.697958 -1.378301 37 1 0 -0.409425 -3.502348 -0.615957 38 1 0 -1.040489 1.204217 -1.362709 39 1 0 -2.815922 0.030265 -2.537552 40 1 0 -5.977902 -1.396732 0.987579 41 1 0 -5.224080 -0.337083 -3.102013 42 1 0 -3.493197 2.294123 2.286056 43 1 0 3.083717 -1.388997 3.198408 44 1 0 -2.683367 4.505136 -1.146731 45 1 0 5.108751 -1.015552 2.262755 46 1 0 3.072982 -0.043798 -1.382704 47 1 0 7.237131 -0.285577 1.282051 48 1 0 5.221866 0.687777 -2.383255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628551 4.258001 6.293799 0.000000 5 N 5.099225 3.581364 6.179202 2.942334 0.000000 6 N 2.557396 5.299911 8.705323 3.122455 4.784729 7 N 5.971800 4.709158 6.520018 2.792880 1.353061 8 N 7.173338 4.928724 6.355560 4.797116 2.186860 9 N 9.348711 12.794767 15.771950 9.517020 11.019159 10 C 3.870991 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691366 2.938082 6.376877 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910166 14 C 3.908875 4.111515 6.391809 2.806185 5.027549 15 C 1.748212 4.124046 7.824825 3.030999 4.306088 16 C 5.219907 1.355589 3.584306 3.731101 3.451994 17 C 6.257887 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223681 9.963736 4.401860 5.642476 19 C 6.516368 2.335213 2.342410 4.863025 4.491014 20 C 7.393018 4.105110 2.352099 4.136722 4.656648 21 C 5.972020 3.775044 6.077467 4.213067 1.341063 22 C 1.717333 5.979621 10.134283 5.148947 5.875995 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599884 11.123983 5.187702 6.581983 25 C 7.105383 5.335496 6.583575 4.034643 2.089913 26 C 4.708383 8.689282 12.424108 6.557314 7.722829 27 C 4.970608 8.015400 11.062570 4.887653 6.626331 28 C 6.081071 9.958829 13.526681 7.471867 8.727445 29 C 6.287751 9.374792 12.282854 6.053263 7.770476 30 C 6.763469 10.270538 13.466283 7.258635 8.752077 31 C 8.193880 11.663861 14.730357 8.484789 9.987217 32 H 2.772095 2.336315 6.047744 3.301753 4.109666 33 H 3.316597 3.871642 7.430924 2.586452 2.073617 34 H 3.412155 2.283807 6.344819 3.351883 2.059544 35 H 4.371209 4.959772 6.956349 2.513383 5.186005 36 H 4.780913 3.942161 5.466445 3.089461 5.179008 37 H 3.808031 4.623013 7.074199 3.836099 5.939946 38 H 5.232240 4.594774 6.396432 0.976045 2.459533 39 H 6.472759 4.486319 4.493435 2.330193 3.869905 40 H 6.911906 2.573242 2.606734 5.833754 5.187003 41 H 8.350654 5.187911 2.590514 4.760501 5.457609 42 H 5.866596 3.401080 6.105780 4.884755 2.130107 43 H 2.453444 6.790885 11.092436 6.193330 6.702864 44 H 8.044883 6.337296 7.074834 4.632485 3.131079 45 H 4.439776 8.667337 12.658922 7.060062 7.987542 46 H 4.895007 7.392141 10.139799 3.947863 5.952554 47 H 6.782489 10.818815 14.519682 8.513861 9.642864 48 H 7.109290 9.848824 12.403137 6.198698 8.058375 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.936348 2.250005 0.000000 9 N 7.606619 10.639998 12.606862 0.000000 10 C 3.216677 2.982711 4.496955 10.349881 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547731 2.433840 3.607640 10.364630 1.545770 13 C 4.662613 3.414851 4.395578 11.798530 1.534867 14 C 3.024356 5.387505 7.022748 10.091636 2.551549 15 C 1.293373 4.906006 6.490542 8.862262 2.557185 16 C 5.503365 4.284755 4.648957 12.889411 2.569216 17 C 5.496463 3.706554 4.730306 12.203345 2.549174 18 C 1.379944 5.997641 7.738425 6.860809 4.434165 19 C 6.833879 5.204264 5.194798 14.190364 3.858991 20 C 6.829039 4.725098 5.264766 13.560276 3.840554 21 C 6.024511 2.196521 1.320054 12.195716 3.602616 22 C 2.309579 6.497141 7.943004 7.766669 4.815498 23 C 7.382331 5.362222 5.460622 14.471749 4.324852 24 C 2.457185 6.696852 8.571180 5.386514 5.537185 25 C 6.389253 1.319905 1.353287 11.668162 4.129641 26 C 3.741226 7.889600 9.654176 4.826545 6.828454 27 C 2.830047 6.464115 8.520374 4.829514 5.580076 28 C 4.874757 8.733840 10.565384 3.505535 7.920724 29 C 4.213304 7.466090 9.536802 3.508047 6.869371 30 C 5.067518 8.547953 10.514978 2.591444 7.942315 31 C 6.467559 9.675802 11.647838 1.157166 9.262355 32 H 3.324528 4.974928 6.090342 10.929922 2.141021 33 H 2.927054 2.737091 4.160666 9.380622 2.157689 34 H 4.017190 3.305957 3.916625 11.038383 2.189877 35 H 2.791851 5.289301 7.165928 9.303390 2.824369 36 H 4.060109 5.511326 6.982413 11.051304 2.769471 37 H 3.260349 6.392717 7.981138 10.143964 3.499911 38 H 3.774057 1.948026 4.079963 9.663141 1.941808 39 H 5.275917 3.568220 4.980939 11.509328 2.712315 40 H 7.561084 6.033643 5.737531 15.024112 4.719589 41 H 7.577490 5.307970 5.861070 13.982488 4.712732 42 H 6.367754 3.225841 2.147864 12.796003 4.009181 43 H 3.351606 7.358444 8.687288 7.734498 5.835518 44 H 7.101832 2.100456 2.148729 11.838226 4.965702 45 H 4.101077 8.320022 9.929542 5.628078 7.127243 46 H 2.447082 5.699211 7.841290 5.649219 4.787531 47 H 5.840709 9.693040 11.449663 3.485114 8.903825 48 H 4.842165 7.581227 9.713712 3.489397 7.188359 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480425 17 C 3.565001 3.642736 1.393762 3.629644 4.919932 18 C 3.675779 4.427122 5.906564 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857967 5.814649 20 C 4.735191 4.803306 2.435136 4.686001 6.167030 21 C 4.902050 2.535276 3.618917 6.123393 5.429181 22 C 3.916048 4.579156 6.194220 4.752283 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518350 24 C 4.940432 5.536882 7.038965 5.331923 3.584671 25 C 5.646630 3.480457 4.222436 6.573719 6.157775 26 C 6.167121 6.686921 8.335226 6.594929 4.727562 27 C 5.213719 5.756873 7.038774 5.382994 4.116097 28 C 7.355702 7.803441 9.433174 7.669686 5.972979 29 C 6.573780 7.020100 8.305204 6.651806 5.500028 30 C 7.534404 7.952604 9.423988 7.698235 6.299844 31 C 8.913261 9.275515 10.725570 9.009095 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580820 34 H 2.759202 1.088562 2.833630 4.233314 3.104922 35 H 2.162840 4.171539 3.551876 1.089514 2.740571 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772055 3.757183 39 H 3.754302 3.879389 2.126868 3.632152 4.951608 40 H 5.141137 5.074105 3.422019 5.636642 6.450424 41 H 5.619712 5.714106 3.420740 5.390122 7.028475 42 H 5.089137 2.874171 3.928326 6.399858 5.605355 43 H 4.950541 5.459990 7.196489 5.791722 3.496410 44 H 6.496732 4.463948 5.020056 7.290912 7.000549 45 H 6.353203 6.880581 8.607983 6.893721 4.856511 46 H 4.557374 5.138946 6.185339 4.630881 3.704622 47 H 8.295852 8.714906 10.420348 8.640679 6.870247 48 H 7.035107 7.437992 8.547794 6.985711 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822988 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736314 4.310493 6.802317 4.494543 4.988322 22 C 6.648285 7.298996 1.365074 7.994776 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900628 7.800650 1.474503 9.251720 9.167429 25 C 4.866887 4.342548 7.253148 5.534445 5.064559 26 C 9.114132 9.158356 2.509402 10.477511 10.520473 27 C 8.087807 7.571479 2.481296 9.393138 8.944836 28 C 10.304471 10.148409 3.777946 11.661769 11.525001 29 C 9.405504 8.736999 3.759523 10.694413 10.101093 30 C 10.439436 9.964177 4.269390 11.764690 11.339261 31 C 11.787749 11.184372 5.703649 13.099158 12.550641 32 H 2.731915 3.837783 4.309580 3.952572 4.797536 33 H 4.128813 4.489838 3.605650 5.458304 5.741873 34 H 2.887869 4.129996 4.747962 4.162401 5.119905 35 H 4.569605 3.850077 4.088663 5.593012 5.005590 36 H 3.391554 3.002029 5.344939 4.173280 3.848725 37 H 4.554646 4.627864 4.298098 5.514640 5.573662 38 H 4.021842 2.914376 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669594 4.803015 7.064673 4.354998 5.361143 43 H 7.567513 8.338521 2.208185 8.902135 9.583410 44 H 5.752686 4.892442 7.967892 6.315096 5.520071 45 H 9.242166 9.552524 2.738802 10.605493 10.886776 46 H 7.318864 6.606577 2.665639 8.581628 7.970601 47 H 11.238937 11.180438 4.653033 12.603900 12.554992 48 H 9.739566 8.813991 4.626657 10.975808 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780508 2.537805 9.793662 0.000000 25 C 2.088642 7.682502 5.596326 7.929356 0.000000 26 C 8.848202 3.028593 11.093496 1.398904 9.072975 27 C 7.897141 3.766954 9.746083 1.398316 7.685903 28 C 9.869602 4.409652 12.195001 2.419412 9.880133 29 C 9.023977 4.948626 10.978590 2.418901 8.618920 30 C 9.952664 5.211613 12.147106 2.795073 9.676878 31 C 11.175410 6.622375 13.421361 4.229350 10.747217 32 H 4.942145 4.218151 4.817562 5.690651 6.035912 33 H 3.202001 3.834566 6.119973 4.612857 3.872318 34 H 2.647508 4.584999 5.105701 6.003136 4.137294 35 H 6.396330 4.855749 5.746921 4.889905 6.521386 36 H 6.154750 5.777780 4.339035 6.393334 6.578675 37 H 7.004298 4.627600 5.941665 5.361526 7.592477 38 H 3.701544 5.678131 5.130481 5.604600 3.168738 39 H 4.705658 7.289026 3.369156 7.430910 4.301064 40 H 4.995257 8.488574 2.159433 9.961143 6.273247 41 H 5.779850 9.434885 2.139224 9.848309 5.540071 42 H 1.080634 6.926509 5.144346 8.160110 3.147575 43 H 7.610359 1.079206 9.807584 2.942073 8.491265 44 H 3.132766 8.509980 6.183726 8.503873 1.080562 45 H 9.030845 2.733198 11.338003 2.159268 9.483351 46 H 7.265086 4.026327 8.837766 2.141366 6.942012 47 H 10.738960 5.071799 13.186823 3.402283 10.811012 48 H 9.323935 5.888743 11.129033 3.401798 8.685090 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135684 8.073649 7.512904 8.385550 33 H 5.714944 4.877191 6.800921 6.111530 6.975137 34 H 7.044308 6.433018 8.253246 7.736632 8.562612 35 H 6.212244 4.690106 7.152695 5.873155 7.011010 36 H 7.674930 6.365841 8.732596 7.602657 8.704885 37 H 6.501423 5.569729 7.601682 6.818402 7.743744 38 H 6.939711 5.223792 7.781759 6.292893 7.503808 39 H 8.818121 7.022828 9.700396 8.095748 9.382640 40 H 11.127627 10.211729 12.360974 11.540399 12.554142 41 H 11.225880 9.498058 12.158844 10.577498 11.867479 42 H 9.157758 8.441463 10.260367 9.624673 10.476376 43 H 2.919313 4.307847 4.252979 5.307677 5.288932 44 H 9.647193 8.110009 10.342892 8.920532 10.012782 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292581 3.274577 0.000000 34 H 9.925518 2.612028 1.778364 0.000000 35 H 8.257600 3.057096 4.236958 4.729413 0.000000 36 H 9.988283 2.501876 4.715125 4.538872 1.774128 37 H 9.058926 2.479463 4.852993 4.875061 1.772712 38 H 8.669425 4.038252 2.590202 3.468253 3.464098 39 H 10.533626 4.296507 4.529730 4.590444 3.534872 40 H 13.915546 4.479595 6.133071 4.638599 6.465436 41 H 13.016410 5.775429 6.598263 6.122232 5.566830 42 H 11.746124 4.901637 3.585895 2.547583 6.828768 43 H 6.629019 5.152921 4.678677 5.370255 5.910129 44 H 10.984879 6.968268 4.767687 5.189341 7.121370 45 H 4.580975 6.840420 5.934046 7.074795 6.670497 46 H 4.598004 5.564147 4.373526 5.917187 3.842684 47 H 2.671442 8.952582 7.697066 9.098702 8.168282 48 H 2.673004 8.039931 6.590033 8.252844 6.095082 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807041 0.000000 39 H 3.136753 4.686481 2.431169 0.000000 40 H 4.982735 6.165459 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785731 2.500557 4.291370 42 H 6.422512 7.178468 4.529587 5.371307 4.634890 43 H 6.812815 5.587279 6.673652 8.349927 9.327420 44 H 7.261954 8.341003 3.693475 4.687902 7.088108 45 H 7.980159 6.702344 7.475595 9.324008 11.166255 46 H 5.540295 4.967557 4.298672 6.001528 9.453421 47 H 9.715414 8.509986 8.816645 10.758856 13.264934 48 H 7.851231 7.238227 6.365949 8.066112 11.880341 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479567 7.592994 0.000000 44 H 5.807360 4.162743 9.320960 0.000000 45 H 11.662266 9.216724 2.261785 10.140005 0.000000 46 H 8.478400 7.876572 4.774544 7.340575 4.286961 47 H 13.210013 11.081643 4.705402 11.281232 2.454515 48 H 10.520681 10.016743 6.327689 8.865322 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428311995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1450 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000245 -0.000001361 -0.000000903 2 9 0.000000178 -0.000001154 -0.000000200 3 9 -0.000000085 0.000000387 -0.000000014 4 8 -0.000000126 0.000000661 0.000000257 5 7 -0.000000018 -0.000000382 0.000001349 6 7 -0.000000014 -0.000000094 -0.000000503 7 7 -0.000000294 0.000000052 0.000001625 8 7 -0.000000218 -0.000000650 0.000002357 9 7 -0.000000249 0.000001280 -0.000000049 10 6 -0.000000006 -0.000000057 0.000000080 11 6 0.000000062 -0.000000152 -0.000000778 12 6 0.000000056 -0.000000628 0.000000570 13 6 -0.000000030 0.000000083 0.000000046 14 6 0.000000039 0.000000445 -0.000001252 15 6 0.000000302 -0.000000476 -0.000000900 16 6 0.000000171 -0.000000445 -0.000000163 17 6 -0.000000151 0.000000791 0.000000147 18 6 0.000000135 -0.000000397 -0.000000695 19 6 -0.000000057 -0.000000401 -0.000000208 20 6 -0.000000120 0.000000901 0.000000155 21 6 -0.000000022 -0.000000887 0.000001714 22 6 0.000000261 -0.000001208 -0.000000922 23 6 0.000000015 0.000000295 0.000000126 24 6 0.000000077 -0.000000093 -0.000000540 25 6 -0.000000034 0.000000128 0.000002350 26 6 0.000000091 -0.000000398 -0.000000739 27 6 -0.000000081 0.000000622 -0.000000329 28 6 -0.000000007 -0.000000070 -0.000000558 29 6 -0.000000158 0.000000950 -0.000000180 30 6 -0.000000050 0.000000626 -0.000000293 31 6 0.000000010 0.000001078 -0.000000256 32 1 0.000000184 -0.000000642 -0.000000913 33 1 0.000000031 -0.000000623 0.000000623 34 1 0.000000116 -0.000001143 0.000000443 35 1 -0.000000028 0.000000919 -0.000001084 36 1 0.000000006 0.000000644 -0.000001280 37 1 0.000000129 0.000000304 -0.000001836 38 1 -0.000000180 0.000000677 0.000000785 39 1 -0.000000197 0.000001239 0.000000293 40 1 0.000000170 -0.000000845 -0.000000222 41 1 -0.000000226 0.000001419 0.000000285 42 1 0.000000048 -0.000001406 0.000001574 43 1 0.000000337 -0.000001594 -0.000000937 44 1 -0.000000347 0.000000493 0.000002727 45 1 0.000000227 -0.000000982 -0.000000873 46 1 -0.000000098 0.000000893 -0.000000215 47 1 0.000000128 -0.000000346 -0.000000656 48 1 -0.000000224 0.000001551 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000000740 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 0.000000027 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 20 45 DE= 3.41D-11 DEPred=-2.54D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00287 0.00312 0.00443 0.00519 Eigenvalues --- 0.00596 0.01014 0.01206 0.01492 0.01541 Eigenvalues --- 0.01817 0.01905 0.01953 0.02090 0.02121 Eigenvalues --- 0.02173 0.02186 0.02198 0.02211 0.02226 Eigenvalues --- 0.02227 0.02231 0.02237 0.02262 0.02274 Eigenvalues --- 0.02301 0.02308 0.02316 0.02330 0.02478 Eigenvalues --- 0.02530 0.02550 0.02915 0.03394 0.03932 Eigenvalues --- 0.04835 0.04934 0.05237 0.05469 0.05602 Eigenvalues --- 0.05664 0.05875 0.06054 0.06567 0.06643 Eigenvalues --- 0.07420 0.08276 0.08337 0.09290 0.12069 Eigenvalues --- 0.13125 0.14687 0.15297 0.15970 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16035 0.16075 0.16157 0.16593 0.16932 Eigenvalues --- 0.17879 0.19129 0.20529 0.21483 0.21976 Eigenvalues --- 0.22622 0.22784 0.23212 0.23846 0.24031 Eigenvalues --- 0.24201 0.24641 0.24775 0.24990 0.25026 Eigenvalues --- 0.25148 0.25829 0.26097 0.26766 0.27476 Eigenvalues --- 0.27675 0.28682 0.29163 0.30821 0.31346 Eigenvalues --- 0.31937 0.32808 0.33869 0.34530 0.34641 Eigenvalues --- 0.34693 0.34785 0.34874 0.34976 0.35253 Eigenvalues --- 0.35483 0.35512 0.35563 0.35627 0.35677 Eigenvalues --- 0.35710 0.35750 0.35774 0.35983 0.36199 Eigenvalues --- 0.36380 0.39974 0.42068 0.42243 0.42968 Eigenvalues --- 0.43121 0.43531 0.44962 0.45674 0.46237 Eigenvalues --- 0.46850 0.47043 0.47614 0.47926 0.48146 Eigenvalues --- 0.48634 0.49095 0.49663 0.50672 0.52277 Eigenvalues --- 0.52831 0.53325 0.55396 0.56463 0.61410 Eigenvalues --- 0.63515 0.66872 1.30078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.58207014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78227 0.21773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 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0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.347546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756074 2.566262 2 9 0 -3.543381 -1.064379 1.751926 3 9 0 -7.013222 -1.084960 -1.384334 4 8 0 -0.862907 0.247594 -1.285237 5 7 0 -2.102851 2.038670 0.692618 6 7 0 1.537945 -1.033567 0.245863 7 7 0 -1.813314 2.731622 -0.432886 8 7 0 -3.461645 3.752077 0.709130 9 7 0 8.616636 1.011374 -1.643851 10 6 0 -1.550180 -0.226193 -0.152436 11 6 0 -0.892481 -1.580436 0.255439 12 6 0 -1.404831 0.801801 0.992775 13 6 0 -3.031915 -0.458064 -0.478802 14 6 0 -0.804414 -2.536411 -0.938009 15 6 0 0.471518 -1.408354 0.874417 16 6 0 -3.957969 -0.864475 0.476866 17 6 0 -3.518061 -0.274841 -1.772117 18 6 0 2.642581 -0.990294 1.071788 19 6 0 -5.295657 -1.082347 0.208414 20 6 0 -4.853724 -0.481100 -2.094465 21 6 0 -3.089129 2.662029 1.353776 22 6 0 2.397833 -1.348113 2.366195 23 6 0 -5.720266 -0.881225 -1.093533 24 6 0 3.937125 -0.570122 0.504539 25 6 0 -2.655594 3.746360 -0.377900 26 6 0 5.120666 -0.636229 1.247367 27 6 0 3.989584 -0.091542 -0.808281 28 6 0 6.324535 -0.230107 0.700030 29 6 0 5.189436 0.316221 -1.365539 30 6 0 6.364489 0.249939 -0.612525 31 6 0 7.610694 0.671278 -1.184013 32 1 0 -1.541918 -2.019591 1.017020 33 1 0 -0.345644 1.026696 1.126229 34 1 0 -1.811765 0.414560 1.925200 35 1 0 -0.142170 -2.124455 -1.698776 36 1 0 -1.790175 -2.697959 -1.378302 37 1 0 -0.409426 -3.502350 -0.615960 38 1 0 -1.040490 1.204216 -1.362711 39 1 0 -2.815923 0.030264 -2.537552 40 1 0 -5.977902 -1.396731 0.987580 41 1 0 -5.224081 -0.337083 -3.102012 42 1 0 -3.493189 2.294127 2.286060 43 1 0 3.083717 -1.389000 3.198407 44 1 0 -2.683366 4.505137 -1.146731 45 1 0 5.108749 -1.015544 2.262759 46 1 0 3.072983 -0.043804 -1.382707 47 1 0 7.237128 -0.285568 1.282055 48 1 0 5.221867 0.687772 -2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628552 4.258001 6.293799 0.000000 5 N 5.099225 3.581365 6.179203 2.942334 0.000000 6 N 2.557395 5.299911 8.705323 3.122456 4.784728 7 N 5.971801 4.709157 6.520015 2.792879 1.353061 8 N 7.173338 4.928727 6.355566 4.797118 2.186860 9 N 9.348712 12.794767 15.771951 9.517021 11.019157 10 C 3.870991 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355929 2.390868 3.841101 12 C 3.691366 2.938083 6.376877 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419274 2.910167 14 C 3.908875 4.111516 6.391809 2.806185 5.027549 15 C 1.748212 4.124046 7.824825 3.031000 4.306089 16 C 5.219906 1.355589 3.584306 3.731101 3.451995 17 C 6.257887 3.611493 3.608715 2.749515 3.664707 18 C 2.536378 6.223681 9.963736 4.401860 5.642474 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136721 4.656649 21 C 5.972019 3.775047 6.077473 4.213069 1.341063 22 C 1.717333 5.979620 10.134283 5.148948 5.875995 23 C 7.477732 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599884 11.123983 5.187703 6.581981 25 C 7.105383 5.335497 6.583577 4.034644 2.089913 26 C 4.708383 8.689281 12.424108 6.557314 7.722825 27 C 4.970609 8.015400 11.062571 4.887655 6.626331 28 C 6.081071 9.958828 13.526682 7.471867 8.727441 29 C 6.287751 9.374793 12.282856 6.053265 7.770476 30 C 6.763470 10.270538 13.466284 7.258636 8.752075 31 C 8.193880 11.663861 14.730358 8.484791 9.987215 32 H 2.772094 2.336316 6.047744 3.301753 4.109667 33 H 3.316598 3.871643 7.430924 2.586451 2.073617 34 H 3.412155 2.283808 6.344820 3.351883 2.059544 35 H 4.371210 4.959772 6.956348 2.513382 5.186005 36 H 4.780913 3.942162 5.466445 3.089461 5.179009 37 H 3.808032 4.623014 7.074200 3.836099 5.939947 38 H 5.232241 4.594774 6.396430 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330192 3.869906 40 H 6.911905 2.573242 2.606734 5.833754 5.187004 41 H 8.350654 5.187911 2.590514 4.760500 5.457610 42 H 5.866595 3.401085 6.105789 4.884757 2.130107 43 H 2.453444 6.790885 11.092436 6.193331 6.702864 44 H 8.044883 6.337297 7.074835 4.632486 3.131080 45 H 4.439776 8.667335 12.658922 7.060061 7.987536 46 H 4.895007 7.392143 10.139801 3.947866 5.952557 47 H 6.782488 10.818813 14.519682 8.513861 9.642859 48 H 7.109290 9.848825 12.403139 6.198700 8.058377 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.936346 2.250005 0.000000 9 N 7.606620 10.639998 12.606857 0.000000 10 C 3.216677 2.982710 4.496957 10.349881 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547730 2.433840 3.607640 10.364629 1.545770 13 C 4.662613 3.414850 4.395582 11.798531 1.534867 14 C 3.024358 5.387504 7.022750 10.091639 2.551548 15 C 1.293372 4.906007 6.490542 8.862262 2.557185 16 C 5.503365 4.284753 4.648961 12.889412 2.569216 17 C 5.496463 3.706552 4.730311 12.203347 2.549174 18 C 1.379944 5.997642 7.738422 6.860809 4.434165 19 C 6.833879 5.204262 5.194803 14.190364 3.858991 20 C 6.829040 4.725095 5.264772 13.560277 3.840554 21 C 6.024509 2.196521 1.320054 12.195711 3.602618 22 C 2.309579 6.497142 7.943002 7.766670 4.815498 23 C 7.382332 5.362219 5.460628 14.471750 4.324852 24 C 2.457185 6.696852 8.571175 5.386514 5.537185 25 C 6.389252 1.319905 1.353287 11.668159 4.129642 26 C 3.741227 7.889598 9.654169 4.826546 6.828453 27 C 2.830047 6.464117 8.520373 4.829514 5.580077 28 C 4.874757 8.733838 10.565376 3.505536 7.920723 29 C 4.213304 7.466092 9.536800 3.508047 6.869371 30 C 5.067518 8.547953 10.514973 2.591444 7.942315 31 C 6.467560 9.675802 11.647833 1.157166 9.262356 32 H 3.324528 4.974928 6.090344 10.929922 2.141021 33 H 2.927052 2.737091 4.160665 9.380620 2.157689 34 H 4.017189 3.305957 3.916625 11.038381 2.189878 35 H 2.791853 5.289299 7.165930 9.303393 2.824369 36 H 4.060110 5.511324 6.982417 11.051307 2.769471 37 H 3.260350 6.392717 7.981141 10.143966 3.499911 38 H 3.774058 1.948026 4.079965 9.663142 1.941808 39 H 5.275917 3.568218 4.980943 11.509330 2.712315 40 H 7.561084 6.033640 5.737535 15.024112 4.719589 41 H 7.577490 5.307967 5.861077 13.982490 4.712732 42 H 6.367752 3.225841 2.147864 12.795996 4.009184 43 H 3.351606 7.358446 8.687285 7.734498 5.835518 44 H 7.101832 2.100456 2.148729 11.838224 4.965703 45 H 4.101077 8.320019 9.929533 5.628078 7.127242 46 H 2.447082 5.699216 7.841292 5.649219 4.787533 47 H 5.840709 9.693037 11.449654 3.485115 8.903824 48 H 4.842165 7.581231 9.713712 3.489397 7.188360 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480425 17 C 3.565001 3.642736 1.393762 3.629644 4.919932 18 C 3.675779 4.427120 5.906564 4.279198 2.219739 19 C 4.431508 4.393604 2.446737 4.857968 5.814650 20 C 4.735191 4.803306 2.435136 4.686001 6.167030 21 C 4.902052 2.535276 3.618922 6.123395 5.429181 22 C 3.916048 4.579156 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518350 24 C 4.940433 5.536880 7.038965 5.331925 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157776 26 C 6.167121 6.686917 8.335225 6.594932 4.727562 27 C 5.213719 5.756873 7.038775 5.382995 4.116097 28 C 7.355703 7.803437 9.433173 7.669688 5.972979 29 C 6.573781 7.020100 8.305206 6.651807 5.500028 30 C 7.534404 7.952603 9.423989 7.698237 6.299844 31 C 8.913261 9.275514 10.725571 9.009098 7.715559 32 H 1.092992 2.824824 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580820 34 H 2.759202 1.088562 2.833631 4.233315 3.104923 35 H 2.162840 4.171539 3.551876 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224066 2.417230 2.740482 3.772054 3.757184 39 H 3.754302 3.879389 2.126869 3.632152 4.951608 40 H 5.141137 5.074105 3.422019 5.636643 6.450424 41 H 5.619712 5.714106 3.420740 5.390122 7.028475 42 H 5.089140 2.874171 3.928332 6.399862 5.605355 43 H 4.950541 5.459990 7.196489 5.791722 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000550 45 H 6.353203 6.880576 8.607982 6.893725 4.856511 46 H 4.557375 5.138948 6.185341 4.630881 3.704622 47 H 8.295853 8.714902 10.420347 8.640682 6.870247 48 H 7.035108 7.437993 8.547796 6.985712 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822989 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736319 4.310498 6.802314 4.494549 4.988328 22 C 6.648285 7.298996 1.365074 7.994776 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900627 7.800650 1.474503 9.251720 9.167429 25 C 4.866889 4.342551 7.253147 5.534448 5.064562 26 C 9.114131 9.158356 2.509401 10.477511 10.520473 27 C 8.087807 7.571480 2.481297 9.393139 8.944837 28 C 10.304470 10.148409 3.777946 11.661769 11.525002 29 C 9.405505 8.737000 3.759523 10.694415 10.101095 30 C 10.439436 9.964178 4.269390 11.764690 11.339262 31 C 11.787749 11.184373 5.703649 13.099159 12.550642 32 H 2.731915 3.837783 4.309580 3.952572 4.797536 33 H 4.128813 4.489837 3.605648 5.458304 5.741873 34 H 2.887870 4.129997 4.747960 4.162402 5.119905 35 H 4.569605 3.850077 4.088665 5.593012 5.005589 36 H 3.391554 3.002029 5.344940 4.173280 3.848724 37 H 4.554647 4.627864 4.298100 5.514640 5.573662 38 H 4.021841 2.914374 4.930281 5.079690 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669601 4.803022 7.064669 4.355007 5.361151 43 H 7.567513 8.338521 2.208185 8.902134 9.583410 44 H 5.752687 4.892444 7.967891 6.315097 5.520073 45 H 9.242165 9.552524 2.738802 10.605492 10.886776 46 H 7.318866 6.606579 2.665639 8.581630 7.970603 47 H 11.238935 11.180437 4.653033 12.603899 12.554992 48 H 9.739567 8.813993 4.626657 10.975810 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046469 8.836924 0.000000 24 C 7.780504 2.537805 9.793662 0.000000 25 C 2.088642 7.682502 5.596329 7.929353 0.000000 26 C 8.848195 3.028593 11.093495 1.398904 9.072970 27 C 7.897140 3.766954 9.746084 1.398316 7.685903 28 C 9.869594 4.409652 12.195001 2.419412 9.880128 29 C 9.023975 4.948626 10.978592 2.418901 8.618920 30 C 9.952659 5.211613 12.147107 2.795073 9.676875 31 C 11.175405 6.622375 13.421362 4.229350 10.747214 32 H 4.942148 4.218150 4.817562 5.690650 6.035914 33 H 3.202000 3.834566 6.119973 4.612855 3.872317 34 H 2.647508 4.584998 5.105702 6.003133 4.137294 35 H 6.396332 4.855750 5.746920 4.889907 6.521386 36 H 6.154754 5.777781 4.339035 6.393336 6.578677 37 H 7.004301 4.627601 5.941666 5.361528 7.592479 38 H 3.701546 5.678133 5.130480 5.604601 3.168739 39 H 4.705662 7.289026 3.369156 7.430910 4.301067 40 H 4.995262 8.488574 2.159434 9.961143 6.273249 41 H 5.779856 9.434884 2.139224 9.848310 5.540074 42 H 1.080634 6.926505 5.144355 8.160104 3.147575 43 H 7.610356 1.079206 9.807584 2.942073 8.491265 44 H 3.132766 8.509980 6.183728 8.503872 1.080562 45 H 9.030836 2.733197 11.338003 2.159268 9.483344 46 H 7.265087 4.026328 8.837767 2.141366 6.942015 47 H 10.738951 5.071799 13.186823 3.402283 10.811005 48 H 9.323935 5.888743 11.129035 3.401798 8.685091 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135684 8.073649 7.512904 8.385550 33 H 5.714939 4.877190 6.800917 6.111529 6.975135 34 H 7.044304 6.433018 8.253243 7.736631 8.562610 35 H 6.212248 4.690108 7.152699 5.873157 7.011013 36 H 7.674933 6.365843 8.732599 7.602659 8.704887 37 H 6.501427 5.569730 7.601686 6.818402 7.743746 38 H 6.939711 5.223795 7.781759 6.292895 7.503809 39 H 8.818121 7.022830 9.700397 8.095750 9.382641 40 H 11.127626 10.211730 12.360973 11.540400 12.554142 41 H 11.225880 9.498059 12.158845 10.577499 11.867481 42 H 9.157749 8.441461 10.260358 9.624670 10.476370 43 H 2.919312 4.307847 4.252978 5.307678 5.288932 44 H 9.647189 8.110010 10.342888 8.920533 10.012780 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292578 3.274578 0.000000 34 H 9.925516 2.612030 1.778364 0.000000 35 H 8.257603 3.057096 4.236957 4.729413 0.000000 36 H 9.988286 2.501876 4.715125 4.538873 1.774128 37 H 9.058928 2.479463 4.852994 4.875063 1.772712 38 H 8.669426 4.038252 2.590202 3.468254 3.464097 39 H 10.533628 4.296507 4.529729 4.590444 3.534871 40 H 13.915547 4.479596 6.133071 4.638600 6.465436 41 H 13.016412 5.775429 6.598263 6.122233 5.566829 42 H 11.746118 4.901641 3.585893 2.547583 6.828771 43 H 6.629019 5.152920 4.678678 5.370254 5.910131 44 H 10.984878 6.968270 4.767687 5.189341 7.121370 45 H 4.580976 6.840420 5.934041 7.074790 6.670502 46 H 4.598004 5.564147 4.373527 5.917188 3.842684 47 H 2.671442 8.952582 7.697061 9.098697 8.168287 48 H 2.673004 8.039931 6.590034 8.252844 6.095083 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136752 4.686480 2.431167 0.000000 40 H 4.982735 6.165460 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422517 7.178472 4.529588 5.371313 4.634899 43 H 6.812816 5.587279 6.673654 8.349927 9.327419 44 H 7.261955 8.341004 3.693476 4.687904 7.088109 45 H 7.980163 6.702349 7.475594 9.324008 11.166254 46 H 5.540295 4.967556 4.298676 6.001530 9.453423 47 H 9.715418 8.509990 8.816644 10.758856 13.264932 48 H 7.851232 7.238226 6.365953 8.066114 11.880342 41 42 43 44 45 41 H 0.000000 42 H 6.241040 0.000000 43 H 10.479567 7.592990 0.000000 44 H 5.807362 4.162743 9.320961 0.000000 45 H 11.662266 9.216713 2.261783 10.139999 0.000000 46 H 8.478402 7.876572 4.774544 7.340579 4.286961 47 H 13.210013 11.081632 4.705401 11.281226 2.454515 48 H 10.520683 10.016741 6.327689 8.865325 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426893052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2422 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000231 -0.000001465 -0.000000861 2 9 0.000000207 -0.000001152 -0.000000235 3 9 -0.000000018 0.000000392 0.000000022 4 8 -0.000000077 0.000000672 0.000000258 5 7 -0.000000087 -0.000000482 0.000001181 6 7 0.000000190 -0.000000049 -0.000000540 7 7 -0.000000004 0.000000365 0.000001882 8 7 -0.000000121 -0.000000442 0.000002454 9 7 -0.000000145 0.000001314 -0.000000102 10 6 -0.000000015 0.000000037 0.000000010 11 6 0.000000026 -0.000000176 -0.000000727 12 6 0.000000064 -0.000000604 0.000000609 13 6 0.000000016 0.000000114 0.000000027 14 6 0.000000067 0.000000440 -0.000001295 15 6 0.000000256 -0.000000335 -0.000000829 16 6 0.000000039 -0.000000465 -0.000000081 17 6 -0.000000156 0.000000785 0.000000141 18 6 0.000000001 -0.000000524 -0.000000907 19 6 0.000000062 -0.000000397 -0.000000129 20 6 -0.000000143 0.000000887 0.000000201 21 6 -0.000000079 -0.000001038 0.000001772 22 6 0.000000277 -0.000001089 -0.000000877 23 6 -0.000000073 0.000000297 -0.000000029 24 6 0.000000073 -0.000000087 -0.000000551 25 6 -0.000000295 -0.000000200 0.000002080 26 6 0.000000079 -0.000000436 -0.000000719 27 6 -0.000000087 0.000000618 -0.000000258 28 6 0.000000067 -0.000000103 -0.000000543 29 6 -0.000000152 0.000001001 -0.000000180 30 6 -0.000000020 0.000000657 -0.000000352 31 6 -0.000000201 0.000001001 -0.000000144 32 1 0.000000142 -0.000000640 -0.000000900 33 1 0.000000042 -0.000000666 0.000000640 34 1 0.000000115 -0.000001168 0.000000428 35 1 -0.000000031 0.000000916 -0.000001090 36 1 0.000000033 0.000000653 -0.000001269 37 1 0.000000121 0.000000312 -0.000001812 38 1 -0.000000178 0.000000657 0.000000801 39 1 -0.000000209 0.000001235 0.000000309 40 1 0.000000143 -0.000000850 -0.000000239 41 1 -0.000000233 0.000001417 0.000000286 42 1 0.000000031 -0.000001438 0.000001573 43 1 0.000000311 -0.000001592 -0.000000934 44 1 -0.000000314 0.000000505 0.000002713 45 1 0.000000236 -0.000000984 -0.000000921 46 1 -0.000000091 0.000000908 -0.000000195 47 1 0.000000122 -0.000000359 -0.000000684 48 1 -0.000000224 0.000001558 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000052 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 20 46 DE= -7.32D-11 DEPred=-1.35D-12 R= 5.43D+01 Trust test= 5.43D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00276 0.00314 0.00399 0.00501 Eigenvalues --- 0.00600 0.00997 0.01169 0.01452 0.01533 Eigenvalues --- 0.01827 0.01886 0.01934 0.02096 0.02121 Eigenvalues --- 0.02172 0.02185 0.02199 0.02211 0.02224 Eigenvalues --- 0.02228 0.02233 0.02237 0.02263 0.02275 Eigenvalues --- 0.02295 0.02305 0.02313 0.02336 0.02476 Eigenvalues --- 0.02534 0.02578 0.02920 0.03410 0.03925 Eigenvalues --- 0.04809 0.04944 0.05191 0.05465 0.05601 Eigenvalues --- 0.05680 0.05886 0.06049 0.06608 0.06659 Eigenvalues --- 0.07412 0.08282 0.08333 0.09362 0.12208 Eigenvalues --- 0.13786 0.14655 0.15263 0.15942 0.15976 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16015 0.16071 0.16145 0.16710 0.16910 Eigenvalues --- 0.17863 0.19095 0.20567 0.21777 0.22006 Eigenvalues --- 0.22656 0.22810 0.23191 0.23829 0.23993 Eigenvalues --- 0.24185 0.24647 0.24715 0.25001 0.25035 Eigenvalues --- 0.25219 0.25826 0.26095 0.26881 0.27445 Eigenvalues --- 0.27771 0.28596 0.29136 0.30774 0.31349 Eigenvalues --- 0.31938 0.32678 0.33900 0.34512 0.34629 Eigenvalues --- 0.34668 0.34773 0.34871 0.34972 0.35254 Eigenvalues --- 0.35456 0.35514 0.35543 0.35621 0.35677 Eigenvalues --- 0.35729 0.35744 0.35770 0.35993 0.36179 Eigenvalues --- 0.36393 0.40393 0.42164 0.42811 0.42856 Eigenvalues --- 0.43110 0.43754 0.44957 0.45771 0.46290 Eigenvalues --- 0.46775 0.47081 0.47631 0.47887 0.48158 Eigenvalues --- 0.48639 0.49140 0.49827 0.50657 0.52382 Eigenvalues --- 0.52815 0.53333 0.55397 0.56479 0.61417 Eigenvalues --- 0.63536 0.66797 1.29991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.82474829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18528916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 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0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 0.00001 0.00001 0.01480 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.365344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741710 -1.756032 2.566285 2 9 0 -3.543392 -1.064382 1.751923 3 9 0 -7.013204 -1.084994 -1.384369 4 8 0 -0.862899 0.247611 -1.285215 5 7 0 -2.102877 2.038680 0.692624 6 7 0 1.537950 -1.033549 0.245877 7 7 0 -1.813315 2.731643 -0.432867 8 7 0 -3.461703 3.752061 0.709098 9 7 0 8.616645 1.011322 -1.643887 10 6 0 -1.550181 -0.226179 -0.152420 11 6 0 -0.892476 -1.580417 0.255463 12 6 0 -1.404851 0.801817 0.992791 13 6 0 -3.031911 -0.458062 -0.478799 14 6 0 -0.804404 -2.536399 -0.937979 15 6 0 0.471523 -1.408326 0.874438 16 6 0 -3.957970 -0.864481 0.476859 17 6 0 -3.518047 -0.274841 -1.772118 18 6 0 2.642589 -0.990277 1.071797 19 6 0 -5.295654 -1.082365 0.208395 20 6 0 -4.853704 -0.481112 -2.094479 21 6 0 -3.089189 2.662016 1.353751 22 6 0 2.397844 -1.348081 2.366209 23 6 0 -5.720252 -0.881247 -1.093555 24 6 0 3.937133 -0.570120 0.504539 25 6 0 -2.655617 3.746362 -0.377906 26 6 0 5.120688 -0.636297 1.247337 27 6 0 3.989578 -0.091485 -0.808262 28 6 0 6.324558 -0.230189 0.699991 29 6 0 5.189430 0.316266 -1.365528 30 6 0 6.364498 0.249913 -0.612544 31 6 0 7.610704 0.671239 -1.184042 32 1 0 -1.541911 -2.019570 1.017047 33 1 0 -0.345667 1.026721 1.126257 34 1 0 -1.811792 0.414574 1.925212 35 1 0 -0.142166 -2.124442 -1.698750 36 1 0 -1.790165 -2.697958 -1.378268 37 1 0 -0.409406 -3.502332 -0.615926 38 1 0 -1.040480 1.204234 -1.362687 39 1 0 -2.815904 0.030271 -2.537547 40 1 0 -5.977903 -1.396756 0.987555 41 1 0 -5.224054 -0.337098 -3.102029 42 1 0 -3.493275 2.294102 2.286019 43 1 0 3.083730 -1.388959 3.198420 44 1 0 -2.683378 4.505143 -1.146734 45 1 0 5.108782 -1.015662 2.262710 46 1 0 3.072966 -0.043695 -1.382666 47 1 0 7.237163 -0.285707 1.281992 48 1 0 5.221851 0.687860 -2.383231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416296 0.000000 3 F 8.729070 4.677216 0.000000 4 O 4.628544 4.258001 6.293800 0.000000 5 N 5.099228 3.581367 6.179203 2.942332 0.000000 6 N 2.557396 5.299921 8.705319 3.122450 4.784746 7 N 5.971792 4.709169 6.520039 2.792883 1.353061 8 N 7.173348 4.928719 6.355537 4.797106 2.186860 9 N 9.348711 12.794788 15.771939 9.517020 11.019206 10 C 3.870991 2.881319 5.665676 1.407145 2.479749 11 C 2.835720 3.087563 6.355927 2.390868 3.841099 12 C 3.691369 2.938084 6.376877 2.406277 1.451609 13 C 5.019709 2.367564 4.130835 2.419275 2.910164 14 C 3.908876 4.111503 6.391794 2.806191 5.027548 15 C 1.748213 4.124054 7.824826 3.030992 4.306093 16 C 5.219919 1.355589 3.584307 3.731101 3.451995 17 C 6.257891 3.611494 3.608715 2.749516 3.664702 18 C 2.536378 6.223699 9.963737 4.401854 5.642499 19 C 6.516382 2.335214 2.342410 4.863026 4.491016 20 C 7.393024 4.105110 2.352099 4.136722 4.656646 21 C 5.972033 3.775034 6.077439 4.213058 1.341063 22 C 1.717333 5.979642 10.134292 5.148940 5.876012 23 C 7.477743 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599903 11.123981 5.187698 6.582015 25 C 7.105381 5.335501 6.583580 4.034638 2.089913 26 C 4.708384 8.689313 12.424112 6.557320 7.722895 27 C 4.970607 8.015405 11.062557 4.887638 6.626331 28 C 6.081072 9.958859 13.526682 7.471873 8.727512 29 C 6.287749 9.374800 12.282840 6.053252 7.770485 30 C 6.763469 10.270558 13.466276 7.258634 8.752119 31 C 8.193880 11.663881 14.730348 8.484789 9.987262 32 H 2.772096 2.336312 6.047750 3.301754 4.109662 33 H 3.316592 3.871643 7.430924 2.586453 2.073617 34 H 3.412167 2.283808 6.344818 3.351883 2.059544 35 H 4.371212 4.959759 6.956324 2.513385 5.186004 36 H 4.780912 3.942141 5.466427 3.089476 5.179008 37 H 3.808031 4.623005 7.074190 3.836102 5.939946 38 H 5.232227 4.594777 6.396441 0.976045 2.459530 39 H 6.472758 4.486318 4.493435 2.330192 3.869899 40 H 6.911922 2.573242 2.606735 5.833754 5.187006 41 H 8.350659 5.187911 2.590514 4.760501 5.457606 42 H 5.866620 3.401056 6.105730 4.884743 2.130107 43 H 2.453445 6.790910 11.092449 6.193321 6.702881 44 H 8.044877 6.337305 7.074849 4.632482 3.131079 45 H 4.439777 8.667376 12.658931 7.060072 7.987628 46 H 4.895004 7.392134 10.139779 3.947834 5.952517 47 H 6.782490 10.818851 14.519687 8.513871 9.642949 48 H 7.109288 9.848824 12.403116 6.198680 8.058363 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936366 2.250005 0.000000 9 N 7.606618 10.640025 12.606930 0.000000 10 C 3.216681 2.982717 4.496946 10.349890 0.000000 11 C 2.491209 4.462690 5.936500 10.037332 1.559777 12 C 3.547750 2.433839 3.607639 10.364669 1.545770 13 C 4.662614 3.414864 4.395560 11.798533 1.534867 14 C 3.024350 5.387513 7.022736 10.091621 2.551549 15 C 1.293372 4.906004 6.490547 8.862261 2.557185 16 C 5.503369 4.284770 4.648943 12.889420 2.569216 17 C 5.496457 3.706568 4.730280 12.203336 2.549174 18 C 1.379943 5.997648 7.738456 6.860808 4.434171 19 C 6.833881 5.204283 5.194781 14.190368 3.858991 20 C 6.829033 4.725115 5.264738 13.560262 3.840554 21 C 6.024534 2.196522 1.320053 12.195786 3.602606 22 C 2.309579 6.497140 7.943032 7.766669 4.815501 23 C 7.382328 5.362242 5.460599 14.471742 4.324852 24 C 2.457184 6.696866 8.571223 5.386514 5.537192 25 C 6.389262 1.319905 1.353287 11.668207 4.129639 26 C 3.741223 7.889646 9.654265 4.826546 6.828471 27 C 2.830049 6.464096 8.520376 4.829514 5.580071 28 C 4.874754 8.733887 10.565477 3.505536 7.920740 29 C 4.213305 7.466079 9.536817 3.508046 6.869369 30 C 5.067517 8.547976 10.515037 2.591444 7.942324 31 C 6.467558 9.675828 11.647903 1.157166 9.262365 32 H 3.324527 4.974930 6.090333 10.929920 2.141021 33 H 2.927079 2.737082 4.160671 9.380670 2.157690 34 H 4.017213 3.305956 3.916625 11.038428 2.189877 35 H 2.791847 5.289305 7.165915 9.303376 2.824366 36 H 4.060105 5.511342 6.982398 11.051291 2.769475 37 H 3.260335 6.392723 7.981129 10.143934 3.499912 38 H 3.774050 1.948029 4.079955 9.663144 1.941809 39 H 5.275908 3.568230 4.980911 11.509312 2.712315 40 H 7.561087 6.033661 5.737518 15.024119 4.719589 41 H 7.577481 5.307988 5.861040 13.982467 4.712732 42 H 6.367783 3.225841 2.147864 12.796087 4.009167 43 H 3.351606 7.358441 8.687319 7.734497 5.835522 44 H 7.101836 2.100456 2.148729 11.838263 4.965702 45 H 4.101070 8.320088 9.929658 5.628079 7.127266 46 H 2.447088 5.699154 7.841246 5.649219 4.787514 47 H 5.840705 9.693106 11.449783 3.485115 8.903847 48 H 4.842167 7.581195 9.713698 3.489396 7.188351 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080928 0.000000 15 C 1.507727 2.901641 3.874055 2.487046 0.000000 16 C 3.155762 3.092111 1.391419 3.839538 4.480429 17 C 3.565002 3.642734 1.393762 3.629640 4.919931 18 C 3.675779 4.427145 5.906568 4.279189 2.219739 19 C 4.431506 4.393605 2.446737 4.857953 5.814653 20 C 4.735191 4.803304 2.435136 4.685992 6.167029 21 C 4.902043 2.535277 3.618895 6.123380 5.429189 22 C 3.916048 4.579173 6.194226 4.752279 2.437154 23 C 5.061237 5.080180 2.790016 5.189344 6.518351 24 C 4.940431 5.536912 7.038968 5.331912 3.584671 25 C 5.646628 3.480456 4.222435 6.573717 6.157774 26 C 6.167116 6.686975 8.335238 6.594901 4.727559 27 C 5.213720 5.756878 7.038766 5.383001 4.116097 28 C 7.355698 7.803495 9.433185 7.669658 5.972977 29 C 6.573781 7.020113 8.305198 6.651808 5.500028 30 C 7.534402 7.952640 9.423991 7.698221 6.299843 31 C 8.913259 9.275553 10.725573 9.009080 7.715557 32 H 1.092992 2.824818 2.626017 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143348 2.580826 34 H 2.759202 1.088562 2.833629 4.233313 3.104935 35 H 2.162840 4.171542 3.551862 1.089514 2.740572 36 H 2.173436 4.244858 2.714427 1.091641 3.442829 37 H 2.164816 4.701551 4.020437 1.092139 2.716999 38 H 3.224065 2.417226 2.740489 3.772060 3.757173 39 H 3.754303 3.879386 2.126868 3.632154 4.951604 40 H 5.141134 5.074106 3.422018 5.636626 6.450428 41 H 5.619712 5.714105 3.420740 5.390115 7.028472 42 H 5.089127 2.874172 3.928292 6.399838 5.605369 43 H 4.950542 5.460005 7.196497 5.791718 3.496411 44 H 6.496732 4.463947 5.020061 7.290914 7.000546 45 H 6.353195 6.880650 8.608000 6.893680 4.856506 46 H 4.557379 5.138923 6.185321 4.630909 3.704624 47 H 8.295846 8.714973 10.420363 8.640642 6.870244 48 H 7.035110 7.437989 8.547782 6.985725 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628510 6.822986 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749744 1.389405 8.153463 2.420755 0.000000 21 C 3.736295 4.310465 6.802354 4.494521 4.988292 22 C 6.648299 7.298997 1.365074 7.994790 8.557705 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900637 7.800645 1.474503 9.251726 9.167422 25 C 4.866891 4.342544 7.253163 5.534452 5.064558 26 C 9.114150 9.158357 2.509401 10.477526 10.520472 27 C 8.087804 7.571464 2.481296 9.393134 8.944820 28 C 10.304489 10.148408 3.777945 11.661783 11.524997 29 C 9.405503 8.736983 3.759523 10.694409 10.101076 30 C 10.439445 9.964169 4.269389 11.764695 11.339250 31 C 11.787758 11.184363 5.703649 13.099163 12.550628 32 H 2.731917 3.837790 4.309580 3.952576 4.797543 33 H 4.128813 4.489837 3.605678 5.458304 5.741873 34 H 2.887869 4.129994 4.747993 4.162401 5.119902 35 H 4.569588 3.850061 4.088658 5.592992 5.005569 36 H 3.391535 3.002031 5.344933 4.173259 3.848718 37 H 4.554639 4.627864 4.298082 5.514631 5.573659 38 H 4.021848 2.914384 4.930272 5.079698 4.232799 39 H 3.345376 1.082579 6.622992 3.863588 2.147196 40 H 2.150408 3.863338 8.630481 1.082310 3.406047 41 H 3.832694 2.164024 8.929252 3.394033 1.083077 42 H 3.669557 4.802975 7.064722 4.354954 5.361096 43 H 7.567530 8.338523 2.208184 8.902153 9.583414 44 H 5.752695 4.892445 7.967900 6.315109 5.520079 45 H 9.242192 9.552530 2.738800 10.605515 10.886780 46 H 7.318851 6.606553 2.665638 8.581614 7.970578 47 H 11.238960 11.180440 4.653033 12.603919 12.554992 48 H 9.739557 8.813969 4.626657 10.975797 10.147250 21 22 23 24 25 21 C 0.000000 22 C 6.871207 0.000000 23 C 5.046435 8.836933 0.000000 24 C 7.780557 2.537804 9.793661 0.000000 25 C 2.088642 7.682511 5.596330 7.929381 0.000000 26 C 8.848293 3.028596 11.093501 1.398904 9.073040 27 C 7.897152 3.766951 9.746072 1.398316 7.685889 28 C 9.869696 4.409654 12.195005 2.419412 9.880200 29 C 9.023999 4.948623 10.978578 2.418900 8.618917 30 C 9.952726 5.211612 12.147102 2.795073 9.676915 31 C 11.175478 6.622374 13.421355 4.229350 10.747259 32 H 4.942134 4.218152 4.817568 5.690649 6.035910 33 H 3.202009 3.834581 6.119974 4.612896 3.872315 34 H 2.647509 4.585027 5.105700 6.003172 4.137294 35 H 6.396318 4.855747 5.746898 4.889896 6.521380 36 H 6.154731 5.777777 4.339019 6.393325 6.578678 37 H 7.004288 4.627589 5.941658 5.361503 7.592475 38 H 3.701536 5.678120 5.130490 5.604596 3.168734 39 H 4.705631 7.289022 3.369156 7.430899 4.301055 40 H 4.995237 8.488592 2.159434 9.961153 6.273255 41 H 5.779819 9.434884 2.139223 9.848298 5.540069 42 H 1.080634 6.926558 5.144297 8.160171 3.147575 43 H 7.610397 1.079206 9.807596 2.942072 8.491274 44 H 3.132766 8.509983 6.183739 8.503890 1.080562 45 H 9.030962 2.733203 11.338015 2.159268 9.483440 46 H 7.265054 4.026323 8.837746 2.141366 6.941955 47 H 10.739077 5.071802 13.186831 3.402282 10.811103 48 H 9.323932 5.888739 11.129015 3.401798 8.685059 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452819 2.453876 1.434278 32 H 6.808576 6.135685 8.073645 7.512905 8.385548 33 H 5.715009 4.877201 6.800987 6.111550 6.975182 34 H 7.044369 6.433030 8.253308 7.736650 8.562654 35 H 6.212217 4.690116 7.152669 5.873160 7.010997 36 H 7.674904 6.365850 8.732570 7.602662 8.704873 37 H 6.501373 5.569734 7.601633 6.818399 7.743716 38 H 6.939725 5.223768 7.781773 6.292875 7.503808 39 H 8.818115 7.022808 9.700388 8.095727 9.382625 40 H 11.127646 10.211727 12.360991 11.540397 12.554150 41 H 11.225872 9.498037 12.158833 10.577475 11.867462 42 H 9.157863 8.441486 10.260476 9.624708 10.476453 43 H 2.919319 4.307842 4.252982 5.307672 5.288930 44 H 9.647250 8.109987 10.342952 8.920519 10.012811 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292628 3.274571 0.000000 34 H 9.925562 2.612022 1.778364 0.000000 35 H 8.257587 3.057097 4.236969 4.729414 0.000000 36 H 9.988270 2.501875 4.715131 4.538867 1.774128 37 H 9.058897 2.479466 4.852997 4.875062 1.772712 38 H 8.669428 4.038252 2.590197 3.468251 3.464100 39 H 10.533611 4.296515 4.529728 4.590441 3.534860 40 H 13.915554 4.479597 6.133071 4.638598 6.465414 41 H 13.016390 5.775438 6.598263 6.122230 5.566810 42 H 11.746206 4.901620 3.585909 2.547585 6.828751 43 H 6.629018 5.152923 4.678689 5.370282 5.910128 44 H 10.984913 6.968269 4.767683 5.189341 7.121367 45 H 4.580976 6.840411 5.934127 7.074874 6.670459 46 H 4.598004 5.564152 4.373503 5.917173 3.842719 47 H 2.671442 8.952576 7.697144 9.098776 8.168248 48 H 2.673004 8.039934 6.590036 8.252848 6.095099 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973584 4.807043 0.000000 39 H 3.136766 4.686485 2.431175 0.000000 40 H 4.982709 6.165448 6.055322 4.945805 0.000000 41 H 4.509612 6.275368 4.785740 2.500558 4.291370 42 H 6.422480 7.178452 4.529577 5.371271 4.634848 43 H 6.812812 5.587269 6.673639 8.349922 9.327442 44 H 7.261962 8.341004 3.693474 4.687899 7.088123 45 H 7.980120 6.702274 7.475618 9.324006 11.166281 46 H 5.540323 4.967593 4.298623 6.001500 9.453409 47 H 9.715380 8.509923 8.816668 10.758851 13.264957 48 H 7.851247 7.238241 6.365920 8.066085 11.880332 41 42 43 44 45 41 H 0.000000 42 H 6.240984 0.000000 43 H 10.479568 7.593050 0.000000 44 H 5.807367 4.162743 9.320962 0.000000 45 H 11.662263 9.216858 2.261800 10.140086 0.000000 46 H 8.478374 7.876551 4.774536 7.340509 4.286961 47 H 13.210004 11.081777 4.705408 11.281316 2.454516 48 H 10.520653 10.016752 6.327682 8.865281 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422973408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2842 2644. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000366 -0.000001234 -0.000001135 2 9 0.000000112 -0.000001116 -0.000000356 3 9 -0.000000078 0.000000384 0.000000020 4 8 -0.000000102 0.000000630 0.000000207 5 7 0.000000169 -0.000000569 0.000001568 6 7 0.000000172 0.000000017 -0.000000886 7 7 -0.000000435 -0.000000180 0.000001413 8 7 -0.000000254 -0.000000573 0.000002125 9 7 -0.000000104 0.000001338 -0.000000119 10 6 -0.000000028 -0.000000171 0.000000063 11 6 -0.000000023 -0.000000055 -0.000000659 12 6 -0.000000026 -0.000000653 0.000000759 13 6 -0.000000054 0.000000149 -0.000000160 14 6 0.000000088 0.000000415 -0.000001310 15 6 -0.000000017 -0.000000841 -0.000000470 16 6 -0.000000080 -0.000000543 0.000000043 17 6 -0.000000024 0.000000755 0.000000326 18 6 0.000000038 -0.000000464 -0.000000565 19 6 0.000000388 -0.000000383 0.000000127 20 6 -0.000000188 0.000000910 0.000000147 21 6 0.000000097 -0.000000946 0.000001717 22 6 0.000000289 -0.000001304 -0.000000799 23 6 -0.000000083 0.000000361 -0.000000184 24 6 0.000000019 -0.000000008 -0.000000572 25 6 -0.000000217 0.000000573 0.000002629 26 6 0.000000275 -0.000000526 -0.000000533 27 6 -0.000000039 0.000000718 -0.000000505 28 6 0.000000142 -0.000000076 -0.000000359 29 6 -0.000000206 0.000000961 -0.000000320 30 6 -0.000000100 0.000000657 -0.000000385 31 6 -0.000000211 0.000000999 -0.000000108 32 1 0.000000271 -0.000000572 -0.000001039 33 1 -0.000000002 -0.000000610 0.000000647 34 1 0.000000167 -0.000001134 0.000000387 35 1 -0.000000024 0.000000902 -0.000001113 36 1 0.000000032 0.000000672 -0.000001249 37 1 0.000000100 0.000000347 -0.000001811 38 1 -0.000000230 0.000000706 0.000000764 39 1 -0.000000210 0.000001221 0.000000246 40 1 0.000000089 -0.000000856 -0.000000252 41 1 -0.000000238 0.000001431 0.000000241 42 1 0.000000142 -0.000001382 0.000001555 43 1 0.000000292 -0.000001561 -0.000000953 44 1 -0.000000289 0.000000436 0.000002692 45 1 0.000000216 -0.000000910 -0.000000946 46 1 -0.000000062 0.000000867 -0.000000231 47 1 0.000000108 -0.000000312 -0.000000642 48 1 -0.000000250 0.000001530 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000093 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 20 47 DE= 1.14D-10 DEPred=-2.37D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00167 0.00257 0.00315 0.00385 0.00516 Eigenvalues --- 0.00605 0.01003 0.01213 0.01505 0.01540 Eigenvalues --- 0.01820 0.01878 0.01924 0.02089 0.02121 Eigenvalues --- 0.02172 0.02184 0.02200 0.02210 0.02225 Eigenvalues --- 0.02227 0.02234 0.02238 0.02264 0.02275 Eigenvalues --- 0.02303 0.02310 0.02326 0.02335 0.02478 Eigenvalues --- 0.02535 0.02564 0.02921 0.03398 0.03941 Eigenvalues --- 0.04822 0.04941 0.05292 0.05466 0.05600 Eigenvalues --- 0.05669 0.05879 0.06070 0.06599 0.06718 Eigenvalues --- 0.07412 0.08290 0.08336 0.09363 0.12095 Eigenvalues --- 0.13717 0.14684 0.15107 0.15932 0.15973 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16016 0.16067 0.16149 0.16645 0.16914 Eigenvalues --- 0.17864 0.19064 0.20843 0.21541 0.21979 Eigenvalues --- 0.22635 0.22784 0.23187 0.23843 0.23948 Eigenvalues --- 0.24177 0.24647 0.24718 0.25003 0.25030 Eigenvalues --- 0.25101 0.25829 0.26136 0.26824 0.27400 Eigenvalues --- 0.27609 0.28714 0.29235 0.30777 0.31364 Eigenvalues --- 0.31967 0.32672 0.33865 0.34546 0.34649 Eigenvalues --- 0.34704 0.34771 0.34856 0.34982 0.35246 Eigenvalues --- 0.35484 0.35512 0.35544 0.35624 0.35676 Eigenvalues --- 0.35728 0.35739 0.35761 0.35989 0.36182 Eigenvalues --- 0.36369 0.40279 0.42144 0.42279 0.42891 Eigenvalues --- 0.43126 0.43570 0.45016 0.45840 0.46305 Eigenvalues --- 0.46810 0.47092 0.47627 0.47888 0.48170 Eigenvalues --- 0.48641 0.49176 0.49717 0.50712 0.52311 Eigenvalues --- 0.52766 0.53335 0.55462 0.56508 0.61498 Eigenvalues --- 0.63318 0.66802 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.58140066D-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= 1.66931557D-03 Quartic linear search produced a step of -0.92844. Iteration 1 RMS(Cart)= 0.00005320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60771 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87271 0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 0.00000 -0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 -0.00000 0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 0.00000 -0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 -0.00000 0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 -0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 0.00000 0.00001 -0.00001 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 -0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00001 0.00001 3.13134 D5 -2.80330 0.00000 -0.00001 -0.00000 -0.00001 -2.80331 D6 -0.72203 -0.00000 -0.00001 -0.00000 -0.00001 -0.72204 D7 1.39998 -0.00000 -0.00001 -0.00000 -0.00001 1.39997 D8 3.11146 0.00000 0.00001 -0.00001 0.00000 3.11147 D9 0.00129 0.00000 0.00000 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0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 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=-4.412643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741706 -1.756063 2.566264 2 9 0 -3.543385 -1.064389 1.751919 3 9 0 -7.013211 -1.084978 -1.384357 4 8 0 -0.862904 0.247620 -1.285223 5 7 0 -2.102872 2.038675 0.692636 6 7 0 1.537949 -1.033549 0.245867 7 7 0 -1.813329 2.731639 -0.432858 8 7 0 -3.461689 3.752063 0.709142 9 7 0 8.616651 1.011317 -1.643877 10 6 0 -1.550181 -0.226178 -0.152428 11 6 0 -0.892476 -1.580420 0.255442 12 6 0 -1.404845 0.801809 0.992790 13 6 0 -3.031913 -0.458057 -0.478802 14 6 0 -0.804404 -2.536390 -0.938009 15 6 0 0.471522 -1.408336 0.874421 16 6 0 -3.957968 -0.864481 0.476859 17 6 0 -3.518054 -0.274829 -1.772118 18 6 0 2.642587 -0.990284 1.071790 19 6 0 -5.295653 -1.082361 0.208399 20 6 0 -4.853714 -0.481096 -2.094474 21 6 0 -3.089168 2.662015 1.353784 22 6 0 2.397839 -1.348106 2.366196 23 6 0 -5.720258 -0.881235 -1.093548 24 6 0 3.937132 -0.570121 0.504538 25 6 0 -2.655624 3.746364 -0.377878 26 6 0 5.120669 -0.636201 1.247375 27 6 0 3.989597 -0.091579 -0.808296 28 6 0 6.324540 -0.230094 0.700031 29 6 0 5.189451 0.316170 -1.365560 30 6 0 6.364501 0.249912 -0.612539 31 6 0 7.610708 0.671235 -1.184034 32 1 0 -1.541912 -2.019580 1.017021 33 1 0 -0.345659 1.026711 1.126251 34 1 0 -1.811781 0.414560 1.925211 35 1 0 -0.142161 -2.124428 -1.698774 36 1 0 -1.790164 -2.697941 -1.378304 37 1 0 -0.409411 -3.502328 -0.615964 38 1 0 -1.040493 1.204241 -1.362692 39 1 0 -2.815915 0.030286 -2.537548 40 1 0 -5.977900 -1.396755 0.987560 41 1 0 -5.224068 -0.337076 -3.102021 42 1 0 -3.493236 2.294100 2.286060 43 1 0 3.083725 -1.389003 3.198407 44 1 0 -2.683395 4.505146 -1.146703 45 1 0 5.108748 -1.015483 2.262778 46 1 0 3.072999 -0.043859 -1.382727 47 1 0 7.237131 -0.285536 1.282062 48 1 0 5.221887 0.687691 -2.383289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628549 4.258001 6.293800 0.000000 5 N 5.099229 3.581363 6.179202 2.942333 0.000000 6 N 2.557396 5.299915 8.705321 3.122455 4.784740 7 N 5.971801 4.709159 6.520023 2.792881 1.353061 8 N 7.173345 4.928719 6.355550 4.797113 2.186860 9 N 9.348713 12.794783 15.771950 9.517029 11.019208 10 C 3.870993 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355926 2.390868 3.841099 12 C 3.691370 2.938082 6.376878 2.406277 1.451610 13 C 5.019706 2.367564 4.130835 2.419275 2.910164 14 C 3.908874 4.111510 6.391800 2.806187 5.027548 15 C 1.748212 4.124049 7.824824 3.030997 4.306092 16 C 5.219911 1.355589 3.584306 3.731102 3.451993 17 C 6.257889 3.611493 3.608715 2.749517 3.664704 18 C 2.536379 6.223690 9.963737 4.401861 5.642493 19 C 6.516373 2.335213 2.342410 4.863026 4.491014 20 C 7.393020 4.105110 2.352099 4.136723 4.656647 21 C 5.972028 3.775038 6.077458 4.213064 1.341063 22 C 1.717333 5.979630 10.134286 5.148947 5.876010 23 C 7.477736 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123984 5.187706 6.582009 25 C 7.105387 5.335494 6.583573 4.034641 2.089913 26 C 4.708383 8.689289 12.424108 6.557312 7.722839 27 C 4.970609 8.015415 11.062571 4.887667 6.626383 28 C 6.081072 9.958838 13.526682 7.471867 8.727465 29 C 6.287752 9.374809 12.282856 6.053277 7.770532 30 C 6.763471 10.270552 13.466284 7.258643 8.752117 31 C 8.193881 11.663876 14.730357 8.484798 9.987263 32 H 2.772095 2.336313 6.047744 3.301753 4.109663 33 H 3.316600 3.871642 7.430924 2.586452 2.073617 34 H 3.412162 2.283807 6.344819 3.351883 2.059544 35 H 4.371208 4.959767 6.956339 2.513385 5.186006 36 H 4.780912 3.942154 5.466435 3.089466 5.179006 37 H 3.808029 4.623008 7.074191 3.836101 5.939945 38 H 5.232239 4.594774 6.396433 0.976045 2.459533 39 H 6.472759 4.486319 4.493435 2.330194 3.869903 40 H 6.911911 2.573242 2.606734 5.833754 5.187003 41 H 8.350655 5.187911 2.590514 4.760501 5.457608 42 H 5.866607 3.401069 6.105764 4.884751 2.130107 43 H 2.453444 6.790897 11.092442 6.193331 6.702883 44 H 8.044886 6.337296 7.074834 4.632484 3.131079 45 H 4.439777 8.667340 12.658923 7.060055 7.987534 46 H 4.895007 7.392160 10.139801 3.947886 5.952623 47 H 6.782489 10.818822 14.519682 8.513858 9.642875 48 H 7.109291 9.848843 12.403138 6.198717 8.058446 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606618 10.640045 12.606930 0.000000 10 C 3.216681 2.982712 4.496951 10.349894 0.000000 11 C 2.491210 4.462688 5.936504 10.037331 1.559777 12 C 3.547742 2.433840 3.607639 10.364666 1.545770 13 C 4.662615 3.414853 4.395569 11.798539 1.534867 14 C 3.024353 5.387508 7.022743 10.091618 2.551549 15 C 1.293372 4.906008 6.490546 8.862261 2.557186 16 C 5.503367 4.284757 4.648949 12.889422 2.569216 17 C 5.496462 3.706556 4.730295 12.203348 2.549174 18 C 1.379943 5.997654 7.738446 6.860809 4.434170 19 C 6.833880 5.204267 5.194789 14.190372 3.858991 20 C 6.829038 4.725101 5.264754 13.560276 3.840554 21 C 6.024524 2.196521 1.320054 12.195777 3.602612 22 C 2.309579 6.497151 7.943024 7.766672 4.815502 23 C 7.382331 5.362226 5.460612 14.471751 4.324852 24 C 2.457184 6.696875 8.571213 5.386514 5.537193 25 C 6.389263 1.319905 1.353287 11.668223 4.129639 26 C 3.741228 7.889604 9.654192 4.826546 6.828456 27 C 2.830043 6.464168 8.520438 4.829514 5.580092 28 C 4.874757 8.733854 10.565412 3.505536 7.920728 29 C 4.213301 7.466147 9.536874 3.508047 6.869387 30 C 5.067517 8.547991 10.515032 2.591443 7.942326 31 C 6.467558 9.675846 11.647901 1.157166 9.262367 32 H 3.324528 4.974928 6.090336 10.929919 2.141021 33 H 2.927069 2.737089 4.160669 9.380664 2.157690 34 H 4.017202 3.305957 3.916624 11.038420 2.189877 35 H 2.791848 5.289304 7.165925 9.303370 2.824369 36 H 4.060107 5.511329 6.982405 11.051286 2.769472 37 H 3.260343 6.392719 7.981134 10.143934 3.499911 38 H 3.774060 1.948028 4.079961 9.663164 1.941808 39 H 5.275915 3.568222 4.980928 11.509329 2.712315 40 H 7.561086 6.033646 5.737523 15.024121 4.719589 41 H 7.577487 5.307974 5.861059 13.982484 4.712732 42 H 6.367768 3.225841 2.147864 12.796067 4.009176 43 H 3.351606 7.358458 8.687314 7.734502 5.835524 44 H 7.101841 2.100456 2.148729 11.838289 4.965701 45 H 4.101081 8.320008 9.929535 5.628078 7.127241 46 H 2.447076 5.699284 7.841370 5.649219 4.787554 47 H 5.840710 9.693045 11.449681 3.485115 8.903827 48 H 4.842161 7.581303 9.713804 3.489397 7.188379 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155762 3.092111 1.391419 3.839544 4.480426 17 C 3.565000 3.642736 1.393762 3.629641 4.919932 18 C 3.675779 4.427137 5.906568 4.279191 2.219739 19 C 4.431506 4.393605 2.446737 4.857960 5.814650 20 C 4.735190 4.803306 2.435136 4.685996 6.167029 21 C 4.902047 2.535276 3.618908 6.123387 5.429186 22 C 3.916048 4.579169 6.194224 4.752279 2.437154 23 C 5.061236 5.080181 2.790017 5.189350 6.518350 24 C 4.940432 5.536903 7.038970 5.331915 3.584671 25 C 5.646628 3.480457 4.222432 6.573717 6.157777 26 C 6.167122 6.686929 8.335227 6.594930 4.727563 27 C 5.213715 5.756914 7.038784 5.382971 4.116095 28 C 7.355703 7.803456 9.433177 7.669682 5.972980 29 C 6.573777 7.020142 8.305215 6.651781 5.500026 30 C 7.534402 7.952635 9.423996 7.698220 6.299844 31 C 8.913259 9.275549 10.725578 9.009078 7.715557 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143345 2.580825 34 H 2.759202 1.088562 2.833630 4.233313 3.104929 35 H 2.162840 4.171541 3.551872 1.089514 2.740570 36 H 2.173435 4.244857 2.714429 1.091641 3.442829 37 H 2.164816 4.701550 4.020437 1.092139 2.717001 38 H 3.224066 2.417230 2.740483 3.772057 3.757183 39 H 3.754302 3.879389 2.126868 3.632152 4.951607 40 H 5.141135 5.074106 3.422019 5.636634 6.450425 41 H 5.619711 5.714106 3.420740 5.390117 7.028473 42 H 5.089133 2.874171 3.928314 6.399850 5.605361 43 H 4.950541 5.460005 7.196495 5.791716 3.496410 44 H 6.496731 4.463947 5.020054 7.290912 7.000551 45 H 6.353208 6.880575 8.607982 6.893734 4.856515 46 H 4.557369 5.139000 6.185353 4.630846 3.704618 47 H 8.295854 8.714915 10.420349 8.640679 6.870248 48 H 7.035102 7.438044 8.547808 6.985679 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736306 4.310483 6.802339 4.494534 4.988312 22 C 6.648291 7.298998 1.365074 7.994782 8.557704 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800651 1.474503 9.251725 9.167429 25 C 4.866884 4.342544 7.253165 5.534443 5.064556 26 C 9.114135 9.158355 2.509402 10.477514 10.520472 27 C 8.087818 7.571484 2.481296 9.393146 8.944838 28 C 10.304476 10.148408 3.777946 11.661774 11.525000 29 C 9.405516 8.737003 3.759523 10.694422 10.101095 30 C 10.439446 9.964179 4.269390 11.764697 11.339261 31 C 11.787759 11.184375 5.703649 13.099166 12.550641 32 H 2.731914 3.837784 4.309580 3.952571 4.797537 33 H 4.128813 4.489838 3.605669 5.458304 5.741874 34 H 2.887869 4.129996 4.747979 4.162401 5.119904 35 H 4.569599 3.850072 4.088658 5.593005 5.005582 36 H 3.391546 3.002027 5.344935 4.173270 3.848719 37 H 4.554641 4.627861 4.298089 5.514633 5.573657 38 H 4.021842 2.914376 4.930286 5.079691 4.232791 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669580 4.803002 7.064698 4.354983 5.361128 43 H 7.567522 8.338524 2.208185 8.902143 9.583413 44 H 5.752685 4.892439 7.967907 6.315096 5.520069 45 H 9.242167 9.552522 2.738803 10.605495 10.886775 46 H 7.318878 6.606584 2.665638 8.581638 7.970604 47 H 11.238940 11.180436 4.653034 12.603903 12.554990 48 H 9.739580 8.813997 4.626657 10.975818 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871193 0.000000 23 C 5.046453 8.836928 0.000000 24 C 7.780540 2.537805 9.793664 0.000000 25 C 2.088642 7.682516 5.596324 7.929383 0.000000 26 C 8.848219 3.028593 11.093497 1.398904 9.072985 27 C 7.897201 3.766956 9.746087 1.398316 7.685963 28 C 9.869629 4.409653 12.195002 2.419412 9.880154 29 C 9.024043 4.948628 10.978594 2.418901 8.618987 30 C 9.952714 5.211615 12.147109 2.795073 9.676925 31 C 11.175467 6.622377 13.421364 4.229350 10.747273 32 H 4.942139 4.218151 4.817562 5.690650 6.035910 33 H 3.202004 3.834580 6.119974 4.612884 3.872318 34 H 2.647508 4.585015 5.105701 6.003158 4.137294 35 H 6.396327 4.855745 5.746912 4.889896 6.521385 36 H 6.154741 5.777777 4.339026 6.393327 6.578673 37 H 7.004293 4.627592 5.941659 5.361511 7.592476 38 H 3.701542 5.678135 5.130482 5.604611 3.168737 39 H 4.705649 7.289026 3.369156 7.430909 4.301058 40 H 4.995248 8.488581 2.159433 9.961149 6.273246 41 H 5.779840 9.434885 2.139223 9.848308 5.540068 42 H 1.080634 6.926533 5.144330 8.160144 3.147575 43 H 7.610386 1.079206 9.807590 2.942074 8.491285 44 H 3.132766 8.509992 6.183725 8.503900 1.080562 45 H 9.030841 2.733196 11.338004 2.159269 9.483339 46 H 7.265160 4.026329 8.837771 2.141366 6.942091 47 H 10.738978 5.071799 13.186823 3.402283 10.811023 48 H 9.324017 5.888745 11.129038 3.401798 8.685178 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135680 8.073650 7.512901 8.385549 33 H 5.714954 4.877242 6.800940 6.111582 6.975174 34 H 7.044319 6.433057 8.253264 7.736673 8.562644 35 H 6.212245 4.690080 7.152691 5.873128 7.010994 36 H 7.674931 6.365820 8.732592 7.602634 8.704871 37 H 6.501423 5.569693 7.601675 6.818364 7.743720 38 H 6.939712 5.223822 7.781765 6.292924 7.503826 39 H 8.818118 7.022831 9.700394 8.095750 9.382640 40 H 11.127632 10.211738 12.360979 11.540408 12.554150 41 H 11.225877 9.498056 12.158840 10.577496 11.867477 42 H 9.157778 8.441523 10.260399 9.624739 10.476429 43 H 2.919312 4.307851 4.252980 5.307682 5.288935 44 H 9.647201 8.110070 10.342912 8.920601 10.012830 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292621 3.274576 0.000000 34 H 9.925552 2.612025 1.778364 0.000000 35 H 8.257582 3.057096 4.236963 4.729414 0.000000 36 H 9.988267 2.501876 4.715127 4.538870 1.774128 37 H 9.058899 2.479463 4.852996 4.875061 1.772712 38 H 8.669446 4.038251 2.590203 3.468254 3.464100 39 H 10.533626 4.296509 4.529730 4.590443 3.534869 40 H 13.915555 4.479594 6.133071 4.638599 6.465427 41 H 13.016407 5.775431 6.598263 6.122232 5.566822 42 H 11.746184 4.901629 3.585899 2.547582 6.828763 43 H 6.629023 5.152920 4.678694 5.370274 5.910124 44 H 10.984937 6.968266 4.767687 5.189341 7.121370 45 H 4.580975 6.840425 5.934038 7.074793 6.670510 46 H 4.598004 5.564141 4.373593 5.917236 3.842643 47 H 2.671442 8.952584 7.697076 9.098713 8.168283 48 H 2.673004 8.039925 6.590097 8.252893 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807042 0.000000 39 H 3.136755 4.686481 2.431168 0.000000 40 H 4.982724 6.165451 6.055316 4.945805 0.000000 41 H 4.509610 6.275366 4.785731 2.500557 4.291370 42 H 6.422499 7.178461 4.529584 5.371295 4.634875 43 H 6.812811 5.587268 6.673658 8.349928 9.327430 44 H 7.261953 8.341003 3.693475 4.687898 7.088108 45 H 7.980171 6.702361 7.475586 9.324004 11.166258 46 H 5.540263 4.967505 4.298718 6.001534 9.453431 47 H 9.715415 8.509986 8.816645 10.758852 13.264938 48 H 7.851200 7.238177 6.365991 8.066116 11.880352 41 42 43 44 45 41 H 0.000000 42 H 6.241017 0.000000 43 H 10.479569 7.593026 0.000000 44 H 5.807358 4.162743 9.320978 0.000000 45 H 11.662264 9.216725 2.261778 10.139991 0.000000 46 H 8.478400 7.876643 4.774548 7.340656 4.286961 47 H 13.210008 11.081666 4.705401 11.281240 2.454514 48 H 10.520679 10.016823 6.327694 8.865415 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420007744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000334 -0.000001274 -0.000001142 2 9 0.000000117 -0.000001117 -0.000000365 3 9 -0.000000113 0.000000403 0.000000002 4 8 -0.000000204 0.000000601 0.000000147 5 7 0.000000121 -0.000000630 0.000001691 6 7 -0.000000080 -0.000000191 -0.000000760 7 7 -0.000000348 -0.000000108 0.000001305 8 7 -0.000000014 -0.000000629 0.000002150 9 7 -0.000000278 0.000001317 -0.000000021 10 6 0.000000093 -0.000000171 0.000000151 11 6 0.000000104 -0.000000089 -0.000000611 12 6 -0.000000050 -0.000000736 0.000000600 13 6 -0.000000063 0.000000093 -0.000000059 14 6 0.000000051 0.000000431 -0.000001282 15 6 0.000000076 -0.000000646 -0.000000682 16 6 0.000000114 -0.000000529 0.000000112 17 6 -0.000000156 0.000000780 0.000000142 18 6 0.000000138 -0.000000424 -0.000000484 19 6 0.000000129 -0.000000384 -0.000000046 20 6 -0.000000123 0.000000922 0.000000127 21 6 -0.000000067 -0.000000753 0.000001607 22 6 0.000000260 -0.000001252 -0.000000787 23 6 -0.000000034 0.000000335 -0.000000039 24 6 0.000000046 -0.000000031 -0.000000599 25 6 -0.000000347 0.000000521 0.000002701 26 6 0.000000257 -0.000000550 -0.000000604 27 6 -0.000000061 0.000000767 -0.000000457 28 6 0.000000069 -0.000000079 -0.000000362 29 6 -0.000000280 0.000000955 -0.000000304 30 6 -0.000000177 0.000000624 -0.000000282 31 6 0.000000179 0.000001109 -0.000000322 32 1 0.000000267 -0.000000589 -0.000000994 33 1 0.000000015 -0.000000600 0.000000605 34 1 0.000000163 -0.000001117 0.000000417 35 1 -0.000000034 0.000000910 -0.000001113 36 1 0.000000002 0.000000648 -0.000001275 37 1 0.000000117 0.000000329 -0.000001829 38 1 -0.000000139 0.000000734 0.000000808 39 1 -0.000000177 0.000001226 0.000000262 40 1 0.000000134 -0.000000847 -0.000000224 41 1 -0.000000234 0.000001432 0.000000267 42 1 0.000000123 -0.000001395 0.000001588 43 1 0.000000319 -0.000001544 -0.000000954 44 1 -0.000000294 0.000000417 0.000002729 45 1 0.000000216 -0.000000973 -0.000000919 46 1 -0.000000083 0.000000865 -0.000000239 47 1 0.000000139 -0.000000315 -0.000000636 48 1 -0.000000227 0.000001556 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002729 RMS 0.000000748 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 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 20 48 DE= -7.14D-11 DEPred=-4.41D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00144 0.00289 0.00333 0.00404 0.00537 Eigenvalues --- 0.00600 0.01000 0.01191 0.01527 0.01587 Eigenvalues --- 0.01819 0.01877 0.02000 0.02095 0.02122 Eigenvalues --- 0.02173 0.02189 0.02209 0.02210 0.02224 Eigenvalues --- 0.02228 0.02235 0.02241 0.02264 0.02274 Eigenvalues --- 0.02303 0.02310 0.02331 0.02362 0.02483 Eigenvalues --- 0.02535 0.02686 0.02919 0.03397 0.03940 Eigenvalues --- 0.04865 0.04944 0.05322 0.05476 0.05599 Eigenvalues --- 0.05662 0.05871 0.06066 0.06588 0.06712 Eigenvalues --- 0.07428 0.08305 0.08338 0.09351 0.12029 Eigenvalues --- 0.13168 0.14559 0.15193 0.15915 0.15978 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16012 0.16064 0.16147 0.16576 0.16917 Eigenvalues --- 0.17978 0.19039 0.21039 0.21364 0.21994 Eigenvalues --- 0.22600 0.22756 0.23222 0.23838 0.24045 Eigenvalues --- 0.24223 0.24652 0.24770 0.24987 0.25060 Eigenvalues --- 0.25092 0.25832 0.26159 0.26829 0.27445 Eigenvalues --- 0.27582 0.28695 0.29245 0.30811 0.31370 Eigenvalues --- 0.31981 0.32641 0.33894 0.34525 0.34632 Eigenvalues --- 0.34691 0.34768 0.34852 0.34978 0.35256 Eigenvalues --- 0.35473 0.35511 0.35536 0.35620 0.35679 Eigenvalues --- 0.35704 0.35742 0.35757 0.35968 0.36172 Eigenvalues --- 0.36384 0.39674 0.42083 0.42288 0.42880 Eigenvalues --- 0.43106 0.43502 0.44987 0.45820 0.46359 Eigenvalues --- 0.46798 0.47085 0.47678 0.47936 0.48167 Eigenvalues --- 0.48664 0.49234 0.49673 0.50692 0.52214 Eigenvalues --- 0.52785 0.53420 0.55442 0.56494 0.61522 Eigenvalues --- 0.62799 0.66849 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.94457415D-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= 1.44354441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.809357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741696 -1.756099 2.566249 2 9 0 -3.543375 -1.064385 1.751926 3 9 0 -7.013232 -1.084942 -1.384317 4 8 0 -0.862910 0.247586 -1.285247 5 7 0 -2.102837 2.038665 0.692617 6 7 0 1.537942 -1.033575 0.245857 7 7 0 -1.813306 2.731615 -0.432890 8 7 0 -3.461613 3.752086 0.709144 9 7 0 8.616629 1.011401 -1.643835 10 6 0 -1.550180 -0.226200 -0.152443 11 6 0 -0.892484 -1.580447 0.255427 12 6 0 -1.404823 0.801792 0.992769 13 6 0 -3.031917 -0.458066 -0.478802 14 6 0 -0.804419 -2.536417 -0.938024 15 6 0 0.471515 -1.408369 0.874406 16 6 0 -3.957968 -0.864476 0.476868 17 6 0 -3.518069 -0.274838 -1.772115 18 6 0 2.642577 -0.990303 1.071784 19 6 0 -5.295659 -1.082342 0.208423 20 6 0 -4.853734 -0.481090 -2.094457 21 6 0 -3.089102 2.662034 1.353785 22 6 0 2.397828 -1.348133 2.366188 23 6 0 -5.720273 -0.881214 -1.093521 24 6 0 3.937120 -0.570123 0.504540 25 6 0 -2.655574 3.746361 -0.377895 26 6 0 5.120653 -0.636185 1.247385 27 6 0 3.989587 -0.091579 -0.808294 28 6 0 6.324521 -0.230056 0.700052 29 6 0 5.189439 0.316190 -1.365548 30 6 0 6.364484 0.249952 -0.612518 31 6 0 7.610689 0.671299 -1.184002 32 1 0 -1.541922 -2.019603 1.017007 33 1 0 -0.345634 1.026682 1.126219 34 1 0 -1.811755 0.414552 1.925195 35 1 0 -0.142174 -2.124459 -1.698790 36 1 0 -1.790181 -2.697960 -1.378318 37 1 0 -0.409433 -3.502358 -0.615980 38 1 0 -1.040492 1.204208 -1.362719 39 1 0 -2.815933 0.030267 -2.537553 40 1 0 -5.977901 -1.396724 0.987592 41 1 0 -5.224096 -0.337068 -3.102001 42 1 0 -3.493155 2.294137 2.286073 43 1 0 3.083710 -1.389025 3.198401 44 1 0 -2.683347 4.505138 -1.146725 45 1 0 5.108730 -1.015467 2.262789 46 1 0 3.072993 -0.043874 -1.382732 47 1 0 7.237108 -0.285482 1.282091 48 1 0 5.221876 0.687713 -2.383276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628557 4.258001 6.293799 0.000000 5 N 5.099226 3.581369 6.179203 2.942334 0.000000 6 N 2.557395 5.299904 8.705325 3.122458 4.784719 7 N 5.971805 4.709159 6.520012 2.792877 1.353061 8 N 7.173336 4.928740 6.355582 4.797121 2.186860 9 N 9.348713 12.794756 15.771955 9.517020 11.019131 10 C 3.870992 2.881319 5.665676 1.407145 2.479752 11 C 2.835718 3.087564 6.355930 2.390868 3.841101 12 C 3.691367 2.938084 6.376876 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419274 2.910168 14 C 3.908875 4.111519 6.391816 2.806181 5.027549 15 C 1.748213 4.124041 7.824825 3.031003 4.306087 16 C 5.219899 1.355589 3.584307 3.731101 3.451997 17 C 6.257886 3.611494 3.608715 2.749515 3.664707 18 C 2.536379 6.223671 9.963736 4.401863 5.642461 19 C 6.516360 2.335214 2.342410 4.863025 4.491017 20 C 7.393015 4.105110 2.352099 4.136721 4.656649 21 C 5.972017 3.775060 6.077485 4.213072 1.341063 22 C 1.717333 5.979609 10.134279 5.148952 5.875987 23 C 7.477727 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599873 11.123984 5.187704 6.581962 25 C 7.105385 5.335504 6.583583 4.034645 2.089913 26 C 4.708383 8.689263 12.424106 6.557309 7.722784 27 C 4.970610 8.015397 11.062577 4.887663 6.626335 28 C 6.081072 9.958811 13.526681 7.471862 8.727401 29 C 6.287752 9.374789 12.282862 6.053271 7.770473 30 C 6.763471 10.270528 13.466288 7.258636 8.752051 31 C 8.193882 11.663850 14.730362 8.484790 9.987190 32 H 2.772093 2.336314 6.047742 3.301752 4.109671 33 H 3.316601 3.871643 7.430923 2.586452 2.073617 34 H 3.412153 2.283809 6.344818 3.351883 2.059544 35 H 4.371210 4.959774 6.956359 2.513379 5.186003 36 H 4.780912 3.942167 5.466455 3.089455 5.179010 37 H 3.808031 4.623016 7.074207 3.836096 5.939947 38 H 5.232247 4.594774 6.396429 0.976045 2.459533 39 H 6.472760 4.486319 4.493435 2.330192 3.869905 40 H 6.911896 2.573242 2.606735 5.833753 5.187006 41 H 8.350652 5.187911 2.590514 4.760500 5.457608 42 H 5.866590 3.401103 6.105807 4.884761 2.130107 43 H 2.453444 6.790872 11.092430 6.193336 6.702857 44 H 8.044886 6.337304 7.074839 4.632487 3.131080 45 H 4.439776 8.667312 12.658917 7.060053 7.987482 46 H 4.895009 7.392147 10.139811 3.947884 5.952584 47 H 6.782488 10.818792 14.519679 8.513852 9.642807 48 H 7.109292 9.848826 12.403149 6.198710 8.058388 6 7 8 9 10 6 N 0.000000 7 N 5.086081 0.000000 8 N 6.936335 2.250005 0.000000 9 N 7.606621 10.639975 12.606816 0.000000 10 C 3.216675 2.982709 4.496962 10.349876 0.000000 11 C 2.491210 4.462686 5.936513 10.037335 1.559778 12 C 3.547720 2.433841 3.607640 10.364609 1.545770 13 C 4.662613 3.414848 4.395593 11.798529 1.534867 14 C 3.024361 5.387501 7.022757 10.091647 2.551548 15 C 1.293372 4.906006 6.490540 8.862263 2.557185 16 C 5.503362 4.284753 4.648975 12.889407 2.569216 17 C 5.496466 3.706548 4.730322 12.203351 2.549174 18 C 1.379944 5.997633 7.738404 6.860810 4.434162 19 C 6.833878 5.204261 5.194819 14.190362 3.858991 20 C 6.829043 4.725090 5.264785 13.560283 3.840554 21 C 6.024498 2.196521 1.320053 12.195674 3.602624 22 C 2.309579 6.497140 7.942989 7.766671 4.815496 23 C 7.382333 5.362216 5.460643 14.471753 4.324852 24 C 2.457185 6.696838 8.571149 5.386515 5.537181 25 C 6.389244 1.319905 1.353287 11.668126 4.129645 26 C 3.741229 7.889561 9.654114 4.826546 6.828442 27 C 2.830045 6.464126 8.520373 4.829515 5.580080 28 C 4.874759 8.733801 10.565319 3.505536 7.920712 29 C 4.213303 7.466094 9.536793 3.508047 6.869373 30 C 5.067519 8.547933 10.514937 2.591444 7.942311 31 C 6.467561 9.675781 11.647794 1.157166 9.262351 32 H 3.324527 4.974929 6.090352 10.929923 2.141022 33 H 2.927039 2.737093 4.160662 9.380597 2.157689 34 H 4.017179 3.305957 3.916624 11.038361 2.189878 35 H 2.791857 5.289295 7.165934 9.303402 2.824368 36 H 4.060114 5.511321 6.982427 11.051315 2.769471 37 H 3.260356 6.392714 7.981147 10.143979 3.499911 38 H 3.774058 1.948023 4.079967 9.663136 1.941808 39 H 5.275923 3.568213 4.980952 11.509337 2.712315 40 H 7.561081 6.033640 5.737551 15.024107 4.719589 41 H 7.577495 5.307962 5.861089 13.982500 4.712732 42 H 6.367739 3.225840 2.147864 12.795956 4.009191 43 H 3.351606 7.358445 8.687271 7.734500 5.835517 44 H 7.101825 2.100456 2.148729 11.838191 4.965705 45 H 4.101082 8.319969 9.929459 5.628078 7.127228 46 H 2.447078 5.699250 7.841322 5.649220 4.787545 47 H 5.840712 9.692988 11.449579 3.485115 8.903810 48 H 4.842163 7.581248 9.713723 3.489398 7.188366 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080937 0.000000 15 C 1.507727 2.901632 3.874053 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839554 4.480422 17 C 3.565002 3.642735 1.393762 3.629648 4.919934 18 C 3.675780 4.427109 5.906562 4.279202 2.219739 19 C 4.431509 4.393604 2.446737 4.857974 5.814648 20 C 4.735192 4.803305 2.435136 4.686006 6.167031 21 C 4.902057 2.535277 3.618932 6.123402 5.429178 22 C 3.916048 4.579149 6.194217 4.752286 2.437154 23 C 5.061239 5.080180 2.790016 5.189364 6.518350 24 C 4.940433 5.536865 7.038963 5.331931 3.584672 25 C 5.646633 3.480458 4.222443 6.573721 6.157775 26 C 6.167124 6.686886 8.335217 6.594951 4.727564 27 C 5.213717 5.756874 7.038779 5.382988 4.116096 28 C 7.355705 7.803406 9.433166 7.669705 5.972981 29 C 6.573779 7.020097 8.305209 6.651803 5.500027 30 C 7.534405 7.952584 9.423987 7.698245 6.299845 31 C 8.913263 9.275495 10.725569 9.009106 7.715560 32 H 1.092992 2.824827 2.626010 2.152476 2.108997 33 H 2.802578 1.090993 3.463624 4.143339 2.580817 34 H 2.759204 1.088562 2.833631 4.233316 3.104919 35 H 2.162840 4.171536 3.551880 1.089514 2.740573 36 H 2.173435 4.244858 2.714436 1.091642 3.442831 37 H 2.164816 4.701550 4.020442 1.092139 2.717004 38 H 3.224066 2.417230 2.740482 3.772051 3.757187 39 H 3.754303 3.879388 2.126869 3.632154 4.951611 40 H 5.141137 5.074105 3.422018 5.636649 6.450420 41 H 5.619714 5.714105 3.420740 5.390128 7.028477 42 H 5.089147 2.874172 3.928346 6.399871 5.605352 43 H 4.950541 5.459984 7.196486 5.791724 3.496410 44 H 6.496735 4.463948 5.020062 7.290914 7.000550 45 H 6.353210 6.880535 8.607971 6.893753 4.856515 46 H 4.557370 5.138968 6.185351 4.630859 3.704619 47 H 8.295856 8.714863 10.420337 8.640705 6.870249 48 H 7.035104 7.437999 8.547803 6.985700 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628495 6.822991 0.000000 19 C 1.381646 2.781082 7.985577 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736333 4.310507 6.802296 4.494563 4.988339 22 C 6.648277 7.298996 1.365074 7.994769 8.557702 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900622 7.800653 1.474503 9.251716 9.167433 25 C 4.866895 4.342555 7.253134 5.534454 5.064566 26 C 9.114119 9.158355 2.509402 10.477502 10.520473 27 C 8.087809 7.571489 2.481297 9.393142 8.944846 28 C 10.304459 10.148408 3.777946 11.661761 11.525003 29 C 9.405505 8.737008 3.759524 10.694417 10.101103 30 C 10.439431 9.964182 4.269391 11.764687 11.339267 31 C 11.787744 11.184378 5.703650 13.099157 12.550648 32 H 2.731913 3.837781 4.309580 3.952570 4.797534 33 H 4.128813 4.489837 3.605633 5.458304 5.741872 34 H 2.887870 4.129996 4.747947 4.162401 5.119903 35 H 4.569609 3.850084 4.088670 5.593020 5.005598 36 H 3.391561 3.002032 5.344944 4.173290 3.848731 37 H 4.554650 4.627867 4.298107 5.514646 5.573667 38 H 4.021841 2.914373 4.930281 5.079689 4.232787 39 H 3.345376 1.082579 6.623006 3.863588 2.147196 40 H 2.150408 3.863338 8.630464 1.082310 3.406048 41 H 3.832695 2.164024 8.929263 3.394033 1.083077 42 H 3.669619 4.803034 7.064648 4.355026 5.361166 43 H 7.567504 8.338521 2.208185 8.902126 9.583408 44 H 5.752693 4.892447 7.967881 6.315103 5.520077 45 H 9.242150 9.552520 2.738803 10.605480 10.886774 46 H 7.318874 6.606592 2.665639 8.581638 7.970615 47 H 11.238921 11.180435 4.653034 12.603888 12.554991 48 H 9.739572 8.814004 4.626658 10.975816 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871156 0.000000 23 C 5.046482 8.836921 0.000000 24 C 7.780478 2.537805 9.793662 0.000000 25 C 2.088642 7.682494 5.596334 7.929334 0.000000 26 C 8.848143 3.028592 11.093492 1.398904 9.072923 27 C 7.897139 3.766956 9.746090 1.398316 7.685909 28 C 9.869541 4.409652 12.194998 2.419412 9.880079 29 C 9.023967 4.948628 10.978597 2.418901 8.618918 30 C 9.952626 5.211614 12.147109 2.795073 9.676847 31 C 11.175370 6.622377 13.421365 4.229351 10.747184 32 H 4.942156 4.218150 4.817560 5.690651 6.035918 33 H 3.201996 3.834559 6.119973 4.612835 3.872317 34 H 2.647508 4.584988 5.105700 6.003117 4.137294 35 H 6.396336 4.855753 5.746930 4.889914 6.521386 36 H 6.154764 5.777783 4.339044 6.393342 6.578680 37 H 7.004307 4.627605 5.941672 5.361538 7.592480 38 H 3.701547 5.678136 5.130478 5.604598 3.168740 39 H 4.705669 7.289030 3.369156 7.430917 4.301069 40 H 4.995276 8.488564 2.159434 9.961137 6.273256 41 H 5.779865 9.434886 2.139224 9.848316 5.540077 42 H 1.080634 6.926487 5.144372 8.160076 3.147575 43 H 7.610342 1.079206 9.807579 2.942074 8.491258 44 H 3.132766 8.509975 6.183732 8.503854 1.080562 45 H 9.030767 2.733194 11.337997 2.159269 9.483282 46 H 7.265113 4.026331 8.837778 2.141366 6.942049 47 H 10.738883 5.071797 13.186818 3.402283 10.810942 48 H 9.323943 5.888746 11.129045 3.401798 8.685108 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808584 6.135681 8.073652 7.512903 8.385551 33 H 5.714901 4.877190 6.800880 6.111524 6.975112 34 H 7.044271 6.433017 8.253211 7.736626 8.562591 35 H 6.212267 4.690100 7.152716 5.873152 7.011021 36 H 7.674950 6.365836 8.732615 7.602655 8.704895 37 H 6.501456 5.569720 7.601713 6.818396 7.743758 38 H 6.939697 5.223806 7.781745 6.292902 7.503804 39 H 8.818124 7.022841 9.700400 8.095760 9.382648 40 H 11.127615 10.211730 12.360962 11.540400 12.554137 41 H 11.225884 9.498069 12.158849 10.577511 11.867489 42 H 9.157693 8.441456 10.260301 9.624659 10.476334 43 H 2.919309 4.307851 4.252977 5.307682 5.288934 44 H 9.647143 8.110018 10.342840 8.920534 10.012753 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790591 0.000000 33 H 8.292556 3.274581 0.000000 34 H 9.925496 2.612035 1.778364 0.000000 35 H 8.257612 3.057096 4.236952 4.729413 0.000000 36 H 9.988294 2.501876 4.715123 4.538876 1.774128 37 H 9.058941 2.479463 4.852991 4.875065 1.772712 38 H 8.669421 4.038252 2.590204 3.468254 3.464093 39 H 10.533635 4.296506 4.529729 4.590443 3.534877 40 H 13.915542 4.479593 6.133070 4.638598 6.465443 41 H 13.016421 5.775427 6.598262 6.122230 5.566839 42 H 11.746079 4.901652 3.585889 2.547583 6.828777 43 H 6.629022 5.152919 4.678673 5.370244 5.910133 44 H 10.984848 6.968273 4.767687 5.189341 7.121369 45 H 4.580976 6.840426 5.933991 7.074747 6.670530 46 H 4.598005 5.564143 4.373549 5.917204 3.842659 47 H 2.671443 8.952586 7.697015 9.098657 8.168310 48 H 2.673005 8.039928 6.590039 8.252849 6.095069 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973562 4.807038 0.000000 39 H 3.136752 4.686483 2.431165 0.000000 40 H 4.982745 6.165466 6.055313 4.945805 0.000000 41 H 4.509620 6.275376 4.785727 2.500557 4.291371 42 H 6.422532 7.178482 4.529591 5.371322 4.634919 43 H 6.812817 5.587282 6.673658 8.349931 9.327408 44 H 7.261956 8.341005 3.693476 4.687905 7.088115 45 H 7.980189 6.702392 7.475573 9.324008 11.166238 46 H 5.540275 4.967525 4.298705 6.001546 9.453429 47 H 9.715440 8.510027 8.816624 10.758857 13.264918 48 H 7.851220 7.238209 6.365968 8.066128 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241053 0.000000 43 H 10.479567 7.592969 0.000000 44 H 5.807364 4.162743 9.320957 0.000000 45 H 11.662268 9.216640 2.261774 10.139937 0.000000 46 H 8.478416 7.876594 4.774550 7.340617 4.286962 47 H 13.210016 11.081560 4.705398 11.281162 2.454514 48 H 10.520697 10.016746 6.327694 8.865345 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748641 0.0628850 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427964666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3399 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2631 2176. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000301 -0.000001432 -0.000001029 2 9 0.000000192 -0.000001128 -0.000000305 3 9 -0.000000035 0.000000376 0.000000026 4 8 0.000000023 0.000000656 0.000000161 5 7 -0.000000178 -0.000000503 0.000001326 6 7 0.000000506 0.000000222 -0.000000885 7 7 0.000000061 0.000000304 0.000001771 8 7 -0.000000242 -0.000000441 0.000002346 9 7 0.000000012 0.000001323 -0.000000187 10 6 -0.000000148 0.000000114 0.000000086 11 6 0.000000048 -0.000000253 -0.000000696 12 6 0.000000006 -0.000000543 0.000000616 13 6 -0.000000019 0.000000130 -0.000000033 14 6 0.000000097 0.000000398 -0.000001325 15 6 -0.000000151 -0.000000503 -0.000000372 16 6 -0.000000196 -0.000000498 -0.000000132 17 6 -0.000000057 0.000000786 0.000000320 18 6 0.000000077 -0.000000704 -0.000000837 19 6 0.000000338 -0.000000364 0.000000005 20 6 -0.000000259 0.000000856 0.000000231 21 6 0.000000117 -0.000001233 0.000001830 22 6 0.000000194 -0.000001006 -0.000000783 23 6 -0.000000008 0.000000322 -0.000000072 24 6 0.000000050 -0.000000033 -0.000000562 25 6 -0.000000361 -0.000000045 0.000002202 26 6 0.000000194 -0.000000431 -0.000000687 27 6 -0.000000063 0.000000634 -0.000000259 28 6 0.000000121 -0.000000082 -0.000000587 29 6 0.000000028 0.000001034 -0.000000147 30 6 -0.000000014 0.000000643 -0.000000412 31 6 -0.000000604 0.000000923 0.000000060 32 1 0.000000191 -0.000000606 -0.000000934 33 1 0.000000048 -0.000000678 0.000000653 34 1 0.000000144 -0.000001175 0.000000372 35 1 -0.000000042 0.000000920 -0.000001116 36 1 0.000000069 0.000000673 -0.000001252 37 1 0.000000097 0.000000319 -0.000001784 38 1 -0.000000182 0.000000675 0.000000816 39 1 -0.000000205 0.000001232 0.000000291 40 1 0.000000119 -0.000000856 -0.000000284 41 1 -0.000000258 0.000001413 0.000000240 42 1 0.000000045 -0.000001402 0.000001537 43 1 0.000000285 -0.000001616 -0.000000984 44 1 -0.000000270 0.000000494 0.000002653 45 1 0.000000224 -0.000000980 -0.000000954 46 1 -0.000000123 0.000000895 -0.000000225 47 1 0.000000067 -0.000000353 -0.000000715 48 1 -0.000000239 0.000001522 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000080 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 20 49 DE= -3.14D-11 DEPred=-2.81D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00136 0.00279 0.00310 0.00375 0.00534 Eigenvalues --- 0.00596 0.00995 0.01174 0.01527 0.01572 Eigenvalues --- 0.01835 0.01878 0.01980 0.02100 0.02121 Eigenvalues --- 0.02173 0.02185 0.02205 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02248 0.02263 0.02276 Eigenvalues --- 0.02303 0.02310 0.02335 0.02356 0.02484 Eigenvalues --- 0.02535 0.02717 0.02918 0.03409 0.03936 Eigenvalues --- 0.04858 0.04950 0.05237 0.05472 0.05600 Eigenvalues --- 0.05676 0.05893 0.06080 0.06609 0.06743 Eigenvalues --- 0.07416 0.08293 0.08333 0.09353 0.12168 Eigenvalues --- 0.13380 0.14633 0.15175 0.15938 0.15982 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16020 0.16069 0.16144 0.16633 0.16923 Eigenvalues --- 0.17950 0.19049 0.20777 0.21502 0.21990 Eigenvalues --- 0.22616 0.22806 0.23176 0.23866 0.24039 Eigenvalues --- 0.24184 0.24635 0.24747 0.24991 0.25055 Eigenvalues --- 0.25118 0.25827 0.26168 0.26870 0.27410 Eigenvalues --- 0.27740 0.28675 0.29210 0.30812 0.31362 Eigenvalues --- 0.31962 0.32693 0.33899 0.34529 0.34633 Eigenvalues --- 0.34718 0.34780 0.34835 0.34979 0.35251 Eigenvalues --- 0.35484 0.35514 0.35530 0.35623 0.35677 Eigenvalues --- 0.35714 0.35737 0.35758 0.35987 0.36177 Eigenvalues --- 0.36380 0.39976 0.42134 0.42405 0.42833 Eigenvalues --- 0.43106 0.43633 0.44998 0.45780 0.46336 Eigenvalues --- 0.46745 0.47085 0.47662 0.47957 0.48185 Eigenvalues --- 0.48679 0.49254 0.49743 0.50761 0.52170 Eigenvalues --- 0.52852 0.53410 0.55401 0.56511 0.61475 Eigenvalues --- 0.63441 0.67010 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.09011759D-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= 1.36021756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.466097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756049 2.566270 2 9 0 -3.543386 -1.064388 1.751920 3 9 0 -7.013211 -1.084981 -1.384358 4 8 0 -0.862904 0.247615 -1.285223 5 7 0 -2.102871 2.038675 0.692632 6 7 0 1.537950 -1.033553 0.245868 7 7 0 -1.813324 2.731639 -0.432862 8 7 0 -3.461689 3.752063 0.709131 9 7 0 8.616650 1.011321 -1.643876 10 6 0 -1.550181 -0.226180 -0.152427 11 6 0 -0.892476 -1.580422 0.255446 12 6 0 -1.404845 0.801810 0.992789 13 6 0 -3.031913 -0.458059 -0.478802 14 6 0 -0.804405 -2.536395 -0.938002 15 6 0 0.471522 -1.408335 0.874424 16 6 0 -3.957969 -0.864481 0.476859 17 6 0 -3.518054 -0.274833 -1.772118 18 6 0 2.642586 -0.990281 1.071791 19 6 0 -5.295654 -1.082362 0.208399 20 6 0 -4.853713 -0.481100 -2.094474 21 6 0 -3.089170 2.662015 1.353776 22 6 0 2.397838 -1.348093 2.366200 23 6 0 -5.720258 -0.881237 -1.093549 24 6 0 3.937132 -0.570120 0.504538 25 6 0 -2.655619 3.746363 -0.377885 26 6 0 5.120674 -0.636230 1.247364 27 6 0 3.989592 -0.091549 -0.808286 28 6 0 6.324545 -0.230122 0.700021 29 6 0 5.189445 0.316201 -1.365550 30 6 0 6.364500 0.249914 -0.612539 31 6 0 7.610707 0.671238 -1.184033 32 1 0 -1.541912 -2.019579 1.017027 33 1 0 -0.345659 1.026711 1.126249 34 1 0 -1.811781 0.414563 1.925210 35 1 0 -0.142165 -2.124434 -1.698770 36 1 0 -1.790166 -2.697949 -1.378294 37 1 0 -0.409410 -3.502331 -0.615955 38 1 0 -1.040489 1.204236 -1.362692 39 1 0 -2.815914 0.030281 -2.537548 40 1 0 -5.977901 -1.396754 0.987560 41 1 0 -5.224066 -0.337081 -3.102022 42 1 0 -3.493242 2.294101 2.286050 43 1 0 3.083723 -1.388979 3.198412 44 1 0 -2.683388 4.505145 -1.146711 45 1 0 5.108757 -1.015538 2.262757 46 1 0 3.072990 -0.043809 -1.382710 47 1 0 7.237139 -0.285586 1.282044 48 1 0 5.221877 0.687744 -2.383270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416285 0.000000 3 F 8.729062 4.677215 0.000000 4 O 4.628546 4.258001 6.293800 0.000000 5 N 5.099221 3.581365 6.179203 2.942333 0.000000 6 N 2.557396 5.299917 8.705322 3.122455 4.784742 7 N 5.971793 4.709162 6.520027 2.792882 1.353061 8 N 7.173338 4.928719 6.355548 4.797112 2.186860 9 N 9.348712 12.794784 15.771949 9.517028 11.019204 10 C 3.870989 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355927 2.390868 3.841100 12 C 3.691363 2.938083 6.376878 2.406277 1.451609 13 C 5.019704 2.367564 4.130835 2.419275 2.910165 14 C 3.908877 4.111509 6.391800 2.806189 5.027549 15 C 1.748212 4.124050 7.824825 3.030996 4.306091 16 C 5.219911 1.355589 3.584306 3.731101 3.451994 17 C 6.257888 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223691 9.963737 4.401859 5.642491 19 C 6.516373 2.335213 2.342410 4.863026 4.491015 20 C 7.393020 4.105110 2.352099 4.136722 4.656647 21 C 5.972021 3.775037 6.077454 4.213063 1.341063 22 C 1.717333 5.979630 10.134286 5.148943 5.876003 23 C 7.477736 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599896 11.123983 5.187704 6.582007 25 C 7.105378 5.335497 6.583576 4.034641 2.089913 26 C 4.708383 8.689294 12.424110 6.557315 7.722852 27 C 4.970609 8.015412 11.062569 4.887659 6.626365 28 C 6.081072 9.958843 13.526683 7.471870 8.727475 29 C 6.287751 9.374806 12.282853 6.053271 7.770515 30 C 6.763470 10.270553 13.466283 7.258641 8.752114 31 C 8.193881 11.663877 14.730357 8.484797 9.987259 32 H 2.772095 2.336313 6.047746 3.301753 4.109663 33 H 3.316591 3.871643 7.430924 2.586451 2.073617 34 H 3.412155 2.283809 6.344820 3.351883 2.059544 35 H 4.371213 4.959765 6.956334 2.513385 5.186005 36 H 4.780913 3.942150 5.466434 3.089470 5.179008 37 H 3.808034 4.623009 7.074194 3.836101 5.939946 38 H 5.232232 4.594775 6.396436 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330193 3.869902 40 H 6.911912 2.573242 2.606735 5.833754 5.187004 41 H 8.350655 5.187911 2.590514 4.760501 5.457608 42 H 5.866602 3.401067 6.105757 4.884749 2.130107 43 H 2.453444 6.790896 11.092442 6.193326 6.702872 44 H 8.044877 6.337299 7.074839 4.632485 3.131080 45 H 4.439776 8.667348 12.658925 7.060060 7.987558 46 H 4.895007 7.392152 10.139797 3.947872 5.952589 47 H 6.782489 10.818829 14.519684 8.513863 9.642893 48 H 7.109290 9.848838 12.403135 6.198708 8.058419 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640038 12.606926 0.000000 10 C 3.216682 2.982714 4.496950 10.349893 0.000000 11 C 2.491210 4.462689 5.936503 10.037333 1.559777 12 C 3.547744 2.433840 3.607639 10.364664 1.545770 13 C 4.662615 3.414857 4.395568 11.798538 1.534867 14 C 3.024352 5.387510 7.022742 10.091622 2.551549 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503368 4.284761 4.648949 12.889422 2.569216 17 C 5.496462 3.706560 4.730293 12.203347 2.549174 18 C 1.379944 5.997650 7.738444 6.860809 4.434170 19 C 6.833880 5.204272 5.194788 14.190371 3.858991 20 C 6.829038 4.725105 5.264751 13.560274 3.840554 21 C 6.024526 2.196521 1.320053 12.195775 3.602611 22 C 2.309579 6.497141 7.943017 7.766671 4.815499 23 C 7.382331 5.362230 5.460610 14.471751 4.324852 24 C 2.457184 6.696870 8.571211 5.386514 5.537192 25 C 6.389263 1.319905 1.353287 11.668215 4.129640 26 C 3.741226 7.889615 9.654209 4.826546 6.828460 27 C 2.830046 6.464144 8.520416 4.829514 5.580086 28 C 4.874756 8.733862 10.565427 3.505536 7.920732 29 C 4.213303 7.466125 9.536853 3.508047 6.869382 30 C 5.067518 8.547984 10.515029 2.591444 7.942326 31 C 6.467559 9.675839 11.647897 1.157166 9.262367 32 H 3.324527 4.974929 6.090336 10.929920 2.141021 33 H 2.927071 2.737087 4.160669 9.380662 2.157690 34 H 4.017203 3.305957 3.916625 11.038418 2.189878 35 H 2.791849 5.289304 7.165922 9.303377 2.824368 36 H 4.060107 5.511334 6.982406 11.051292 2.769474 37 H 3.260339 6.392721 7.981133 10.143936 3.499912 38 H 3.774058 1.948029 4.079961 9.663158 1.941808 39 H 5.275914 3.568225 4.980925 11.509327 2.712315 40 H 7.561086 6.033650 5.737522 15.024121 4.719589 41 H 7.577486 5.307978 5.861055 13.982483 4.712732 42 H 6.367771 3.225841 2.147864 12.796067 4.009174 43 H 3.351606 7.358445 8.687303 7.734500 5.835520 44 H 7.101841 2.100456 2.148729 11.838278 4.965702 45 H 4.101077 8.320030 9.929567 5.628078 7.127248 46 H 2.447081 5.699244 7.841330 5.649219 4.787543 47 H 5.840709 9.693061 11.449706 3.485115 8.903833 48 H 4.842164 7.581270 9.713769 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839543 4.480427 17 C 3.565001 3.642735 1.393762 3.629642 4.919932 18 C 3.675779 4.427136 5.906567 4.279192 2.219739 19 C 4.431506 4.393605 2.446737 4.857959 5.814651 20 C 4.735190 4.803305 2.435136 4.685996 6.167029 21 C 4.902046 2.535276 3.618906 6.123386 5.429185 22 C 3.916048 4.579163 6.194223 4.752281 2.437154 23 C 5.061237 5.080181 2.790016 5.189349 6.518350 24 C 4.940432 5.536903 7.038970 5.331916 3.584671 25 C 5.646629 3.480457 4.222434 6.573718 6.157776 26 C 6.167121 6.686940 8.335230 6.594923 4.727562 27 C 5.213718 5.756901 7.038779 5.382983 4.116097 28 C 7.355702 7.803464 9.433180 7.669677 5.972979 29 C 6.573780 7.020131 8.305211 6.651793 5.500028 30 C 7.534403 7.952633 9.423995 7.698223 6.299844 31 C 8.913260 9.275547 10.725578 9.009082 7.715558 32 H 1.092992 2.824820 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580824 34 H 2.759202 1.088562 2.833631 4.233313 3.104928 35 H 2.162840 4.171541 3.551868 1.089514 2.740573 36 H 2.173435 4.244858 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717000 38 H 3.224066 2.417228 2.740485 3.772058 3.757179 39 H 3.754303 3.879388 2.126869 3.632153 4.951606 40 H 5.141135 5.074106 3.422018 5.636632 6.450426 41 H 5.619712 5.714106 3.420740 5.390118 7.028474 42 H 5.089131 2.874171 3.928310 6.399847 5.605361 43 H 4.950541 5.459997 7.196493 5.791720 3.496411 44 H 6.496732 4.463947 5.020057 7.290914 7.000549 45 H 6.353203 6.880594 8.607987 6.893718 4.856512 46 H 4.557374 5.138975 6.185345 4.630869 3.704621 47 H 8.295852 8.714929 10.420353 8.640670 6.870247 48 H 7.035106 7.438026 8.547802 6.985696 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736304 4.310479 6.802339 4.494532 4.988308 22 C 6.648291 7.298996 1.365074 7.994782 8.557704 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800650 1.474503 9.251725 9.167428 25 C 4.866887 4.342545 7.253161 5.534447 5.064558 26 C 9.114139 9.158356 2.509402 10.477517 10.520473 27 C 8.087814 7.571480 2.481296 9.393143 8.944835 28 C 10.304480 10.148409 3.777946 11.661776 11.525001 29 C 9.405513 8.736999 3.759523 10.694419 10.101092 30 C 10.439445 9.964178 4.269390 11.764696 11.339260 31 C 11.787759 11.184373 5.703649 13.099165 12.550640 32 H 2.731916 3.837787 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605667 5.458304 5.741873 34 H 2.887871 4.129997 4.747978 4.162403 5.119905 35 H 4.569595 3.850068 4.088662 5.593000 5.005578 36 H 3.391543 3.002030 5.344936 4.173268 3.848721 37 H 4.554642 4.627864 4.298088 5.514634 5.573660 38 H 4.021844 2.914378 4.930280 5.079694 4.232793 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832694 2.164024 8.929256 3.394033 1.083077 42 H 3.669576 4.802996 7.064699 4.354977 5.361122 43 H 7.567521 8.338522 2.208184 8.902143 9.583411 44 H 5.752688 4.892443 7.967902 6.315100 5.520074 45 H 9.242173 9.552525 2.738802 10.605499 10.886776 46 H 7.318871 6.606577 2.665639 8.581633 7.970599 47 H 11.238945 11.180438 4.653033 12.603907 12.554991 48 H 9.739575 8.813992 4.626657 10.975814 10.147271 21 22 23 24 25 21 C 0.000000 22 C 6.871188 0.000000 23 C 5.046450 8.836928 0.000000 24 C 7.780541 2.537805 9.793663 0.000000 25 C 2.088642 7.682507 5.596327 7.929379 0.000000 26 C 8.848236 3.028594 11.093498 1.398904 9.072998 27 C 7.897182 3.766954 9.746084 1.398316 7.685938 28 C 9.869644 4.409653 12.195003 2.419412 9.880165 29 C 9.024026 4.948626 10.978591 2.418901 8.618964 30 C 9.952713 5.211614 12.147108 2.795073 9.676919 31 C 11.175466 6.622376 13.421363 4.229350 10.747265 32 H 4.942138 4.218151 4.817564 5.690650 6.035910 33 H 3.202005 3.834573 6.119974 4.612883 3.872317 34 H 2.647508 4.585010 5.105702 6.003158 4.137294 35 H 6.396324 4.855750 5.746908 4.889900 6.521384 36 H 6.154740 5.777779 4.339026 6.393329 6.578677 37 H 7.004292 4.627595 5.941661 5.361510 7.592477 38 H 3.701541 5.678126 5.130484 5.604605 3.168738 39 H 4.705645 7.289024 3.369156 7.430908 4.301059 40 H 4.995246 8.488582 2.159434 9.961150 6.273249 41 H 5.779836 9.434884 2.139224 9.848306 5.540069 42 H 1.080634 6.926530 5.144324 8.160147 3.147575 43 H 7.610377 1.079206 9.807589 2.942073 8.491271 44 H 3.132766 8.509982 6.183730 8.503894 1.080562 45 H 9.030872 2.733198 11.338006 2.159268 9.483366 46 H 7.265125 4.026328 8.837766 2.141366 6.942048 47 H 10.739002 5.071800 13.186826 3.402283 10.811043 48 H 9.323988 5.888743 11.129034 3.401798 8.685141 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135682 8.073648 7.512903 8.385549 33 H 5.714966 4.877226 6.800950 6.111568 6.975172 34 H 7.044329 6.433045 8.253272 7.736662 8.562642 35 H 6.212241 4.690096 7.152689 5.873143 7.011000 36 H 7.674925 6.365833 8.732588 7.602647 8.704875 37 H 6.501409 5.569707 7.601664 6.818377 7.743721 38 H 6.939715 5.223805 7.781767 6.292909 7.503821 39 H 8.818119 7.022827 9.700394 8.095746 9.382638 40 H 11.127635 10.211735 12.360982 11.540406 12.554150 41 H 11.225877 9.498053 12.158840 10.577492 11.867475 42 H 9.157797 8.441507 10.260415 9.624725 10.476430 43 H 2.919313 4.307848 4.252980 5.307678 5.288933 44 H 9.647213 8.110042 10.342921 8.920575 10.012822 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292619 3.274574 0.000000 34 H 9.925551 2.612025 1.778364 0.000000 35 H 8.257589 3.057096 4.236964 4.729414 0.000000 36 H 9.988272 2.501875 4.715128 4.538870 1.774128 37 H 9.058900 2.479464 4.852995 4.875061 1.772712 38 H 8.669441 4.038251 2.590199 3.468253 3.464099 39 H 10.533625 4.296512 4.529729 4.590443 3.534866 40 H 13.915555 4.479596 6.133072 4.638600 6.465423 41 H 13.016405 5.775433 6.598262 6.122233 5.566818 42 H 11.746184 4.901627 3.585902 2.547583 6.828760 43 H 6.629020 5.152921 4.678684 5.370266 5.910130 44 H 10.984927 6.968268 4.767685 5.189341 7.121370 45 H 4.580976 6.840419 5.934062 7.074812 6.670497 46 H 4.598004 5.564146 4.373562 5.917214 3.842671 47 H 2.671442 8.952581 7.697092 9.098727 8.168277 48 H 2.673004 8.039929 6.590075 8.252877 6.095067 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973577 4.807042 0.000000 39 H 3.136761 4.686483 2.431171 0.000000 40 H 4.982720 6.165452 6.055318 4.945805 0.000000 41 H 4.509613 6.275369 4.785734 2.500557 4.291370 42 H 6.422496 7.178459 4.529583 5.371290 4.634870 43 H 6.812814 5.587274 6.673647 8.349925 9.327430 44 H 7.261959 8.341004 3.693476 4.687900 7.088113 45 H 7.980157 6.702335 7.475594 9.324005 11.166263 46 H 5.540286 4.967534 4.298689 6.001527 9.453426 47 H 9.715407 8.509968 8.816651 10.758853 13.264943 48 H 7.851219 7.238199 6.365970 8.066110 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241010 0.000000 43 H 10.479567 7.593019 0.000000 44 H 5.807362 4.162743 9.320963 0.000000 45 H 11.662264 9.216758 2.261785 10.140017 0.000000 46 H 8.478395 7.876612 4.774545 7.340610 4.286961 47 H 13.210009 11.081692 4.705403 11.281259 2.454515 48 H 10.520675 10.016798 6.327690 8.865373 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422000095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2427 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3509 3274. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000278 -0.000001319 -0.000001015 2 9 0.000000148 -0.000001127 -0.000000290 3 9 -0.000000053 0.000000397 0.000000020 4 8 -0.000000161 0.000000635 0.000000236 5 7 0.000000045 -0.000000524 0.000001309 6 7 0.000000042 -0.000000171 -0.000000670 7 7 -0.000000304 -0.000000017 0.000001565 8 7 -0.000000164 -0.000000508 0.000002246 9 7 -0.000000198 0.000001338 -0.000000065 10 6 0.000000026 -0.000000070 0.000000061 11 6 0.000000076 -0.000000126 -0.000000680 12 6 0.000000034 -0.000000589 0.000000635 13 6 -0.000000011 0.000000143 -0.000000113 14 6 0.000000078 0.000000439 -0.000001308 15 6 0.000000252 -0.000000547 -0.000000722 16 6 0.000000099 -0.000000510 0.000000080 17 6 -0.000000117 0.000000775 0.000000175 18 6 -0.000000011 -0.000000359 -0.000000690 19 6 0.000000128 -0.000000394 -0.000000018 20 6 -0.000000128 0.000000904 0.000000162 21 6 0.000000041 -0.000000888 0.000001735 22 6 0.000000305 -0.000001268 -0.000000843 23 6 -0.000000105 0.000000327 -0.000000147 24 6 0.000000057 -0.000000063 -0.000000584 25 6 -0.000000209 0.000000192 0.000002503 26 6 0.000000152 -0.000000486 -0.000000631 27 6 -0.000000096 0.000000660 -0.000000398 28 6 0.000000069 -0.000000109 -0.000000397 29 6 -0.000000240 0.000000967 -0.000000250 30 6 -0.000000055 0.000000679 -0.000000372 31 6 -0.000000021 0.000001018 -0.000000225 32 1 0.000000189 -0.000000629 -0.000000966 33 1 0.000000011 -0.000000628 0.000000649 34 1 0.000000118 -0.000001166 0.000000421 35 1 -0.000000030 0.000000911 -0.000001080 36 1 0.000000015 0.000000662 -0.000001263 37 1 0.000000112 0.000000328 -0.000001821 38 1 -0.000000187 0.000000700 0.000000786 39 1 -0.000000198 0.000001220 0.000000295 40 1 0.000000114 -0.000000851 -0.000000229 41 1 -0.000000231 0.000001421 0.000000291 42 1 0.000000060 -0.000001406 0.000001602 43 1 0.000000323 -0.000001573 -0.000000937 44 1 -0.000000314 0.000000452 0.000002718 45 1 0.000000216 -0.000000945 -0.000000926 46 1 -0.000000069 0.000000875 -0.000000195 47 1 0.000000140 -0.000000315 -0.000000654 48 1 -0.000000226 0.000001545 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000741 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 0.000000052 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 20 50 DE= 2.64D-11 DEPred=-2.47D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00163 0.00274 0.00316 0.00379 0.00519 Eigenvalues --- 0.00595 0.00998 0.01190 0.01525 0.01594 Eigenvalues --- 0.01831 0.01874 0.01967 0.02097 0.02121 Eigenvalues --- 0.02173 0.02185 0.02204 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02245 0.02263 0.02275 Eigenvalues --- 0.02303 0.02310 0.02337 0.02372 0.02480 Eigenvalues --- 0.02536 0.02704 0.02919 0.03409 0.03940 Eigenvalues --- 0.04870 0.04940 0.05287 0.05473 0.05599 Eigenvalues --- 0.05672 0.05878 0.06079 0.06602 0.06746 Eigenvalues --- 0.07420 0.08287 0.08335 0.09382 0.12137 Eigenvalues --- 0.13461 0.14638 0.15170 0.15921 0.15980 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16062 0.16147 0.16628 0.16904 Eigenvalues --- 0.17948 0.19079 0.20937 0.21448 0.22000 Eigenvalues --- 0.22625 0.22781 0.23177 0.23870 0.24058 Eigenvalues --- 0.24193 0.24633 0.24720 0.24985 0.25029 Eigenvalues --- 0.25108 0.25828 0.26179 0.26868 0.27397 Eigenvalues --- 0.27677 0.28723 0.29257 0.30824 0.31373 Eigenvalues --- 0.31995 0.32694 0.33926 0.34542 0.34641 Eigenvalues --- 0.34730 0.34797 0.34842 0.34984 0.35250 Eigenvalues --- 0.35491 0.35514 0.35528 0.35625 0.35676 Eigenvalues --- 0.35713 0.35741 0.35758 0.35978 0.36178 Eigenvalues --- 0.36387 0.39863 0.42114 0.42381 0.42852 Eigenvalues --- 0.43104 0.43593 0.45001 0.45800 0.46336 Eigenvalues --- 0.46745 0.47077 0.47639 0.47967 0.48197 Eigenvalues --- 0.48684 0.49274 0.49733 0.50802 0.52155 Eigenvalues --- 0.52795 0.53403 0.55427 0.56508 0.61529 Eigenvalues --- 0.63184 0.66988 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.14779583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63493889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00001 0.00001 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 0.00000 0.00000 -0.00001 -0.00001 -2.80332 D6 -0.72203 -0.00000 0.00000 -0.00001 -0.00001 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00001 -0.00001 1.39996 D8 3.11147 0.00000 0.00000 0.00001 0.00001 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98772 0.00000 0.00000 0.00001 0.00001 -0.98770 D11 1.09960 0.00000 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0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000027 0.000004 NO Predicted change in Energy=-1.484317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756060 2.566260 2 9 0 -3.543384 -1.064391 1.751918 3 9 0 -7.013217 -1.084966 -1.384350 4 8 0 -0.862907 0.247612 -1.285229 5 7 0 -2.102863 2.038670 0.692636 6 7 0 1.537948 -1.033563 0.245860 7 7 0 -1.813330 2.731630 -0.432864 8 7 0 -3.461664 3.752070 0.709159 9 7 0 8.616649 1.011334 -1.643865 10 6 0 -1.550182 -0.226185 -0.152433 11 6 0 -0.892478 -1.580429 0.255434 12 6 0 -1.404838 0.801801 0.992786 13 6 0 -3.031915 -0.458060 -0.478803 14 6 0 -0.804408 -2.536396 -0.938019 15 6 0 0.471520 -1.408347 0.874413 16 6 0 -3.957969 -0.864481 0.476859 17 6 0 -3.518058 -0.274830 -1.772119 18 6 0 2.642583 -0.990287 1.071786 19 6 0 -5.295656 -1.082356 0.208402 20 6 0 -4.853719 -0.481093 -2.094472 21 6 0 -3.089144 2.662019 1.353797 22 6 0 2.397832 -1.348101 2.366194 23 6 0 -5.720262 -0.881228 -1.093544 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655614 3.746363 -0.377871 26 6 0 5.120662 -0.636183 1.247382 27 6 0 3.989599 -0.091594 -0.808303 28 6 0 6.324533 -0.230071 0.700042 29 6 0 5.189453 0.316158 -1.365563 30 6 0 6.364498 0.249919 -0.612534 31 6 0 7.610706 0.671247 -1.184025 32 1 0 -1.541914 -2.019590 1.017012 33 1 0 -0.345652 1.026700 1.126242 34 1 0 -1.811771 0.414553 1.925208 35 1 0 -0.142167 -2.124432 -1.698785 36 1 0 -1.790169 -2.697946 -1.378312 37 1 0 -0.409414 -3.502335 -0.615977 38 1 0 -1.040497 1.204233 -1.362699 39 1 0 -2.815919 0.030282 -2.537550 40 1 0 -5.977902 -1.396748 0.987565 41 1 0 -5.224075 -0.337071 -3.102018 42 1 0 -3.493202 2.294110 2.286080 43 1 0 3.083715 -1.388989 3.198407 44 1 0 -2.683390 4.505145 -1.146697 45 1 0 5.108737 -1.015452 2.262790 46 1 0 3.073004 -0.043890 -1.382741 47 1 0 7.237120 -0.285497 1.282081 48 1 0 5.221892 0.687667 -2.383297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099214 3.581364 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784739 7 N 5.971791 4.709154 6.520013 2.792880 1.353061 8 N 7.173326 4.928724 6.355567 4.797119 2.186860 9 N 9.348713 12.794779 15.771954 9.517031 11.019192 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355928 2.390868 3.841101 12 C 3.691355 2.938083 6.376878 2.406276 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111515 6.391805 2.806186 5.027549 15 C 1.748212 4.124049 7.824825 3.030998 4.306090 16 C 5.219904 1.355589 3.584307 3.731101 3.451994 17 C 6.257884 3.611493 3.608715 2.749516 3.664707 18 C 2.536379 6.223685 9.963737 4.401860 5.642481 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105110 2.352099 4.136722 4.656649 21 C 5.972006 3.775045 6.077475 4.213070 1.341063 22 C 1.717333 5.979622 10.134282 5.148943 5.875991 23 C 7.477731 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599890 11.123984 5.187706 6.581996 25 C 7.105372 5.335494 6.583574 4.034645 2.089913 26 C 4.708383 8.689281 12.424107 6.557309 7.722816 27 C 4.970610 8.015416 11.062575 4.887671 6.626381 28 C 6.081071 9.958831 13.526681 7.471865 8.727441 29 C 6.287752 9.374809 12.282860 6.053281 7.770528 30 C 6.763471 10.270548 13.466287 7.258643 8.752102 31 C 8.193882 11.663872 14.730361 8.484799 9.987248 32 H 2.772095 2.336316 6.047745 3.301753 4.109666 33 H 3.316586 3.871644 7.430924 2.586450 2.073617 34 H 3.412144 2.283810 6.344823 3.351883 2.059544 35 H 4.371215 4.959770 6.956342 2.513382 5.186005 36 H 4.780916 3.942158 5.466441 3.089465 5.179009 37 H 3.808040 4.623015 7.074198 3.836099 5.939947 38 H 5.232235 4.594773 6.396427 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869906 40 H 6.911905 2.573242 2.606735 5.833754 5.187003 41 H 8.350651 5.187911 2.590514 4.760500 5.457610 42 H 5.866582 3.401085 6.105794 4.884757 2.130107 43 H 2.453444 6.790886 11.092436 6.193326 6.702859 44 H 8.044873 6.337294 7.074831 4.632487 3.131080 45 H 4.439776 8.667329 12.658919 7.060050 7.987504 46 H 4.895009 7.392165 10.139808 3.947895 5.952633 47 H 6.782488 10.818812 14.519680 8.513854 9.642846 48 H 7.109292 9.848846 12.403146 6.198724 8.058449 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606620 10.640038 12.606903 0.000000 10 C 3.216682 2.982710 4.496957 10.349892 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547739 2.433841 3.607640 10.364653 1.545770 13 C 4.662616 3.414847 4.395581 11.798539 1.534867 14 C 3.024353 5.387505 7.022750 10.091626 2.551548 15 C 1.293372 4.906009 6.490543 8.862263 2.557185 16 C 5.503368 4.284750 4.648959 12.889421 2.569216 17 C 5.496464 3.706549 4.730312 12.203351 2.549174 18 C 1.379944 5.997649 7.738429 6.860810 4.434167 19 C 6.833881 5.204259 5.194802 14.190372 3.858991 20 C 6.829040 4.725092 5.264772 13.560280 3.840554 21 C 6.024520 2.196521 1.320053 12.195751 3.602618 22 C 2.309579 6.497139 7.942998 7.766671 4.815495 23 C 7.382333 5.362217 5.460628 14.471754 4.324852 24 C 2.457185 6.696869 8.571193 5.386515 5.537190 25 C 6.389264 1.319905 1.353287 11.668206 4.129642 26 C 3.741229 7.889590 9.654158 4.826546 6.828450 27 C 2.830044 6.464173 8.520432 4.829514 5.580094 28 C 4.874758 8.733840 10.565377 3.505536 7.920723 29 C 4.213302 7.466150 9.536865 3.508047 6.869388 30 C 5.067518 8.547984 10.515008 2.591444 7.942324 31 C 6.467560 9.675839 11.647875 1.157166 9.262366 32 H 3.324527 4.974927 6.090343 10.929921 2.141021 33 H 2.927064 2.737092 4.160665 9.380648 2.157689 34 H 4.017197 3.305957 3.916624 11.038405 2.189878 35 H 2.791850 5.289299 7.165929 9.303381 2.824368 36 H 4.060108 5.511326 6.982417 11.051296 2.769473 37 H 3.260341 6.392717 7.981141 10.143943 3.499911 38 H 3.774066 1.948026 4.079966 9.663164 1.941808 39 H 5.275917 3.568217 4.980945 11.509333 2.712315 40 H 7.561087 6.033637 5.737533 15.024120 4.719589 41 H 7.577489 5.307965 5.861078 13.982490 4.712732 42 H 6.367761 3.225841 2.147864 12.796034 4.009185 43 H 3.351606 7.358443 8.687280 7.734501 5.835516 44 H 7.101844 2.100456 2.148729 11.838275 4.965703 45 H 4.101081 8.319987 9.929492 5.628078 7.127233 46 H 2.447077 5.699301 7.841380 5.649220 4.787560 47 H 5.840711 9.693025 11.449636 3.485115 8.903820 48 H 4.842162 7.581314 9.713805 3.489398 7.188384 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480426 17 C 3.565000 3.642737 1.393762 3.629642 4.919932 18 C 3.675780 4.427126 5.906566 4.279196 2.219739 19 C 4.431508 4.393605 2.446737 4.857965 5.814650 20 C 4.735190 4.803306 2.435136 4.685998 6.167029 21 C 4.902052 2.535276 3.618922 6.123395 5.429182 22 C 3.916048 4.579153 6.194218 4.752285 2.437154 23 C 5.061238 5.080182 2.790016 5.189354 6.518350 24 C 4.940433 5.536892 7.038969 5.331920 3.584672 25 C 5.646631 3.480457 4.222436 6.573720 6.157777 26 C 6.167124 6.686910 8.335223 6.594940 4.727564 27 C 5.213716 5.756911 7.038786 5.382971 4.116096 28 C 7.355705 7.803438 9.433173 7.669692 5.972980 29 C 6.573778 7.020138 8.305218 6.651784 5.500027 30 C 7.534404 7.952623 9.423995 7.698227 6.299844 31 C 8.913261 9.275537 10.725579 9.009086 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580822 34 H 2.759203 1.088562 2.833633 4.233315 3.104924 35 H 2.162840 4.171539 3.551872 1.089514 2.740573 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417231 2.740480 3.772054 3.757185 39 H 3.754301 3.879390 2.126869 3.632150 4.951607 40 H 5.141137 5.074106 3.422019 5.636640 6.450425 41 H 5.619711 5.714107 3.420740 5.390118 7.028474 42 H 5.089140 2.874171 3.928334 6.399861 5.605356 43 H 4.950541 5.459986 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000552 45 H 6.353209 6.880551 8.607975 6.893746 4.856515 46 H 4.557370 5.139007 6.185359 4.630841 3.704619 47 H 8.295855 8.714892 10.420344 8.640692 6.870249 48 H 7.035103 7.438045 8.547813 6.985678 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381646 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736319 4.310499 6.802321 4.494549 4.988330 22 C 6.648285 7.298994 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800652 1.474503 9.251723 9.167430 25 C 4.866886 4.342549 7.253155 5.534444 5.064560 26 C 9.114130 9.158354 2.509402 10.477510 10.520471 27 C 8.087820 7.571488 2.481297 9.393149 8.944842 28 C 10.304471 10.148408 3.777946 11.661770 11.525000 29 C 9.405518 8.737008 3.759524 10.694425 10.101100 30 C 10.439444 9.964182 4.269390 11.764696 11.339264 31 C 11.787758 11.184378 5.703650 13.099166 12.550645 32 H 2.731916 3.837784 4.309580 3.952573 4.797537 33 H 4.128814 4.489837 3.605655 5.458305 5.741873 34 H 2.887873 4.129999 4.747966 4.162405 5.119907 35 H 4.569601 3.850071 4.088665 5.593007 5.005582 36 H 3.391551 3.002029 5.344939 4.173276 3.848722 37 H 4.554647 4.627863 4.298095 5.514640 5.573661 38 H 4.021839 2.914371 4.930286 5.079687 4.232785 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669603 4.803025 7.064675 4.355010 5.361155 43 H 7.567513 8.338518 2.208185 8.902135 9.583408 44 H 5.752683 4.892442 7.967900 6.315093 5.520070 45 H 9.242159 9.552518 2.738803 10.605488 10.886772 46 H 7.318884 6.606591 2.665639 8.581644 7.970611 47 H 11.238933 11.180434 4.653034 12.603898 12.554989 48 H 9.739584 8.814004 4.626658 10.975823 10.147283 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046471 8.836924 0.000000 24 C 7.780520 2.537805 9.793664 0.000000 25 C 2.088642 7.682499 5.596326 7.929372 0.000000 26 C 8.848185 3.028592 11.093494 1.398904 9.072961 27 C 7.897193 3.766956 9.746091 1.398316 7.685964 28 C 9.869594 4.409652 12.195001 2.419412 9.880129 29 C 9.024032 4.948628 10.978598 2.418901 8.618986 30 C 9.952690 5.211614 12.147111 2.795073 9.676911 31 C 11.175442 6.622377 13.421367 4.229351 10.747257 32 H 4.942146 4.218150 4.817563 5.690650 6.035913 33 H 3.202000 3.834563 6.119974 4.612869 3.872318 34 H 2.647507 4.584995 5.105704 6.003144 4.137294 35 H 6.396331 4.855754 5.746914 4.889904 6.521385 36 H 6.154754 5.777782 4.339031 6.393332 6.578678 37 H 7.004300 4.627603 5.941665 5.361517 7.592478 38 H 3.701547 5.678131 5.130477 5.604611 3.168740 39 H 4.705664 7.289023 3.369156 7.430911 4.301066 40 H 4.995262 8.488575 2.159434 9.961147 6.273245 41 H 5.779859 9.434882 2.139224 9.848309 5.540072 42 H 1.080634 6.926501 5.144359 8.160119 3.147575 43 H 7.610351 1.079206 9.807583 2.942074 8.491261 44 H 3.132766 8.509977 6.183723 8.503891 1.080562 45 H 9.030798 2.733194 11.337999 2.159269 9.483307 46 H 7.265167 4.026331 8.837777 2.141366 6.942106 47 H 10.738935 5.071798 13.186821 3.402283 10.810990 48 H 9.324015 5.888746 11.129045 3.401798 8.685186 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808583 6.135681 8.073651 7.512901 8.385550 33 H 5.714931 4.877237 6.800917 6.111575 6.975158 34 H 7.044297 6.433052 8.253243 7.736666 8.562629 35 H 6.212258 4.690083 7.152704 5.873133 7.011004 36 H 7.674941 6.365822 8.732603 7.602638 8.704879 37 H 6.501436 5.569691 7.601688 6.818363 7.743727 38 H 6.939707 5.223829 7.781760 6.292930 7.503827 39 H 8.818118 7.022836 9.700394 8.095756 9.382643 40 H 11.127626 10.211740 12.360975 11.540410 12.554149 41 H 11.225877 9.498061 12.158842 10.577502 11.867481 42 H 9.157738 8.441510 10.260357 9.624723 10.476399 43 H 2.919310 4.307851 4.252978 5.307682 5.288934 44 H 9.647180 8.110074 10.342890 8.920603 10.012819 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292605 3.274578 0.000000 34 H 9.925537 2.612029 1.778364 0.000000 35 H 8.257593 3.057096 4.236959 4.729413 0.000000 36 H 9.988276 2.501875 4.715126 4.538873 1.774128 37 H 9.058907 2.479464 4.852994 4.875063 1.772712 38 H 8.669447 4.038252 2.590203 3.468255 3.464096 39 H 10.533631 4.296508 4.529729 4.590445 3.534866 40 H 13.915554 4.479596 6.133072 4.638602 6.465431 41 H 13.016412 5.775430 6.598262 6.122235 5.566822 42 H 11.746152 4.901639 3.585893 2.547582 6.828770 43 H 6.629022 5.152920 4.678673 5.370250 5.910134 44 H 10.984924 6.968269 4.767688 5.189341 7.121370 45 H 4.580976 6.840425 5.934011 7.074766 6.670525 46 H 4.598005 5.564142 4.373598 5.917239 3.842638 47 H 2.671442 8.952585 7.697049 9.098687 8.168300 48 H 2.673004 8.039926 6.590094 8.252892 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807040 0.000000 39 H 3.136754 4.686480 2.431164 0.000000 40 H 4.982730 6.165460 6.055312 4.945805 0.000000 41 H 4.509612 6.275368 4.785725 2.500557 4.291371 42 H 6.422517 7.178472 4.529589 5.371316 4.634901 43 H 6.812817 5.587282 6.673651 8.349924 9.327421 44 H 7.261956 8.341004 3.693477 4.687902 7.088104 45 H 7.980183 6.702379 7.475577 9.324002 11.166250 46 H 5.540260 4.967495 4.298733 6.001542 9.453437 47 H 9.715428 8.510003 8.816638 10.758852 13.264932 48 H 7.851202 7.238172 6.366002 8.066124 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241044 0.000000 43 H 10.479564 7.592984 0.000000 44 H 5.807358 4.162743 9.320957 0.000000 45 H 11.662263 9.216675 2.261774 10.139962 0.000000 46 H 8.478407 7.876646 4.774550 7.340674 4.286962 47 H 13.210010 11.081615 4.705398 11.281211 2.454514 48 H 10.520688 10.016816 6.327695 8.865427 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422267707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000280 -0.000001400 -0.000001021 2 9 0.000000195 -0.000001112 -0.000000334 3 9 -0.000000069 0.000000394 0.000000015 4 8 -0.000000105 0.000000670 0.000000128 5 7 -0.000000185 -0.000000597 0.000001383 6 7 0.000000253 0.000000023 -0.000000745 7 7 0.000000052 0.000000228 0.000001647 8 7 -0.000000138 -0.000000478 0.000002333 9 7 -0.000000081 0.000001343 -0.000000129 10 6 0.000000018 0.000000045 0.000000123 11 6 0.000000099 -0.000000217 -0.000000645 12 6 0.000000016 -0.000000609 0.000000545 13 6 -0.000000029 0.000000100 0.000000050 14 6 0.000000076 0.000000424 -0.000001300 15 6 -0.000000028 -0.000000466 -0.000000589 16 6 -0.000000035 -0.000000504 -0.000000024 17 6 -0.000000149 0.000000788 0.000000164 18 6 0.000000094 -0.000000551 -0.000000753 19 6 0.000000166 -0.000000370 -0.000000096 20 6 -0.000000196 0.000000877 0.000000196 21 6 0.000000063 -0.000000983 0.000001775 22 6 0.000000244 -0.000001100 -0.000000811 23 6 0.000000002 0.000000307 0.000000007 24 6 0.000000024 -0.000000058 -0.000000601 25 6 -0.000000425 0.000000012 0.000002326 26 6 0.000000202 -0.000000437 -0.000000674 27 6 -0.000000051 0.000000638 -0.000000300 28 6 0.000000118 -0.000000041 -0.000000620 29 6 -0.000000028 0.000001008 -0.000000140 30 6 -0.000000047 0.000000654 -0.000000346 31 6 -0.000000388 0.000000935 -0.000000057 32 1 0.000000191 -0.000000630 -0.000000948 33 1 0.000000021 -0.000000643 0.000000653 34 1 0.000000126 -0.000001169 0.000000384 35 1 -0.000000036 0.000000909 -0.000001100 36 1 0.000000033 0.000000662 -0.000001273 37 1 0.000000102 0.000000313 -0.000001803 38 1 -0.000000123 0.000000688 0.000000821 39 1 -0.000000185 0.000001230 0.000000292 40 1 0.000000145 -0.000000848 -0.000000261 41 1 -0.000000247 0.000001418 0.000000261 42 1 0.000000051 -0.000001411 0.000001545 43 1 0.000000309 -0.000001596 -0.000000960 44 1 -0.000000282 0.000000468 0.000002691 45 1 0.000000221 -0.000001003 -0.000000927 46 1 -0.000000117 0.000000902 -0.000000216 47 1 0.000000083 -0.000000359 -0.000000698 48 1 -0.000000238 0.000001545 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000038 Search for a local minimum. Step number 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 20 51 DE= -1.77D-11 DEPred=-1.48D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00136 0.00272 0.00299 0.00365 0.00523 Eigenvalues --- 0.00592 0.00998 0.01185 0.01523 0.01584 Eigenvalues --- 0.01835 0.01868 0.01960 0.02098 0.02121 Eigenvalues --- 0.02173 0.02183 0.02204 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02243 0.02264 0.02276 Eigenvalues --- 0.02303 0.02310 0.02337 0.02369 0.02486 Eigenvalues --- 0.02536 0.02683 0.02919 0.03421 0.03941 Eigenvalues --- 0.04854 0.04946 0.05241 0.05472 0.05599 Eigenvalues --- 0.05681 0.05892 0.06078 0.06601 0.06792 Eigenvalues --- 0.07421 0.08286 0.08334 0.09382 0.12233 Eigenvalues --- 0.13584 0.14586 0.15200 0.15942 0.15982 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16022 0.16066 0.16146 0.16650 0.16924 Eigenvalues --- 0.17917 0.19085 0.20942 0.21619 0.22011 Eigenvalues --- 0.22603 0.22814 0.23185 0.23850 0.24073 Eigenvalues --- 0.24187 0.24640 0.24718 0.24989 0.25047 Eigenvalues --- 0.25131 0.25828 0.26200 0.26883 0.27376 Eigenvalues --- 0.27813 0.28738 0.29281 0.30813 0.31361 Eigenvalues --- 0.32007 0.32686 0.33963 0.34549 0.34639 Eigenvalues --- 0.34729 0.34783 0.34835 0.34991 0.35257 Eigenvalues --- 0.35486 0.35513 0.35535 0.35629 0.35679 Eigenvalues --- 0.35728 0.35744 0.35759 0.35986 0.36189 Eigenvalues --- 0.36402 0.40186 0.42151 0.42571 0.42867 Eigenvalues --- 0.43068 0.43666 0.44965 0.45778 0.46358 Eigenvalues --- 0.46765 0.47084 0.47663 0.47957 0.48211 Eigenvalues --- 0.48687 0.49287 0.49801 0.50800 0.52165 Eigenvalues --- 0.52847 0.53391 0.55422 0.56498 0.61543 Eigenvalues --- 0.63527 0.66971 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.04643401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35828191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.361582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756057 2.566267 2 9 0 -3.543383 -1.064387 1.751922 3 9 0 -7.013217 -1.084973 -1.384346 4 8 0 -0.862906 0.247605 -1.285230 5 7 0 -2.102862 2.038673 0.692624 6 7 0 1.537948 -1.033559 0.245866 7 7 0 -1.813318 2.731631 -0.432874 8 7 0 -3.461667 3.752071 0.709128 9 7 0 8.616644 1.011344 -1.643865 10 6 0 -1.550181 -0.226186 -0.152432 11 6 0 -0.892478 -1.580428 0.255444 12 6 0 -1.404840 0.801805 0.992782 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804408 -2.536403 -0.938004 15 6 0 0.471520 -1.408343 0.874422 16 6 0 -3.957969 -0.864481 0.476862 17 6 0 -3.518058 -0.274837 -1.772117 18 6 0 2.642584 -0.990286 1.071790 19 6 0 -5.295655 -1.082358 0.208406 20 6 0 -4.853719 -0.481100 -2.094470 21 6 0 -3.089151 2.662022 1.353773 22 6 0 2.397835 -1.348098 2.366199 23 6 0 -5.720262 -0.881233 -1.093541 24 6 0 3.937128 -0.570120 0.504539 25 6 0 -2.655606 3.746362 -0.377894 26 6 0 5.120671 -0.636235 1.247363 27 6 0 3.989587 -0.091539 -0.808282 28 6 0 6.324541 -0.230121 0.700023 29 6 0 5.189440 0.316216 -1.365542 30 6 0 6.364495 0.249925 -0.612533 31 6 0 7.610701 0.671256 -1.184025 32 1 0 -1.541915 -2.019584 1.017025 33 1 0 -0.345654 1.026704 1.126241 34 1 0 -1.811777 0.414561 1.925204 35 1 0 -0.142165 -2.124445 -1.698771 36 1 0 -1.790169 -2.697954 -1.378297 37 1 0 -0.409417 -3.502340 -0.615955 38 1 0 -1.040489 1.204227 -1.362700 39 1 0 -2.815919 0.030274 -2.537549 40 1 0 -5.977901 -1.396748 0.987569 41 1 0 -5.224075 -0.337081 -3.102017 42 1 0 -3.493219 2.294115 2.286052 43 1 0 3.083719 -1.388983 3.198411 44 1 0 -2.683374 4.505141 -1.146723 45 1 0 5.108755 -1.015552 2.262754 46 1 0 3.072985 -0.043796 -1.382704 47 1 0 7.237137 -0.285589 1.282045 48 1 0 5.221871 0.687767 -2.383260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628548 4.258001 6.293800 0.000000 5 N 5.099222 3.581367 6.179203 2.942333 0.000000 6 N 2.557396 5.299913 8.705323 3.122456 4.784736 7 N 5.971794 4.709163 6.520024 2.792881 1.353061 8 N 7.173337 4.928728 6.355559 4.797115 2.186860 9 N 9.348712 12.794776 15.771951 9.517025 11.019183 10 C 3.870990 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087563 6.355928 2.390869 3.841100 12 C 3.691363 2.938083 6.376877 2.406277 1.451609 13 C 5.019703 2.367564 4.130835 2.419275 2.910166 14 C 3.908876 4.111510 6.391805 2.806187 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306090 16 C 5.219908 1.355589 3.584306 3.731101 3.451996 17 C 6.257888 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223685 9.963737 4.401860 5.642483 19 C 6.516370 2.335213 2.342410 4.863025 4.491016 20 C 7.393019 4.105110 2.352099 4.136722 4.656647 21 C 5.972019 3.775046 6.077463 4.213066 1.341063 22 C 1.717333 5.979624 10.134285 5.148945 5.875998 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599889 11.123984 5.187704 6.581995 25 C 7.105379 5.335501 6.583579 4.034642 2.089913 26 C 4.708383 8.689289 12.424109 6.557316 7.722843 27 C 4.970609 8.015405 11.062570 4.887656 6.626346 28 C 6.081072 9.958837 13.526683 7.471870 8.727463 29 C 6.287751 9.374799 12.282855 6.053267 7.770494 30 C 6.763470 10.270546 13.466284 7.258639 8.752096 31 C 8.193880 11.663869 14.730358 8.484794 9.987240 32 H 2.772095 2.336312 6.047745 3.301753 4.109665 33 H 3.316592 3.871642 7.430923 2.586453 2.073617 34 H 3.412156 2.283807 6.344817 3.351883 2.059544 35 H 4.371211 4.959767 6.956343 2.513384 5.186005 36 H 4.780914 3.942154 5.466440 3.089465 5.179008 37 H 3.808034 4.623008 7.074196 3.836100 5.939946 38 H 5.232234 4.594775 6.396435 0.976045 2.459532 39 H 6.472758 4.486318 4.493435 2.330193 3.869902 40 H 6.911908 2.573242 2.606734 5.833754 5.187006 41 H 8.350655 5.187911 2.590514 4.760501 5.457607 42 H 5.866599 3.401080 6.105771 4.884753 2.130107 43 H 2.453444 6.790890 11.092439 6.193327 6.702866 44 H 8.044877 6.337302 7.074841 4.632484 3.131079 45 H 4.439776 8.667343 12.658924 7.060063 7.987554 46 H 4.895007 7.392145 10.139798 3.947866 5.952567 47 H 6.782489 10.818822 14.519684 8.513864 9.642883 48 H 7.109290 9.848830 12.403137 6.198703 8.058395 6 7 8 9 10 6 N 0.000000 7 N 5.086091 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606619 10.640018 12.606893 0.000000 10 C 3.216680 2.982712 4.496954 10.349888 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547738 2.433840 3.607640 10.364649 1.545770 13 C 4.662615 3.414855 4.395576 11.798535 1.534867 14 C 3.024354 5.387507 7.022747 10.091629 2.551549 15 C 1.293373 4.906006 6.490543 8.862262 2.557185 16 C 5.503367 4.284760 4.648958 12.889417 2.569216 17 C 5.496463 3.706556 4.730301 12.203348 2.549174 18 C 1.379944 5.997644 7.738433 6.860809 4.434168 19 C 6.833880 5.204270 5.194799 14.190368 3.858991 20 C 6.829039 4.725101 5.264761 13.560277 3.840554 21 C 6.024519 2.196521 1.320054 12.195746 3.602615 22 C 2.309579 6.497139 7.943008 7.766670 4.815498 23 C 7.382332 5.362227 5.460620 14.471751 4.324852 24 C 2.457184 6.696860 8.571194 5.386514 5.537189 25 C 6.389257 1.319905 1.353287 11.668188 4.129641 26 C 3.741226 7.889609 9.654194 4.826546 6.828458 27 C 2.830047 6.464126 8.520391 4.829514 5.580081 28 C 4.874756 8.733853 10.565406 3.505536 7.920729 29 C 4.213304 7.466105 9.536824 3.508046 6.869376 30 C 5.067518 8.547969 10.515002 2.591444 7.942321 31 C 6.467559 9.675821 11.647866 1.157166 9.262362 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927063 2.737089 4.160667 9.380645 2.157690 34 H 4.017199 3.305957 3.916625 11.038404 2.189877 35 H 2.791849 5.289302 7.165927 9.303382 2.824369 36 H 4.060108 5.511330 6.982411 11.051297 2.769472 37 H 3.260344 6.392719 7.981137 10.143950 3.499911 38 H 3.774057 1.948026 4.079962 9.663150 1.941808 39 H 5.275916 3.568220 4.980931 11.509329 2.712315 40 H 7.561085 6.033649 5.737534 15.024117 4.719589 41 H 7.577489 5.307973 5.861064 13.982487 4.712732 42 H 6.367764 3.225841 2.147864 12.796035 4.009179 43 H 3.351606 7.358442 8.687292 7.734498 5.835519 44 H 7.101835 2.100456 2.148729 11.838250 4.965702 45 H 4.101076 8.320029 9.929558 5.628078 7.127247 46 H 2.447082 5.699221 7.841304 5.649219 4.787536 47 H 5.840709 9.693054 11.449687 3.485115 8.903831 48 H 4.842165 7.581244 9.713735 3.489397 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565002 3.642735 1.393762 3.629645 4.919933 18 C 3.675779 4.427129 5.906566 4.279194 2.219739 19 C 4.431507 4.393604 2.446737 4.857962 5.814650 20 C 4.735192 4.803305 2.435136 4.686000 6.167031 21 C 4.902049 2.535276 3.618914 6.123391 5.429183 22 C 3.916048 4.579160 6.194221 4.752282 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940432 5.536893 7.038968 5.331919 3.584671 25 C 5.646630 3.480457 4.222437 6.573719 6.157775 26 C 6.167120 6.686933 8.335229 6.594925 4.727562 27 C 5.213719 5.756886 7.038777 5.382990 4.116097 28 C 7.355702 7.803455 9.433178 7.669680 5.972979 29 C 6.573780 7.020116 8.305208 6.651800 5.500028 30 C 7.534403 7.952621 9.423992 7.698229 6.299844 31 C 8.913260 9.275533 10.725575 9.009088 7.715558 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833629 4.233313 3.104926 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417228 2.740485 3.772057 3.757180 39 H 3.754304 3.879387 2.126868 3.632155 4.951608 40 H 5.141135 5.074106 3.422019 5.636636 6.450424 41 H 5.619713 5.714105 3.420740 5.390122 7.028475 42 H 5.089136 2.874171 3.928320 6.399855 5.605359 43 H 4.950541 5.459993 7.196491 5.791721 3.496410 44 H 6.496732 4.463947 5.020059 7.290913 7.000548 45 H 6.353202 6.880591 8.607986 6.893717 4.856511 46 H 4.557375 5.138958 6.185341 4.630877 3.704622 47 H 8.295852 8.714922 10.420352 8.640672 6.870247 48 H 7.035107 7.438008 8.547798 6.985705 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736314 4.310487 6.802327 4.494542 4.988316 22 C 6.648288 7.298996 1.365074 7.994779 8.557704 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251723 9.167429 25 C 4.866891 4.342548 7.253153 5.534451 5.064560 26 C 9.114136 9.158358 2.509402 10.477515 10.520474 27 C 8.087810 7.571480 2.481296 9.393141 8.944836 28 C 10.304476 10.148411 3.777946 11.661773 11.525002 29 C 9.405509 8.737000 3.759523 10.694417 10.101094 30 C 10.439441 9.964179 4.269390 11.764694 11.339262 31 C 11.787755 11.184374 5.703649 13.099162 12.550641 32 H 2.731914 3.837786 4.309580 3.952572 4.797538 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887868 4.129994 4.747972 4.162400 5.119902 35 H 4.569600 3.850075 4.088661 5.593007 5.005586 36 H 3.391548 3.002031 5.344937 4.173273 3.848725 37 H 4.554643 4.627865 4.298094 5.514635 5.573662 38 H 4.021844 2.914378 4.930279 5.079694 4.232793 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669590 4.803006 7.064686 4.354992 5.361133 43 H 7.567516 8.338521 2.208184 8.902138 9.583411 44 H 5.752691 4.892443 7.967894 6.315103 5.520075 45 H 9.242170 9.552526 2.738802 10.605497 10.886777 46 H 7.318867 6.606577 2.665639 8.581630 7.970601 47 H 11.238942 11.180440 4.653033 12.603904 12.554993 48 H 9.739570 8.813992 4.626657 10.975811 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871179 0.000000 23 C 5.046459 8.836927 0.000000 24 C 7.780524 2.537805 9.793663 0.000000 25 C 2.088642 7.682502 5.596330 7.929366 0.000000 26 C 8.848221 3.028593 11.093498 1.398904 9.072988 27 C 7.897159 3.766954 9.746084 1.398316 7.685916 28 C 9.869625 4.409653 12.195003 2.419412 9.880150 29 C 9.023999 4.948626 10.978591 2.418901 8.618938 30 C 9.952688 5.211613 12.147108 2.795073 9.676897 31 C 11.175438 6.622375 13.421363 4.229350 10.747241 32 H 4.942143 4.218151 4.817563 5.690650 6.035912 33 H 3.202002 3.834568 6.119973 4.612871 3.872317 34 H 2.647508 4.585006 5.105699 6.003149 4.137294 35 H 6.396329 4.855749 5.746916 4.889901 6.521386 36 H 6.154747 5.777780 4.339031 6.393331 6.578677 37 H 7.004296 4.627598 5.941663 5.361518 7.592478 38 H 3.701543 5.678127 5.130484 5.604602 3.168738 39 H 4.705651 7.289026 3.369156 7.430910 4.301060 40 H 4.995257 8.488577 2.159433 9.961146 6.273254 41 H 5.779843 9.434885 2.139224 9.848309 5.540071 42 H 1.080634 6.926519 5.144338 8.160128 3.147575 43 H 7.610366 1.079206 9.807586 2.942073 8.491265 44 H 3.132766 8.509978 6.183732 8.503881 1.080562 45 H 9.030862 2.733198 11.338005 2.159268 9.483361 46 H 7.265100 4.026327 8.837766 2.141366 6.942023 47 H 10.738984 5.071800 13.186826 3.402283 10.811030 48 H 9.323958 5.888743 11.129034 3.401798 8.685110 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135683 8.073648 7.512904 8.385549 33 H 5.714958 4.877208 6.800939 6.111550 6.975157 34 H 7.044322 6.433032 8.253263 7.736648 8.562630 35 H 6.212240 4.690102 7.152690 5.873150 7.011004 36 H 7.674926 6.365838 8.732590 7.602653 8.704879 37 H 6.501414 5.569721 7.601672 6.818391 7.743732 38 H 6.939714 5.223797 7.781764 6.292899 7.503814 39 H 8.818121 7.022828 9.700397 8.095748 9.382640 40 H 11.127631 10.211732 12.360978 11.540402 12.554146 41 H 11.225880 9.498057 12.158844 10.577497 11.867479 42 H 9.157780 8.441483 10.260393 9.624697 10.476404 43 H 2.919313 4.307847 4.252979 5.307677 5.288932 44 H 9.647203 8.110020 10.342907 8.920548 10.012800 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274575 0.000000 34 H 9.925537 2.612026 1.778364 0.000000 35 H 8.257593 3.057096 4.236961 4.729413 0.000000 36 H 9.988277 2.501876 4.715126 4.538870 1.774128 37 H 9.058913 2.479463 4.852994 4.875061 1.772712 38 H 8.669433 4.038251 2.590201 3.468252 3.464099 39 H 10.533627 4.296510 4.529729 4.590441 3.534872 40 H 13.915551 4.479595 6.133071 4.638598 6.465429 41 H 13.016409 5.775433 6.598263 6.122230 5.566828 42 H 11.746155 4.901634 3.585897 2.547583 6.828766 43 H 6.629019 5.152921 4.678678 5.370262 5.910129 44 H 10.984901 6.968269 4.767686 5.189341 7.121370 45 H 4.580976 6.840419 5.934058 7.074809 6.670494 46 H 4.598004 5.564147 4.373542 5.917199 3.842680 47 H 2.671442 8.952581 7.697084 9.098719 8.168277 48 H 2.673004 8.039931 6.590054 8.252861 6.095076 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807042 0.000000 39 H 3.136759 4.686485 2.431170 0.000000 40 H 4.982726 6.165454 6.055318 4.945805 0.000000 41 H 4.509616 6.275372 4.785734 2.500558 4.291370 42 H 6.422506 7.178466 4.529585 5.371298 4.634886 43 H 6.812815 5.587277 6.673647 8.349926 9.327424 44 H 7.261957 8.341004 3.693475 4.687900 7.088117 45 H 7.980155 6.702336 7.475596 9.324008 11.166259 46 H 5.540292 4.967550 4.298677 6.001528 9.453423 47 H 9.715409 8.509975 8.816649 10.758856 13.264939 48 H 7.851227 7.238216 6.365958 8.066112 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241021 0.000000 43 H 10.479567 7.593005 0.000000 44 H 5.807362 4.162743 9.320958 0.000000 45 H 11.662266 9.216745 2.261786 10.140013 0.000000 46 H 8.478399 7.876588 4.774543 7.340585 4.286961 47 H 13.210013 11.081671 4.705403 11.281247 2.454515 48 H 10.520680 10.016767 6.327689 8.865341 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424172449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000280 -0.000001320 -0.000000876 2 9 0.000000187 -0.000001183 -0.000000071 3 9 -0.000000056 0.000000388 0.000000020 4 8 -0.000000121 0.000000560 0.000000365 5 7 -0.000000017 -0.000000375 0.000001455 6 7 -0.000000190 -0.000000160 -0.000000557 7 7 -0.000000309 0.000000219 0.000001286 8 7 -0.000000033 -0.000000937 0.000002423 9 7 -0.000000225 0.000001294 -0.000000056 10 6 -0.000000061 -0.000000121 -0.000000071 11 6 0.000000081 -0.000000161 -0.000000825 12 6 0.000000155 -0.000000843 0.000000635 13 6 0.000000047 0.000000178 -0.000000147 14 6 0.000000030 0.000000513 -0.000001273 15 6 0.000000467 -0.000000437 -0.000000934 16 6 0.000000264 -0.000000409 -0.000000169 17 6 -0.000000155 0.000000762 0.000000197 18 6 0.000000010 -0.000000377 -0.000000764 19 6 -0.000000142 -0.000000437 -0.000000096 20 6 -0.000000012 0.000000912 0.000000181 21 6 -0.000000394 -0.000000513 0.000001797 22 6 0.000000250 -0.000001288 -0.000000795 23 6 -0.000000089 0.000000335 -0.000000120 24 6 0.000000214 -0.000000081 -0.000000498 25 6 -0.000000016 0.000000122 0.000002430 26 6 0.000000105 -0.000000430 -0.000000668 27 6 -0.000000080 0.000000641 -0.000000406 28 6 -0.000000025 -0.000000080 -0.000000507 29 6 -0.000000136 0.000000960 -0.000000243 30 6 0.000000001 0.000000675 -0.000000388 31 6 -0.000000094 0.000001040 -0.000000197 32 1 0.000000167 -0.000000650 -0.000000899 33 1 0.000000092 -0.000000596 0.000000633 34 1 0.000000100 -0.000001137 0.000000495 35 1 -0.000000044 0.000000893 -0.000001068 36 1 0.000000031 0.000000652 -0.000001266 37 1 0.000000135 0.000000310 -0.000001834 38 1 -0.000000220 0.000000733 0.000000770 39 1 -0.000000249 0.000001219 0.000000319 40 1 0.000000126 -0.000000856 -0.000000189 41 1 -0.000000216 0.000001412 0.000000318 42 1 0.000000126 -0.000001437 0.000001537 43 1 0.000000334 -0.000001590 -0.000000925 44 1 -0.000000335 0.000000462 0.000002726 45 1 0.000000216 -0.000000915 -0.000000901 46 1 -0.000000101 0.000000847 -0.000000225 47 1 0.000000127 -0.000000295 -0.000000628 48 1 -0.000000226 0.000001499 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002726 RMS 0.000000744 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 0.000000086 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 20 52 DE= -7.73D-12 DEPred=-9.36D-12 R= 8.26D-01 Trust test= 8.26D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00185 0.00255 0.00342 0.00365 0.00550 Eigenvalues --- 0.00624 0.01002 0.01227 0.01529 0.01637 Eigenvalues --- 0.01832 0.01886 0.01954 0.02098 0.02121 Eigenvalues --- 0.02173 0.02183 0.02204 0.02211 0.02227 Eigenvalues --- 0.02228 0.02237 0.02243 0.02265 0.02276 Eigenvalues --- 0.02303 0.02310 0.02337 0.02422 0.02474 Eigenvalues --- 0.02538 0.02716 0.02926 0.03426 0.03942 Eigenvalues --- 0.04886 0.04948 0.05414 0.05470 0.05600 Eigenvalues --- 0.05657 0.05881 0.06105 0.06600 0.06796 Eigenvalues --- 0.07440 0.08320 0.08339 0.09393 0.11982 Eigenvalues --- 0.13549 0.14686 0.15126 0.15924 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16016 0.16054 0.16148 0.16613 0.16906 Eigenvalues --- 0.18043 0.19156 0.21128 0.21369 0.22000 Eigenvalues --- 0.22617 0.22757 0.23210 0.23874 0.24041 Eigenvalues --- 0.24273 0.24586 0.24712 0.24980 0.25017 Eigenvalues --- 0.25102 0.25827 0.26199 0.26850 0.27449 Eigenvalues --- 0.27569 0.28769 0.29274 0.30868 0.31374 Eigenvalues --- 0.32033 0.32735 0.33906 0.34542 0.34651 Eigenvalues --- 0.34710 0.34802 0.34883 0.34985 0.35280 Eigenvalues --- 0.35496 0.35510 0.35548 0.35629 0.35657 Eigenvalues --- 0.35727 0.35750 0.35760 0.35982 0.36192 Eigenvalues --- 0.36425 0.39897 0.42017 0.42164 0.42933 Eigenvalues --- 0.43144 0.43641 0.44982 0.45806 0.46253 Eigenvalues --- 0.46894 0.47082 0.47633 0.47987 0.48255 Eigenvalues --- 0.48763 0.49275 0.49713 0.50790 0.52156 Eigenvalues --- 0.52735 0.53564 0.55554 0.56523 0.61577 Eigenvalues --- 0.63217 0.66909 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.32616238D-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= 1.84755012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30365 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 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-3.13510 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00562 0.00000 0.00000 -0.00001 -0.00001 0.00561 D104 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 -0.00000 0.00000 0.00001 0.00001 -0.00395 D107 -0.00465 0.00000 0.00000 0.00001 0.00001 -0.00464 D108 3.13851 -0.00000 0.00000 0.00001 0.00001 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00282 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000472 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.181867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756007 2.566268 2 9 0 -3.543391 -1.064395 1.751908 3 9 0 -7.013198 -1.084991 -1.384390 4 8 0 -0.862903 0.247656 -1.285206 5 7 0 -2.102898 2.038674 0.692673 6 7 0 1.537959 -1.033552 0.245858 7 7 0 -1.813373 2.731654 -0.432817 8 7 0 -3.461745 3.752038 0.709202 9 7 0 8.616683 1.011234 -1.643900 10 6 0 -1.550182 -0.226162 -0.152422 11 6 0 -0.892470 -1.580406 0.255431 12 6 0 -1.404854 0.801814 0.992809 13 6 0 -3.031910 -0.458047 -0.478806 14 6 0 -0.804392 -2.536360 -0.938031 15 6 0 0.471527 -1.408319 0.874413 16 6 0 -3.957968 -0.864482 0.476846 17 6 0 -3.518044 -0.274816 -1.772125 18 6 0 2.642592 -0.990268 1.071787 19 6 0 -5.295651 -1.082371 0.208377 20 6 0 -4.853700 -0.481092 -2.094490 21 6 0 -3.089204 2.661990 1.353831 22 6 0 2.397835 -1.348060 2.366200 23 6 0 -5.720248 -0.881241 -1.093572 24 6 0 3.937142 -0.570124 0.504532 25 6 0 -2.655684 3.746364 -0.377821 26 6 0 5.120666 -0.636139 1.247395 27 6 0 3.989626 -0.091665 -0.808332 28 6 0 6.324542 -0.230053 0.700047 29 6 0 5.189485 0.316062 -1.365600 30 6 0 6.364522 0.249867 -0.612554 31 6 0 7.610735 0.671169 -1.184054 32 1 0 -1.541904 -2.019578 1.017005 33 1 0 -0.345670 1.026728 1.126263 34 1 0 -1.811778 0.414552 1.925229 35 1 0 -0.142161 -2.124379 -1.698796 36 1 0 -1.790152 -2.697921 -1.378321 37 1 0 -0.409381 -3.502296 -0.616002 38 1 0 -1.040512 1.204273 -1.362672 39 1 0 -2.815903 0.030309 -2.537549 40 1 0 -5.977899 -1.396772 0.987533 41 1 0 -5.224048 -0.337069 -3.102039 42 1 0 -3.493261 2.294057 2.286104 43 1 0 3.083715 -1.388943 3.198415 44 1 0 -2.683473 4.505155 -1.146638 45 1 0 5.108732 -1.015351 2.262825 46 1 0 3.073037 -0.043993 -1.382782 47 1 0 7.237123 -0.285443 1.282099 48 1 0 5.221935 0.687518 -2.383352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628527 4.257999 6.293800 0.000000 5 N 5.099186 3.581345 6.179200 2.942336 0.000000 6 N 2.557395 5.299929 8.705323 3.122465 4.784773 7 N 5.971767 4.709137 6.520004 2.792885 1.353060 8 N 7.173297 4.928684 6.355533 4.797118 2.186859 9 N 9.348716 12.794809 15.771959 9.517051 11.019284 10 C 3.870972 2.881317 5.665675 1.407144 2.479750 11 C 2.835721 3.087571 6.355924 2.390868 3.841101 12 C 3.691329 2.938079 6.376883 2.406274 1.451610 13 C 5.019691 2.367563 4.130835 2.419274 2.910161 14 C 3.908895 4.111517 6.391790 2.806189 5.027549 15 C 1.748214 4.124057 7.824822 3.030992 4.306095 16 C 5.219902 1.355590 3.584307 3.731100 3.451982 17 C 6.257875 3.611493 3.608715 2.749517 3.664710 18 C 2.536379 6.223700 9.963737 4.401860 5.642508 19 C 6.516367 2.335214 2.342410 4.863025 4.491005 20 C 7.393008 4.105110 2.352099 4.136723 4.656651 21 C 5.971977 3.775009 6.077454 4.213068 1.341063 22 C 1.717333 5.979631 10.134282 5.148931 5.875990 23 C 7.477728 3.587340 1.340824 4.990485 4.980140 24 C 3.983456 7.599909 11.123986 5.187712 6.582045 25 C 7.105347 5.335464 6.583548 4.034646 2.089913 26 C 4.708384 8.689294 12.424107 6.557306 7.722838 27 C 4.970611 8.015446 11.062580 4.887697 6.626478 28 C 6.081073 9.958848 13.526682 7.471867 8.727481 29 C 6.287754 9.374841 12.282865 6.053308 7.770633 30 C 6.763473 10.270574 13.466290 7.258659 8.752180 31 C 8.193884 11.663901 14.730365 8.484818 9.987334 32 H 2.772098 2.336324 6.047745 3.301753 4.109662 33 H 3.316564 3.871646 7.430927 2.586439 2.073617 34 H 3.412111 2.283814 6.344839 3.351882 2.059543 35 H 4.371233 4.959767 6.956316 2.513379 5.186003 36 H 4.780927 3.942155 5.466424 3.089480 5.179012 37 H 3.808064 4.623027 7.074192 3.836099 5.939947 38 H 5.232218 4.594765 6.396420 0.976045 2.459539 39 H 6.472744 4.486319 4.493434 2.330196 3.869915 40 H 6.911907 2.573242 2.606736 5.833753 5.186990 41 H 8.350643 5.187910 2.590514 4.760501 5.457615 42 H 5.866549 3.401041 6.105772 4.884752 2.130106 43 H 2.453443 6.790894 11.092437 6.193312 6.702855 44 H 8.044851 6.337264 7.074799 4.632491 3.131079 45 H 4.439777 8.667334 12.658919 7.060038 7.987494 46 H 4.895010 7.392200 10.139814 3.947937 5.952758 47 H 6.782489 10.818824 14.519679 8.513851 9.642870 48 H 7.109294 9.848883 12.403152 6.198762 8.058581 6 7 8 9 10 6 N 0.000000 7 N 5.086138 0.000000 8 N 6.936396 2.250005 0.000000 9 N 7.606620 10.640143 12.607042 0.000000 10 C 3.216694 2.982711 4.496948 10.349918 0.000000 11 C 2.491209 4.462691 5.936501 10.037332 1.559778 12 C 3.547766 2.433840 3.607639 10.364713 1.545771 13 C 4.662622 3.414841 4.395559 11.798557 1.534866 14 C 3.024340 5.387509 7.022738 10.091596 2.551548 15 C 1.293371 4.906016 6.490547 8.862263 2.557185 16 C 5.503376 4.284737 4.648923 12.889442 2.569215 17 C 5.496463 3.706550 4.730297 12.203359 2.549174 18 C 1.379944 5.997680 7.738467 6.860811 4.434174 19 C 6.833887 5.204246 5.194761 14.190389 3.858990 20 C 6.829037 4.725090 5.264752 13.560283 3.840553 21 C 6.024555 2.196521 1.320053 12.195867 3.602611 22 C 2.309578 6.497140 7.943004 7.766675 4.815491 23 C 7.382333 5.362209 5.460596 14.471763 4.324852 24 C 2.457185 6.696924 8.571260 5.386516 5.537204 25 C 6.389305 1.319905 1.353287 11.668339 4.129637 26 C 3.741230 7.889616 9.654198 4.826546 6.828454 27 C 2.830042 6.464282 8.520557 4.829515 5.580123 28 C 4.874759 8.733885 10.565441 3.505536 7.920732 29 C 4.213300 7.466270 9.537008 3.508048 6.869419 30 C 5.067519 8.548072 10.515120 2.591444 7.942346 31 C 6.467560 9.675938 11.648004 1.157166 9.262390 32 H 3.324526 4.974926 6.090328 10.929919 2.141021 33 H 2.927101 2.737089 4.160671 9.380714 2.157688 34 H 4.017216 3.305956 3.916622 11.038456 2.189881 35 H 2.791843 5.289302 7.165917 9.303355 2.824363 36 H 4.060100 5.511335 6.982403 11.051271 2.769478 37 H 3.260311 6.392721 7.981131 10.143882 3.499912 38 H 3.774089 1.948034 4.079968 9.663217 1.941807 39 H 5.275914 3.568226 4.980941 11.509338 2.712316 40 H 7.561093 6.033620 5.737486 15.024139 4.719587 41 H 7.577483 5.307967 5.861064 13.982486 4.712731 42 H 6.367791 3.225840 2.147865 12.796144 4.009173 43 H 3.351605 7.358440 8.687284 7.734507 5.835510 44 H 7.101887 2.100457 2.148728 11.838424 4.965700 45 H 4.101086 8.319980 9.929492 5.628077 7.127228 46 H 2.447072 5.699444 7.841532 5.649221 4.787601 47 H 5.840713 9.693053 11.449683 3.485115 8.903824 48 H 4.842159 7.581467 9.713983 3.489398 7.188423 11 12 13 14 15 11 C 0.000000 12 C 2.545826 0.000000 13 C 2.525074 2.529863 0.000000 14 C 1.531652 3.902832 3.080927 0.000000 15 C 1.507727 2.901639 3.874053 2.487046 0.000000 16 C 3.155765 3.092111 1.391418 3.839543 4.480429 17 C 3.564995 3.642741 1.393762 3.629628 4.919926 18 C 3.675780 4.427145 5.906570 4.279190 2.219740 19 C 4.431507 4.393607 2.446738 4.857957 5.814653 20 C 4.735184 4.803311 2.435135 4.685981 6.167023 21 C 4.902045 2.535276 3.618904 6.123384 5.429185 22 C 3.916048 4.579149 6.194216 4.752289 2.437154 23 C 5.061234 5.080186 2.790017 5.189341 6.518348 24 C 4.940432 5.536926 7.038977 5.331905 3.584672 25 C 5.646628 3.480457 4.222418 6.573716 6.157783 26 C 6.167126 6.686923 8.335225 6.594940 4.727565 27 C 5.213712 5.756980 7.038806 5.382932 4.116094 28 C 7.355705 7.803462 9.433179 7.669684 5.972981 29 C 6.573774 7.020210 8.305238 6.651743 5.500025 30 C 7.534403 7.952674 9.424009 7.698202 6.299845 31 C 8.913260 9.275594 10.725595 9.009058 7.715559 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802585 1.090994 3.463623 4.143347 2.580831 34 H 2.759204 1.088562 2.833643 4.233316 3.104924 35 H 2.162839 4.171538 3.551857 1.089514 2.740577 36 H 2.173435 4.244862 2.714430 1.091641 3.442830 37 H 2.164816 4.701552 4.020439 1.092139 2.716997 38 H 3.224068 2.417232 2.740473 3.772057 3.757187 39 H 3.754296 3.879395 2.126870 3.632138 4.951599 40 H 5.141136 5.074106 3.422018 5.636633 6.450428 41 H 5.619703 5.714112 3.420739 5.390100 7.028465 42 H 5.089127 2.874169 3.928314 6.399843 5.605355 43 H 4.950541 5.459978 7.196485 5.791729 3.496411 44 H 6.496733 4.463948 5.020038 7.290912 7.000560 45 H 6.353215 6.880540 8.607972 6.893764 4.856520 46 H 4.557362 5.139098 6.185385 4.630783 3.704615 47 H 8.295857 8.714905 10.420346 8.640692 6.870251 48 H 7.035097 7.438135 8.547840 6.985624 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.628512 6.822987 0.000000 19 C 1.381646 2.781082 7.985591 0.000000 20 C 2.749743 1.389404 8.153463 2.420755 0.000000 21 C 3.736289 4.310491 6.802354 4.494520 4.988319 22 C 6.648288 7.298987 1.365074 7.994780 8.557695 23 C 2.360534 2.382832 8.639315 1.384127 1.383063 24 C 7.900644 7.800652 1.474503 9.251733 9.167428 25 C 4.866858 4.342538 7.253191 5.534414 5.064544 26 C 9.114137 9.158350 2.509402 10.477516 10.520466 27 C 8.087841 7.571496 2.481297 9.393165 8.944846 28 C 10.304481 10.148406 3.777946 11.661778 11.524997 29 C 9.405540 8.737017 3.759524 10.694442 10.101104 30 C 10.439462 9.964186 4.269391 11.764710 11.339265 31 C 11.787778 11.184384 5.703651 13.099182 12.550647 32 H 2.731920 3.837782 4.309581 3.952576 4.797534 33 H 4.128815 4.489836 3.605683 5.458308 5.741873 34 H 2.887884 4.130012 4.747978 4.162419 5.119922 35 H 4.569589 3.850046 4.088665 5.592991 5.005554 36 H 3.391544 3.002021 5.344935 4.173264 3.848708 37 H 4.554651 4.627854 4.298075 5.514642 5.573650 38 H 4.021831 2.914365 4.930300 5.079679 4.232778 39 H 3.345376 1.082579 6.622995 3.863588 2.147195 40 H 2.150408 3.863338 8.630481 1.082310 3.406048 41 H 3.832693 2.164023 8.929251 3.394032 1.083077 42 H 3.669569 4.803014 7.064705 4.354977 5.361142 43 H 7.567516 8.338511 2.208184 8.902139 9.583402 44 H 5.752655 4.892429 7.967939 6.315060 5.520051 45 H 9.242161 9.552512 2.738804 10.605491 10.886766 46 H 7.318911 6.606604 2.665639 8.581664 7.970617 47 H 11.238940 11.180430 4.653033 12.603903 12.554984 48 H 9.739612 8.814018 4.626658 10.975845 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046450 8.836923 0.000000 24 C 7.780579 2.537806 9.793667 0.000000 25 C 2.088642 7.682504 5.596301 7.929437 0.000000 26 C 8.848217 3.028592 11.093495 1.398904 9.072998 27 C 7.897303 3.766959 9.746099 1.398316 7.686088 28 C 9.869648 4.409653 12.195003 2.419412 9.880190 29 C 9.024155 4.948631 10.978607 2.418901 8.619127 30 C 9.952785 5.211617 12.147117 2.795074 9.677019 31 C 11.175550 6.622380 13.421374 4.229352 10.747381 32 H 4.942132 4.218152 4.817563 5.690649 6.035904 33 H 3.202007 3.834564 6.119976 4.612912 3.872319 34 H 2.647506 4.584986 5.105720 6.003170 4.137293 35 H 6.396321 4.855764 5.746891 4.889895 6.521380 36 H 6.154741 5.777785 4.339017 6.393321 6.578675 37 H 7.004292 4.627604 5.941659 5.361482 7.592475 38 H 3.701549 5.678127 5.130469 5.604639 3.168744 39 H 4.705664 7.289014 3.369156 7.430909 4.301065 40 H 4.995226 8.488581 2.159434 9.961158 6.273210 41 H 5.779852 9.434874 2.139224 9.848303 5.540062 42 H 1.080634 6.926503 5.144336 8.160173 3.147575 43 H 7.610353 1.079206 9.807583 2.942075 8.491263 44 H 3.132765 8.509985 6.183695 8.503962 1.080562 45 H 9.030795 2.733194 11.337998 2.159269 9.483306 46 H 7.265302 4.026333 8.837788 2.141366 6.942262 47 H 10.738972 5.071798 13.186821 3.402282 10.811033 48 H 9.324167 5.888749 11.129057 3.401798 8.685365 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783198 0.000000 29 C 2.781935 1.384360 2.419399 0.000000 30 C 2.406573 2.407302 1.398156 1.397201 0.000000 31 C 3.717720 3.719612 2.452820 2.453877 1.434279 32 H 6.808585 6.135676 8.073651 7.512897 8.385548 33 H 5.714948 4.877320 6.800947 6.111658 6.975218 34 H 7.044302 6.433109 8.253260 7.736727 8.562671 35 H 6.212266 4.690044 7.152703 5.873093 7.010983 36 H 7.674943 6.365791 8.732597 7.602604 8.704859 37 H 6.501424 5.569618 7.601663 6.818288 7.743674 38 H 6.939718 5.223891 7.781782 6.292995 7.503872 39 H 8.818112 7.022841 9.700390 8.095762 9.382645 40 H 11.127634 10.211757 12.360985 11.540429 12.554165 41 H 11.225869 9.498058 12.158834 10.577498 11.867476 42 H 9.157768 8.441611 10.260408 9.624837 10.476489 43 H 2.919309 4.307856 4.252979 5.307687 5.288939 44 H 9.647222 8.110207 10.342958 8.920757 10.012938 45 H 1.083993 3.396703 2.130062 3.865831 3.383132 46 H 3.385447 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400739 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292669 3.274583 0.000000 34 H 9.925585 2.612028 1.778364 0.000000 35 H 8.257569 3.057097 4.236962 4.729413 0.000000 36 H 9.988253 2.501872 4.715133 4.538877 1.774128 37 H 9.058849 2.479470 4.852999 4.875066 1.772711 38 H 8.669497 4.038252 2.590198 3.468257 3.464093 39 H 10.533634 4.296507 4.529727 4.590458 3.534839 40 H 13.915572 4.479599 6.133075 4.638613 6.465417 41 H 13.016408 5.775427 6.598261 6.122250 5.566790 42 H 11.746255 4.901618 3.585901 2.547579 6.828754 43 H 6.629028 5.152922 4.678671 5.370237 5.910145 44 H 10.985061 6.968262 4.767689 5.189340 7.121367 45 H 4.580976 6.840431 5.934000 7.074748 6.670552 46 H 4.598005 5.564135 4.373706 5.917315 3.842573 47 H 2.671443 8.952586 7.697065 9.098693 8.168307 48 H 2.673004 8.039920 6.590196 8.252969 6.094990 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973579 4.807040 0.000000 39 H 3.136753 4.686469 2.431161 0.000000 40 H 4.982718 6.165464 6.055303 4.945805 0.000000 41 H 4.509597 6.275354 4.785719 2.500555 4.291371 42 H 6.422495 7.178457 4.529589 5.371313 4.634860 43 H 6.812821 5.587285 6.673645 8.349914 9.327428 44 H 7.261956 8.341003 3.693482 4.687902 7.088066 45 H 7.980200 6.702395 7.475571 9.323993 11.166255 46 H 5.540213 4.967398 4.298821 6.001552 9.453457 47 H 9.715430 8.509991 8.816650 10.758845 13.264939 48 H 7.851156 7.238078 6.366087 8.066135 11.880379 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479556 7.592985 0.000000 44 H 5.807344 4.162743 9.320962 0.000000 45 H 11.662254 9.216671 2.261768 10.139965 0.000000 46 H 8.478405 7.876769 4.774555 7.340839 4.286962 47 H 13.210000 11.081651 4.705398 11.281259 2.454513 48 H 10.520686 10.016957 6.327701 8.865624 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748659 0.0628842 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416983101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1421 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2036 140. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000203 -0.000001426 -0.000001390 2 9 0.000000014 -0.000001023 -0.000000738 3 9 -0.000000171 0.000000359 0.000000023 4 8 -0.000000113 0.000000581 -0.000000387 5 7 -0.000000400 -0.000000863 0.000001667 6 7 0.000000956 0.000000362 -0.000001171 7 7 0.000000116 0.000000149 0.000001242 8 7 -0.000000412 0.000000008 0.000001903 9 7 0.000000233 0.000001437 -0.000000305 10 6 0.000000052 -0.000000014 0.000000465 11 6 -0.000000052 -0.000000037 -0.000000171 12 6 -0.000000013 -0.000000471 0.000000583 13 6 -0.000000092 0.000000207 -0.000000554 14 6 0.000000293 0.000000169 -0.000001570 15 6 -0.000000179 -0.000000851 0.000000146 16 6 -0.000000414 -0.000000775 0.000000833 17 6 -0.000000127 0.000000827 0.000000265 18 6 -0.000000540 -0.000000791 -0.000001104 19 6 0.000000729 -0.000000340 0.000000365 20 6 -0.000000397 0.000000884 0.000000277 21 6 0.000000737 -0.000001668 0.000001864 22 6 0.000000406 -0.000001039 -0.000000469 23 6 0.000000168 0.000000474 -0.000000536 24 6 -0.000000026 0.000000124 -0.000000608 25 6 -0.000000660 0.000000312 0.000002843 26 6 0.000000542 -0.000000617 -0.000000373 27 6 -0.000000162 0.000000781 -0.000000568 28 6 0.000000226 -0.000000191 -0.000000066 29 6 -0.000000076 0.000001035 -0.000000261 30 6 0.000000087 0.000000781 -0.000000757 31 6 -0.000000999 0.000000768 0.000000301 32 1 0.000000345 -0.000000499 -0.000001118 33 1 -0.000000091 -0.000000611 0.000000772 34 1 0.000000105 -0.000001334 0.000000273 35 1 -0.000000064 0.000000928 -0.000001112 36 1 0.000000071 0.000000740 -0.000001204 37 1 -0.000000026 0.000000401 -0.000001701 38 1 -0.000000027 0.000000805 0.000000922 39 1 -0.000000112 0.000001175 0.000000327 40 1 0.000000065 -0.000000894 -0.000000274 41 1 -0.000000315 0.000001419 0.000000216 42 1 0.000000005 -0.000001248 0.000001539 43 1 0.000000288 -0.000001555 -0.000000993 44 1 -0.000000166 0.000000405 0.000002591 45 1 0.000000208 -0.000000943 -0.000001105 46 1 0.000000011 0.000000876 -0.000000178 47 1 0.000000089 -0.000000356 -0.000000690 48 1 -0.000000316 0.000001541 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000000801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000794 RMS 0.000000152 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= 3.68D-11 DEPred=-6.18D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00177 0.00290 0.00297 0.00379 0.00527 Eigenvalues --- 0.00589 0.01001 0.01177 0.01522 0.01611 Eigenvalues --- 0.01833 0.01868 0.01957 0.02099 0.02121 Eigenvalues --- 0.02173 0.02181 0.02202 0.02210 0.02227 Eigenvalues --- 0.02228 0.02237 0.02245 0.02264 0.02277 Eigenvalues --- 0.02303 0.02311 0.02337 0.02402 0.02484 Eigenvalues --- 0.02538 0.02687 0.02920 0.03424 0.03941 Eigenvalues --- 0.04873 0.04946 0.05295 0.05474 0.05601 Eigenvalues --- 0.05692 0.05903 0.06077 0.06612 0.06769 Eigenvalues --- 0.07452 0.08300 0.08343 0.09413 0.12356 Eigenvalues --- 0.13870 0.14615 0.15165 0.15969 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16043 0.16088 0.16147 0.16641 0.16933 Eigenvalues --- 0.17925 0.19072 0.20979 0.21792 0.22103 Eigenvalues --- 0.22633 0.22832 0.23227 0.23859 0.24144 Eigenvalues --- 0.24268 0.24621 0.24778 0.24994 0.25077 Eigenvalues --- 0.25231 0.25832 0.26159 0.26872 0.27475 Eigenvalues --- 0.27928 0.28768 0.29291 0.30825 0.31356 Eigenvalues --- 0.32029 0.32738 0.34080 0.34562 0.34641 Eigenvalues --- 0.34737 0.34795 0.34824 0.34996 0.35279 Eigenvalues --- 0.35476 0.35513 0.35538 0.35630 0.35669 Eigenvalues --- 0.35736 0.35755 0.35779 0.36012 0.36197 Eigenvalues --- 0.36479 0.40411 0.42138 0.42859 0.42938 Eigenvalues --- 0.43146 0.43783 0.44978 0.45798 0.46470 Eigenvalues --- 0.46793 0.47099 0.47769 0.48028 0.48228 Eigenvalues --- 0.48737 0.49244 0.49914 0.50786 0.52111 Eigenvalues --- 0.52873 0.53392 0.55373 0.56528 0.61573 Eigenvalues --- 0.63722 0.66902 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.99938606D-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: 0.66689 0.33311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90869 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11085 0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 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0.00167 D80 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02426 0.00000 0.00003 -0.00001 0.00002 -3.02424 D90 0.11823 0.00000 0.00003 -0.00001 0.00002 0.11824 D91 0.12369 0.00000 0.00003 -0.00001 0.00002 0.12371 D92 -3.01701 0.00000 0.00003 -0.00001 0.00002 -3.01699 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 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3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.693784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756054 2.566259 2 9 0 -3.543384 -1.064401 1.751914 3 9 0 -7.013216 -1.084967 -1.384356 4 8 0 -0.862907 0.247619 -1.285226 5 7 0 -2.102868 2.038668 0.692644 6 7 0 1.537950 -1.033561 0.245858 7 7 0 -1.813332 2.731635 -0.432852 8 7 0 -3.461673 3.752067 0.709170 9 7 0 8.616655 1.011315 -1.643872 10 6 0 -1.550182 -0.226183 -0.152432 11 6 0 -0.892477 -1.580427 0.255432 12 6 0 -1.404843 0.801800 0.992790 13 6 0 -3.031915 -0.458059 -0.478804 14 6 0 -0.804405 -2.536391 -0.938024 15 6 0 0.471521 -1.408343 0.874411 16 6 0 -3.957969 -0.864486 0.476856 17 6 0 -3.518058 -0.274823 -1.772119 18 6 0 2.642584 -0.990283 1.071785 19 6 0 -5.295655 -1.082363 0.208397 20 6 0 -4.853718 -0.481086 -2.094473 21 6 0 -3.089153 2.662014 1.353805 22 6 0 2.397832 -1.348095 2.366194 23 6 0 -5.720262 -0.881228 -1.093549 24 6 0 3.937130 -0.570120 0.504535 25 6 0 -2.655618 3.746366 -0.377858 26 6 0 5.120659 -0.636158 1.247389 27 6 0 3.989606 -0.091620 -0.808314 28 6 0 6.324531 -0.230052 0.700048 29 6 0 5.189461 0.316127 -1.365576 30 6 0 6.364502 0.249910 -0.612538 31 6 0 7.610710 0.671233 -1.184030 32 1 0 -1.541912 -2.019590 1.017009 33 1 0 -0.345657 1.026700 1.126250 34 1 0 -1.811777 0.414548 1.925210 35 1 0 -0.142165 -2.124424 -1.698788 36 1 0 -1.790166 -2.697941 -1.378318 37 1 0 -0.409411 -3.502329 -0.615984 38 1 0 -1.040496 1.204241 -1.362691 39 1 0 -2.815919 0.030294 -2.537548 40 1 0 -5.977901 -1.396759 0.987558 41 1 0 -5.224074 -0.337060 -3.102020 42 1 0 -3.493214 2.294100 2.286084 43 1 0 3.083714 -1.388983 3.198407 44 1 0 -2.683392 4.505151 -1.146680 45 1 0 5.108731 -1.015404 2.262806 46 1 0 3.073014 -0.043933 -1.382758 47 1 0 7.237115 -0.285459 1.282094 48 1 0 5.221904 0.687614 -2.383317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099207 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299916 8.705325 3.122460 4.784743 7 N 5.971784 4.709158 6.520015 2.792881 1.353061 8 N 7.173320 4.928728 6.355565 4.797119 2.186860 9 N 9.348713 12.794784 15.771956 9.517035 11.019208 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691350 2.938084 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219903 1.355589 3.584307 3.731101 3.451995 17 C 6.257883 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223686 9.963737 4.401860 5.642483 19 C 6.516366 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972001 3.775048 6.077472 4.213069 1.341063 22 C 1.717333 5.979621 10.134283 5.148941 5.875988 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599892 11.123986 5.187707 6.582002 25 C 7.105365 5.335498 6.583577 4.034645 2.089913 26 C 4.708383 8.689280 12.424107 6.557307 7.722810 27 C 4.970611 8.015423 11.062578 4.887679 6.626405 28 C 6.081072 9.958831 13.526682 7.471864 8.727440 29 C 6.287753 9.374817 12.282864 6.053289 7.770553 30 C 6.763471 10.270553 13.466289 7.258647 8.752115 31 C 8.193882 11.663877 14.730363 8.484803 9.987262 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316578 3.871644 7.430924 2.586451 2.073617 34 H 3.412140 2.283809 6.344820 3.351883 2.059544 35 H 4.371217 4.959768 6.956341 2.513383 5.186005 36 H 4.780918 3.942154 5.466440 3.089466 5.179009 37 H 3.808045 4.623011 7.074198 3.836099 5.939947 38 H 5.232228 4.594774 6.396431 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869904 40 H 6.911904 2.573242 2.606735 5.833754 5.187004 41 H 8.350651 5.187911 2.590514 4.760500 5.457608 42 H 5.866578 3.401086 6.105787 4.884757 2.130107 43 H 2.453443 6.790886 11.092436 6.193323 6.702856 44 H 8.044865 6.337298 7.074835 4.632487 3.131080 45 H 4.439775 8.667324 12.658919 7.060044 7.987486 46 H 4.895010 7.392175 10.139812 3.947910 5.952670 47 H 6.782488 10.818810 14.519680 8.513851 9.642837 48 H 7.109292 9.848856 12.403150 6.198736 8.058485 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640052 12.606923 0.000000 10 C 3.216684 2.982711 4.496957 10.349897 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547744 2.433841 3.607640 10.364666 1.545770 13 C 4.662617 3.414850 4.395581 11.798543 1.534867 14 C 3.024351 5.387506 7.022750 10.091621 2.551548 15 C 1.293372 4.906008 6.490543 8.862262 2.557185 16 C 5.503369 4.284754 4.648961 12.889425 2.569216 17 C 5.496465 3.706551 4.730309 12.203354 2.549174 18 C 1.379944 5.997649 7.738432 6.860810 4.434168 19 C 6.833882 5.204262 5.194803 14.190375 3.858991 20 C 6.829041 4.725094 5.264769 13.560282 3.840554 21 C 6.024525 2.196521 1.320053 12.195770 3.602618 22 C 2.309579 6.497134 7.942995 7.766672 4.815494 23 C 7.382334 5.362219 5.460627 14.471757 4.324852 24 C 2.457185 6.696872 8.571200 5.386515 5.537192 25 C 6.389267 1.319905 1.353287 11.668223 4.129643 26 C 3.741230 7.889580 9.654151 4.826546 6.828448 27 C 2.830043 6.464196 8.520460 4.829514 5.580102 28 C 4.874759 8.733835 10.565374 3.505536 7.920723 29 C 4.213301 7.466175 9.536895 3.508047 6.869397 30 C 5.067518 8.547995 10.515023 2.591444 7.942329 31 C 6.467559 9.675852 11.647893 1.157166 9.262370 32 H 3.324527 4.974927 6.090343 10.929920 2.141021 33 H 2.927070 2.737091 4.160665 9.380663 2.157690 34 H 4.017202 3.305957 3.916624 11.038418 2.189878 35 H 2.791848 5.289301 7.165930 9.303375 2.824368 36 H 4.060106 5.511327 6.982416 11.051290 2.769472 37 H 3.260338 6.392718 7.981140 10.143934 3.499911 38 H 3.774065 1.948027 4.079966 9.663169 1.941808 39 H 5.275918 3.568216 4.980941 11.509336 2.712315 40 H 7.561088 6.033642 5.737536 15.024124 4.719589 41 H 7.577491 5.307966 5.861074 13.982492 4.712732 42 H 6.367767 3.225841 2.147864 12.796054 4.009184 43 H 3.351606 7.358437 8.687277 7.734502 5.835514 44 H 7.101846 2.100456 2.148729 11.838292 4.965704 45 H 4.101084 8.319966 9.929471 5.628077 7.127228 46 H 2.447075 5.699340 7.841422 5.649219 4.787574 47 H 5.840713 9.693012 11.449625 3.485115 8.903818 48 H 4.842160 7.581351 9.713848 3.489397 7.188395 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675780 4.427128 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902052 2.535276 3.618920 6.123394 5.429183 22 C 3.916048 4.579151 6.194218 4.752287 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536898 7.038970 5.331919 3.584672 25 C 5.646631 3.480457 4.222437 6.573721 6.157776 26 C 6.167125 6.686907 8.335222 6.594945 4.727564 27 C 5.213715 5.756931 7.038793 5.382961 4.116095 28 C 7.355705 7.803438 9.433174 7.669695 5.972981 29 C 6.573777 7.020158 8.305224 6.651773 5.500027 30 C 7.534404 7.952633 9.423998 7.698223 6.299844 31 C 8.913261 9.275548 10.725582 9.009081 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171539 3.551872 1.089514 2.740573 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772056 3.757182 39 H 3.754303 3.879388 2.126868 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636637 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928331 6.399859 5.605357 43 H 4.950541 5.459983 7.196487 5.791725 3.496410 44 H 6.496734 4.463948 5.020057 7.290915 7.000550 45 H 6.353212 6.880539 8.607972 6.893758 4.856517 46 H 4.557367 5.139037 6.185369 4.630822 3.704618 47 H 8.295857 8.714887 10.420342 8.640698 6.870250 48 H 7.035101 7.438072 8.547822 6.985662 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381646 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736319 4.310495 6.802324 4.494548 4.988326 22 C 6.648284 7.298993 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251725 9.167431 25 C 4.866889 4.342549 7.253155 5.534448 5.064560 26 C 9.114129 9.158353 2.509402 10.477510 10.520471 27 C 8.087826 7.571492 2.481297 9.393154 8.944846 28 C 10.304472 10.148408 3.777946 11.661770 11.525000 29 C 9.405524 8.737013 3.759524 10.694430 10.101104 30 C 10.439447 9.964184 4.269391 11.764699 11.339266 31 C 11.787762 11.184380 5.703650 13.099169 12.550647 32 H 2.731916 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605658 5.458304 5.741872 34 H 2.887871 4.129997 4.747970 4.162403 5.119905 35 H 4.569599 3.850073 4.088664 5.593006 5.005584 36 H 3.391548 3.002031 5.344938 4.173274 3.848724 37 H 4.554644 4.627865 4.298094 5.514638 5.573662 38 H 4.021842 2.914374 4.930282 5.079690 4.232788 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669600 4.803019 7.064680 4.355006 5.361149 43 H 7.567512 8.338518 2.208185 8.902135 9.583408 44 H 5.752687 4.892443 7.967899 6.315098 5.520071 45 H 9.242156 9.552516 2.738803 10.605486 10.886771 46 H 7.318893 6.606598 2.665639 8.581651 7.970617 47 H 11.238932 11.180433 4.653034 12.603897 12.554988 48 H 9.739593 8.814011 4.626658 10.975830 10.147288 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046468 8.836924 0.000000 24 C 7.780527 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596328 7.929376 0.000000 26 C 8.848179 3.028591 11.093494 1.398905 9.072951 27 C 7.897220 3.766958 9.746095 1.398316 7.685989 28 C 9.869594 4.409652 12.195001 2.419412 9.880125 29 C 9.024060 4.948629 10.978602 2.418901 8.619014 30 C 9.952705 5.211615 12.147113 2.795073 9.676923 31 C 11.175459 6.622377 13.421369 4.229350 10.747272 32 H 4.942146 4.218150 4.817564 5.690650 6.035913 33 H 3.202000 3.834559 6.119973 4.612876 3.872317 34 H 2.647508 4.584995 5.105702 6.003151 4.137294 35 H 6.396331 4.855754 5.746914 4.889902 6.521387 36 H 6.154752 5.777783 4.339031 6.393331 6.578679 37 H 7.004300 4.627605 5.941664 5.361514 7.592479 38 H 3.701546 5.678125 5.130480 5.604610 3.168741 39 H 4.705660 7.289023 3.369156 7.430912 4.301064 40 H 4.995262 8.488575 2.159434 9.961149 6.273250 41 H 5.779853 9.434882 2.139224 9.848311 5.540072 42 H 1.080634 6.926501 5.144353 8.160128 3.147575 43 H 7.610349 1.079206 9.807583 2.942074 8.491255 44 H 3.132766 8.509971 6.183727 8.503894 1.080562 45 H 9.030780 2.733193 11.337998 2.159269 9.483284 46 H 7.265206 4.026332 8.837783 2.141366 6.942148 47 H 10.738927 5.071797 13.186820 3.402283 10.810977 48 H 9.324055 5.888747 11.129050 3.401798 8.685228 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714926 4.877261 6.800918 6.111598 6.975171 34 H 7.044295 6.433071 8.253244 7.736685 8.562640 35 H 6.212263 4.690070 7.152707 5.873121 7.010999 36 H 7.674945 6.365812 8.732605 7.602628 8.704875 37 H 6.501444 5.569674 7.601692 6.818347 7.743720 38 H 6.939699 5.223841 7.781755 6.292942 7.503830 39 H 8.818117 7.022840 9.700394 8.095760 9.382645 40 H 11.127626 10.211745 12.360975 11.540415 12.554152 41 H 11.225878 9.498064 12.158843 10.577504 11.867483 42 H 9.157735 8.441537 10.260359 9.624751 10.476415 43 H 2.919308 4.307854 4.252977 5.307684 5.288936 44 H 9.647168 8.110099 10.342883 8.920631 10.012830 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274576 0.000000 34 H 9.925550 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236961 4.729413 0.000000 36 H 9.988271 2.501875 4.715126 4.538871 1.774128 37 H 9.058899 2.479464 4.852994 4.875062 1.772712 38 H 8.669452 4.038252 2.590202 3.468254 3.464097 39 H 10.533633 4.296510 4.529728 4.590443 3.534869 40 H 13.915558 4.479596 6.133072 4.638600 6.465429 41 H 13.016414 5.775433 6.598262 6.122232 5.566824 42 H 11.746170 4.901638 3.585894 2.547582 6.828770 43 H 6.629023 5.152920 4.678669 5.370250 5.910135 44 H 10.984938 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840428 5.933995 7.074755 6.670537 46 H 4.598004 5.564139 4.373635 5.917267 3.842615 47 H 2.671442 8.952586 7.697043 9.098684 8.168306 48 H 2.673004 8.039924 6.590126 8.252917 6.095028 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686483 2.431166 0.000000 40 H 4.982727 6.165457 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785728 2.500557 4.291371 42 H 6.422514 7.178470 4.529589 5.371310 4.634898 43 H 6.812818 5.587284 6.673645 8.349923 9.327421 44 H 7.261958 8.341006 3.693478 4.687901 7.088110 45 H 7.980194 6.702397 7.475563 9.324000 11.166248 46 H 5.540243 4.967467 4.298756 6.001549 9.453444 47 H 9.715434 8.510012 8.816628 10.758851 13.264931 48 H 7.851186 7.238149 6.366022 8.066130 11.880363 41 42 43 44 45 41 H 0.000000 42 H 6.241037 0.000000 43 H 10.479564 7.592984 0.000000 44 H 5.807359 4.162743 9.320950 0.000000 45 H 11.662263 9.216660 2.261770 10.139937 0.000000 46 H 8.478411 7.876684 4.774552 7.340716 4.286962 47 H 13.210009 11.081610 4.705397 11.281195 2.454513 48 H 10.520691 10.016855 6.327697 8.865471 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420247861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 314 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3057 1658. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000349 -0.000001303 -0.000000991 2 9 0.000000211 -0.000001134 -0.000000176 3 9 -0.000000042 0.000000383 0.000000001 4 8 -0.000000084 0.000000662 0.000000240 5 7 -0.000000235 -0.000000524 0.000001559 6 7 0.000000303 -0.000000111 -0.000000849 7 7 0.000000181 0.000000226 0.000001624 8 7 -0.000000135 -0.000000809 0.000002456 9 7 -0.000000096 0.000001293 -0.000000123 10 6 -0.000000061 0.000000049 -0.000000012 11 6 0.000000060 -0.000000254 -0.000000807 12 6 0.000000068 -0.000000647 0.000000587 13 6 -0.000000040 0.000000091 0.000000176 14 6 0.000000036 0.000000461 -0.000001277 15 6 -0.000000189 -0.000000460 -0.000000516 16 6 -0.000000080 -0.000000439 -0.000000384 17 6 -0.000000071 0.000000789 0.000000261 18 6 0.000000268 -0.000000454 -0.000000558 19 6 0.000000190 -0.000000371 -0.000000109 20 6 -0.000000206 0.000000862 0.000000161 21 6 -0.000000085 -0.000000749 0.000001652 22 6 0.000000199 -0.000001130 -0.000000879 23 6 -0.000000034 0.000000263 0.000000138 24 6 0.000000034 -0.000000083 -0.000000564 25 6 -0.000000449 0.000000108 0.000002293 26 6 0.000000111 -0.000000408 -0.000000691 27 6 -0.000000045 0.000000621 -0.000000270 28 6 0.000000105 -0.000000017 -0.000000639 29 6 -0.000000033 0.000000965 -0.000000180 30 6 -0.000000038 0.000000628 -0.000000326 31 6 -0.000000317 0.000000988 -0.000000091 32 1 0.000000191 -0.000000647 -0.000000927 33 1 0.000000065 -0.000000631 0.000000647 34 1 0.000000136 -0.000001129 0.000000402 35 1 -0.000000032 0.000000909 -0.000001100 36 1 0.000000050 0.000000656 -0.000001265 37 1 0.000000128 0.000000298 -0.000001815 38 1 -0.000000171 0.000000664 0.000000784 39 1 -0.000000194 0.000001251 0.000000266 40 1 0.000000156 -0.000000844 -0.000000280 41 1 -0.000000238 0.000001416 0.000000243 42 1 0.000000096 -0.000001428 0.000001471 43 1 0.000000293 -0.000001587 -0.000000987 44 1 -0.000000296 0.000000474 0.000002673 45 1 0.000000211 -0.000000946 -0.000000895 46 1 -0.000000127 0.000000870 -0.000000248 47 1 0.000000082 -0.000000313 -0.000000675 48 1 -0.000000223 0.000001491 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000082 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 20 54 DE= -1.05D-11 DEPred=-3.69D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00066 0.00239 0.00304 0.00370 0.00560 Eigenvalues --- 0.00585 0.01007 0.01203 0.01528 0.01617 Eigenvalues --- 0.01843 0.01906 0.01942 0.02103 0.02120 Eigenvalues --- 0.02173 0.02180 0.02204 0.02211 0.02228 Eigenvalues --- 0.02229 0.02238 0.02248 0.02264 0.02277 Eigenvalues --- 0.02304 0.02310 0.02340 0.02418 0.02487 Eigenvalues --- 0.02541 0.02698 0.02917 0.03451 0.03940 Eigenvalues --- 0.04892 0.04957 0.05380 0.05478 0.05594 Eigenvalues --- 0.05693 0.05910 0.06134 0.06641 0.06920 Eigenvalues --- 0.07517 0.08293 0.08335 0.09404 0.12502 Eigenvalues --- 0.13600 0.14612 0.15385 0.15955 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16040 0.16084 0.16155 0.16599 0.17015 Eigenvalues --- 0.17991 0.19198 0.21157 0.21802 0.22072 Eigenvalues --- 0.22625 0.22797 0.23245 0.23903 0.24141 Eigenvalues --- 0.24262 0.24599 0.24696 0.24994 0.25073 Eigenvalues --- 0.25267 0.25824 0.26249 0.26864 0.27448 Eigenvalues --- 0.27945 0.28803 0.29295 0.30912 0.31398 Eigenvalues --- 0.32089 0.32724 0.34139 0.34528 0.34638 Eigenvalues --- 0.34695 0.34785 0.34871 0.34986 0.35285 Eigenvalues --- 0.35486 0.35514 0.35542 0.35633 0.35675 Eigenvalues --- 0.35722 0.35756 0.35760 0.36016 0.36223 Eigenvalues --- 0.36514 0.40213 0.42147 0.42323 0.42894 Eigenvalues --- 0.43165 0.43619 0.44992 0.45745 0.46265 Eigenvalues --- 0.46842 0.47079 0.47707 0.48010 0.48244 Eigenvalues --- 0.48815 0.49361 0.49753 0.50841 0.51919 Eigenvalues --- 0.52798 0.53586 0.55492 0.56522 0.61558 Eigenvalues --- 0.63460 0.66880 1.29956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.74811804D-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: 0.45860 0.54140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64244 R42 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.751613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756014 2.566268 2 9 0 -3.543392 -1.064406 1.751908 3 9 0 -7.013202 -1.084990 -1.384387 4 8 0 -0.862904 0.247646 -1.285209 5 7 0 -2.102894 2.038673 0.692665 6 7 0 1.537957 -1.033550 0.245860 7 7 0 -1.813355 2.731651 -0.432823 8 7 0 -3.461727 3.752048 0.709186 9 7 0 8.616676 1.011248 -1.643899 10 6 0 -1.550183 -0.226167 -0.152422 11 6 0 -0.892471 -1.580409 0.255437 12 6 0 -1.404857 0.801810 0.992807 13 6 0 -3.031912 -0.458052 -0.478805 14 6 0 -0.804394 -2.536369 -0.938022 15 6 0 0.471526 -1.408321 0.874417 16 6 0 -3.957970 -0.864490 0.476847 17 6 0 -3.518048 -0.274816 -1.772122 18 6 0 2.642590 -0.990268 1.071787 19 6 0 -5.295652 -1.082376 0.208378 20 6 0 -4.853704 -0.481088 -2.094487 21 6 0 -3.089197 2.661997 1.353817 22 6 0 2.397836 -1.348063 2.366200 23 6 0 -5.720251 -0.881241 -1.093569 24 6 0 3.937139 -0.570120 0.504532 25 6 0 -2.655659 3.746368 -0.377832 26 6 0 5.120668 -0.636153 1.247388 27 6 0 3.989619 -0.091641 -0.808324 28 6 0 6.324542 -0.230063 0.700041 29 6 0 5.189477 0.316089 -1.365593 30 6 0 6.364517 0.249877 -0.612553 31 6 0 7.610729 0.671181 -1.184053 32 1 0 -1.541905 -2.019579 1.017013 33 1 0 -0.345674 1.026719 1.126270 34 1 0 -1.811790 0.414549 1.925224 35 1 0 -0.142158 -2.124396 -1.698786 36 1 0 -1.790154 -2.697926 -1.378314 37 1 0 -0.409392 -3.502306 -0.615985 38 1 0 -1.040502 1.204266 -1.362670 39 1 0 -2.815907 0.030311 -2.537546 40 1 0 -5.977901 -1.396781 0.987533 41 1 0 -5.224054 -0.337061 -3.102035 42 1 0 -3.493263 2.294069 2.286088 43 1 0 3.083718 -1.388946 3.198414 44 1 0 -2.683436 4.505158 -1.146650 45 1 0 5.108736 -1.015382 2.262811 46 1 0 3.073027 -0.043957 -1.382770 47 1 0 7.237126 -0.285467 1.282087 48 1 0 5.221923 0.687560 -2.383340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729060 4.677216 0.000000 4 O 4.628531 4.258001 6.293800 0.000000 5 N 5.099193 3.581359 6.179202 2.942335 0.000000 6 N 2.557395 5.299928 8.705324 3.122462 4.784765 7 N 5.971768 4.709154 6.520018 2.792884 1.353061 8 N 7.173307 4.928709 6.355546 4.797116 2.186860 9 N 9.348714 12.794807 15.771957 9.517047 11.019269 10 C 3.870976 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087566 6.355926 2.390868 3.841100 12 C 3.691336 2.938082 6.376879 2.406276 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910164 14 C 3.908890 4.111509 6.391794 2.806191 5.027549 15 C 1.748213 4.124056 7.824825 3.030993 4.306093 16 C 5.219906 1.355589 3.584306 3.731101 3.451990 17 C 6.257880 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223700 9.963738 4.401858 5.642503 19 C 6.516371 2.335213 2.342410 4.863025 4.491012 20 C 7.393014 4.105110 2.352099 4.136722 4.656648 21 C 5.971989 3.775030 6.077457 4.213066 1.341063 22 C 1.717332 5.979633 10.134286 5.148932 5.875991 23 C 7.477733 3.587340 1.340824 4.990484 4.980141 24 C 3.983456 7.599909 11.123987 5.187710 6.582036 25 C 7.105351 5.335486 6.583567 4.034645 2.089913 26 C 4.708383 8.689296 12.424109 6.557307 7.722839 27 C 4.970611 8.015442 11.062579 4.887690 6.626455 28 C 6.081072 9.958849 13.526683 7.471868 8.727479 29 C 6.287753 9.374837 12.282864 6.053302 7.770610 30 C 6.763471 10.270573 13.466289 7.258656 8.752167 31 C 8.193882 11.663899 14.730364 8.484814 9.987320 32 H 2.772097 2.336317 6.047749 3.301753 4.109661 33 H 3.316563 3.871645 7.430925 2.586448 2.073617 34 H 3.412127 2.283811 6.344826 3.351883 2.059544 35 H 4.371224 4.959764 6.956325 2.513385 5.186007 36 H 4.780923 3.942146 5.466427 3.089475 5.179009 37 H 3.808056 4.623011 7.074190 3.836102 5.939946 38 H 5.232215 4.594772 6.396430 0.976045 2.459535 39 H 6.472748 4.486319 4.493435 2.330194 3.869906 40 H 6.911911 2.573242 2.606735 5.833754 5.187000 41 H 8.350649 5.187911 2.590514 4.760501 5.457610 42 H 5.866568 3.401061 6.105767 4.884752 2.130107 43 H 2.453443 6.790898 11.092441 6.193314 6.702857 44 H 8.044851 6.337287 7.074825 4.632488 3.131080 45 H 4.439776 8.667338 12.658921 7.060041 7.987504 46 H 4.895010 7.392194 10.139811 3.947925 5.952725 47 H 6.782488 10.818828 14.519681 8.513854 9.642873 48 H 7.109293 9.848878 12.403149 6.198753 8.058551 6 7 8 9 10 6 N 0.000000 7 N 5.086122 0.000000 8 N 6.936386 2.250005 0.000000 9 N 7.606619 10.640115 12.607014 0.000000 10 C 3.216691 2.982713 4.496951 10.349914 0.000000 11 C 2.491210 4.462689 5.936503 10.037332 1.559778 12 C 3.547764 2.433840 3.607639 10.364709 1.545770 13 C 4.662621 3.414850 4.395567 11.798554 1.534867 14 C 3.024343 5.387511 7.022742 10.091601 2.551549 15 C 1.293372 4.906010 6.490547 8.862262 2.557185 16 C 5.503376 4.284752 4.648942 12.889440 2.569216 17 C 5.496464 3.706554 4.730295 12.203357 2.549174 18 C 1.379944 5.997665 7.738458 6.860810 4.434173 19 C 6.833886 5.204262 5.194781 14.190386 3.858991 20 C 6.829039 4.725098 5.264753 13.560281 3.840553 21 C 6.024549 2.196521 1.320053 12.195849 3.602612 22 C 2.309579 6.497133 7.943004 7.766673 4.815493 23 C 7.382334 5.362221 5.460607 14.471760 4.324852 24 C 2.457185 6.696904 8.571245 5.386515 5.537202 25 C 6.389289 1.319905 1.353287 11.668305 4.129640 26 C 3.741230 7.889606 9.654194 4.826546 6.828456 27 C 2.830043 6.464247 8.520524 4.829514 5.580117 28 C 4.874759 8.733871 10.565432 3.505536 7.920733 29 C 4.213301 7.466234 9.536972 3.508047 6.869414 30 C 5.067518 8.548046 10.515097 2.591444 7.942343 31 C 6.467559 9.675910 11.647977 1.157166 9.262387 32 H 3.324526 4.974927 6.090333 10.929918 2.141021 33 H 2.927096 2.737089 4.160669 9.380713 2.157689 34 H 4.017220 3.305957 3.916624 11.038460 2.189879 35 H 2.791841 5.289306 7.165924 9.303356 2.824367 36 H 4.060100 5.511334 6.982405 11.051272 2.769475 37 H 3.260322 6.392722 7.981133 10.143898 3.499912 38 H 3.774074 1.948031 4.079965 9.663199 1.941808 39 H 5.275915 3.568223 4.980932 11.509334 2.712315 40 H 7.561093 6.033640 5.737513 15.024137 4.719588 41 H 7.577486 5.307971 5.861060 13.982485 4.712732 42 H 6.367790 3.225841 2.147864 12.796135 4.009175 43 H 3.351606 7.358432 8.687285 7.734504 5.835512 44 H 7.101868 2.100456 2.148729 11.838378 4.965702 45 H 4.101084 8.319979 9.929501 5.628077 7.127231 46 H 2.447074 5.699398 7.841489 5.649219 4.787592 47 H 5.840712 9.693045 11.449681 3.485115 8.903827 48 H 4.842160 7.581422 9.713937 3.489397 7.188415 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902832 3.080928 0.000000 15 C 1.507727 2.901639 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839541 4.480430 17 C 3.565000 3.642737 1.393762 3.629637 4.919930 18 C 3.675780 4.427145 5.906570 4.279190 2.219740 19 C 4.431507 4.393606 2.446737 4.857955 5.814653 20 C 4.735189 4.803307 2.435136 4.685990 6.167028 21 C 4.902046 2.535276 3.618907 6.123386 5.429186 22 C 3.916048 4.579153 6.194219 4.752287 2.437154 23 C 5.061236 5.080182 2.790016 5.189344 6.518350 24 C 4.940433 5.536924 7.038977 5.331908 3.584672 25 C 5.646629 3.480457 4.222430 6.573719 6.157779 26 C 6.167125 6.686929 8.335228 6.594937 4.727565 27 C 5.213715 5.756969 7.038802 5.382943 4.116095 28 C 7.355705 7.803467 9.433181 7.669683 5.972981 29 C 6.573776 7.020200 8.305235 6.651754 5.500027 30 C 7.534403 7.952671 9.424008 7.698207 6.299844 31 C 8.913260 9.275590 10.725593 9.009063 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802581 1.090994 3.463624 4.143347 2.580827 34 H 2.759202 1.088562 2.833634 4.233313 3.104929 35 H 2.162840 4.171542 3.551863 1.089514 2.740574 36 H 2.173435 4.244858 2.714427 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717000 38 H 3.224066 2.417230 2.740481 3.772059 3.757180 39 H 3.754301 3.879390 2.126869 3.632149 4.951603 40 H 5.141136 5.074107 3.422018 5.636629 6.450429 41 H 5.619710 5.714107 3.420740 5.390112 7.028471 42 H 5.089131 2.874171 3.928314 6.399847 5.605361 43 H 4.950541 5.459983 7.196488 5.791727 3.496410 44 H 6.496733 4.463948 5.020051 7.290915 7.000553 45 H 6.353212 6.880552 8.607975 6.893754 4.856517 46 H 4.557366 5.139079 6.185379 4.630801 3.704618 47 H 8.295856 8.714914 10.420349 8.640688 6.870250 48 H 7.035100 7.438120 8.547834 6.985640 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628512 6.822988 0.000000 19 C 1.381645 2.781082 7.985591 0.000000 20 C 2.749744 1.389405 8.153465 2.420755 0.000000 21 C 3.736302 4.310485 6.802350 4.494531 4.988313 22 C 6.648291 7.298990 1.365074 7.994783 8.557699 23 C 2.360535 2.382831 8.639316 1.384127 1.383062 24 C 7.900644 7.800653 1.474503 9.251733 9.167430 25 C 4.866878 4.342543 7.253176 5.534436 5.064553 26 C 9.114139 9.158352 2.509402 10.477518 10.520469 27 C 8.087838 7.571494 2.481297 9.393162 8.944845 28 C 10.304483 10.148408 3.777946 11.661779 11.524999 29 C 9.405537 8.737015 3.759524 10.694439 10.101102 30 C 10.439460 9.964185 4.269391 11.764709 11.339265 31 C 11.787776 11.184382 5.703650 13.099179 12.550646 32 H 2.731919 3.837788 4.309580 3.952576 4.797541 33 H 4.128814 4.489837 3.605680 5.458306 5.741873 34 H 2.887875 4.130001 4.747986 4.162408 5.119910 35 H 4.569591 3.850060 4.088661 5.592994 5.005568 36 H 3.391539 3.002027 5.344934 4.173261 3.848716 37 H 4.554642 4.627860 4.298082 5.514633 5.573656 38 H 4.021840 2.914373 4.930287 5.079689 4.232788 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630482 1.082310 3.406047 41 H 3.832694 2.164024 8.929254 3.394033 1.083077 42 H 3.669578 4.803005 7.064708 4.354982 5.361132 43 H 7.567519 8.338515 2.208185 8.902143 9.583407 44 H 5.752677 4.892437 7.967919 6.315087 5.520065 45 H 9.242164 9.552515 2.738804 10.605493 10.886769 46 H 7.318905 6.606600 2.665639 8.581659 7.970615 47 H 11.238943 11.180432 4.653034 12.603906 12.554987 48 H 9.739607 8.814014 4.626658 10.975840 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046452 8.836927 0.000000 24 C 7.780570 2.537805 9.793667 0.000000 25 C 2.088642 7.682497 5.596318 7.929415 0.000000 26 C 8.848220 3.028591 11.093497 1.398904 9.072987 27 C 7.897279 3.766958 9.746097 1.398316 7.686049 28 C 9.869647 4.409652 12.195004 2.419412 9.880174 29 C 9.024129 4.948630 10.978605 2.418901 8.619086 30 C 9.952770 5.211615 12.147116 2.795073 9.676989 31 C 11.175533 6.622378 13.421372 4.229350 10.747348 32 H 4.942135 4.218151 4.817567 5.690649 6.035908 33 H 3.202004 3.834562 6.119974 4.612910 3.872318 34 H 2.647507 4.584999 5.105708 6.003177 4.137294 35 H 6.396326 4.855757 5.746899 4.889893 6.521386 36 H 6.154740 5.777784 4.339019 6.393322 6.578677 37 H 7.004292 4.627604 5.941658 5.361493 7.592477 38 H 3.701545 5.678119 5.130479 5.604623 3.168741 39 H 4.705653 7.289016 3.369156 7.430908 4.301061 40 H 4.995243 8.488584 2.159434 9.961159 6.273237 41 H 5.779843 9.434879 2.139224 9.848305 5.540066 42 H 1.080634 6.926515 5.144333 8.160172 3.147575 43 H 7.610358 1.079206 9.807587 2.942074 8.491256 44 H 3.132766 8.509973 6.183718 8.503933 1.080562 45 H 9.030808 2.733193 11.338001 2.159269 9.483306 46 H 7.265267 4.026332 8.837784 2.141366 6.942213 47 H 10.738977 5.071798 13.186823 3.402283 10.811023 48 H 9.324133 5.888748 11.129053 3.401798 8.685313 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135678 8.073650 7.512899 8.385548 33 H 5.714954 4.877309 6.800952 6.111650 6.975216 34 H 7.044317 6.433106 8.253273 7.736725 8.562676 35 H 6.212257 4.690052 7.152697 5.873101 7.010984 36 H 7.674939 6.365798 8.732595 7.602612 8.704860 37 H 6.501427 5.569643 7.601669 6.818312 7.743689 38 H 6.939709 5.223867 7.781771 6.292972 7.503855 39 H 8.818113 7.022838 9.700390 8.095759 9.382643 40 H 11.127637 10.211755 12.360987 11.540427 12.554164 41 H 11.225872 9.498058 12.158837 10.577498 11.867476 42 H 9.157778 8.441595 10.260414 9.624820 10.476482 43 H 2.919309 4.307854 4.252978 5.307685 5.288937 44 H 9.647203 8.110160 10.342933 8.920706 10.012898 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292667 3.274574 0.000000 34 H 9.925589 2.612023 1.778364 0.000000 35 H 8.257570 3.057097 4.236967 4.729414 0.000000 36 H 9.988254 2.501874 4.715130 4.538869 1.774128 37 H 9.058865 2.479465 4.852998 4.875061 1.772712 38 H 8.669479 4.038251 2.590200 3.468254 3.464100 39 H 10.533631 4.296512 4.529728 4.590447 3.534857 40 H 13.915570 4.479599 6.133073 4.638605 6.465418 41 H 13.016407 5.775435 6.598262 6.122238 5.566807 42 H 11.746245 4.901623 3.585900 2.547582 6.828760 43 H 6.629024 5.152921 4.678669 5.370252 5.910138 44 H 10.985017 6.968265 4.767687 5.189341 7.121372 45 H 4.580975 6.840428 5.934011 7.074769 6.670537 46 H 4.598004 5.564138 4.373688 5.917305 3.842592 47 H 2.671442 8.952585 7.697074 9.098710 8.168298 48 H 2.673004 8.039922 6.590183 8.252961 6.095004 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973579 4.807043 0.000000 39 H 3.136760 4.686480 2.431166 0.000000 40 H 4.982713 6.165452 6.055313 4.945805 0.000000 41 H 4.509608 6.275364 4.785728 2.500557 4.291370 42 H 6.422495 7.178458 4.529586 5.371300 4.634873 43 H 6.812819 5.587285 6.673637 8.349916 9.327432 44 H 7.261959 8.341005 3.693479 4.687900 7.088098 45 H 7.980191 6.702388 7.475566 9.323995 11.166258 46 H 5.540226 4.967432 4.298789 6.001547 9.453453 47 H 9.715425 8.509992 8.816641 10.758846 13.264942 48 H 7.851166 7.238109 6.366059 8.066130 11.880375 41 42 43 44 45 41 H 0.000000 42 H 6.241022 0.000000 43 H 10.479561 7.592998 0.000000 44 H 5.807354 4.162743 9.320950 0.000000 45 H 11.662258 9.216692 2.261770 10.139958 0.000000 46 H 8.478405 7.876742 4.774553 7.340782 4.286962 47 H 13.210004 11.081664 4.705398 11.281241 2.454513 48 H 10.520685 10.016931 6.327698 8.865560 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748654 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8414658303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000244 -0.000001385 -0.000001046 2 9 0.000000161 -0.000001104 -0.000000412 3 9 -0.000000088 0.000000403 0.000000020 4 8 -0.000000157 0.000000612 0.000000131 5 7 -0.000000070 -0.000000582 0.000001240 6 7 0.000000105 -0.000000053 -0.000000647 7 7 -0.000000225 0.000000088 0.000001615 8 7 -0.000000100 -0.000000353 0.000002211 9 7 -0.000000119 0.000001371 -0.000000101 10 6 0.000000081 -0.000000001 0.000000169 11 6 0.000000151 -0.000000194 -0.000000614 12 6 0.000000009 -0.000000536 0.000000571 13 6 -0.000000013 0.000000124 -0.000000095 14 6 0.000000083 0.000000428 -0.000001312 15 6 0.000000182 -0.000000486 -0.000000668 16 6 0.000000052 -0.000000555 0.000000280 17 6 -0.000000176 0.000000791 0.000000088 18 6 -0.000000032 -0.000000475 -0.000000790 19 6 0.000000117 -0.000000370 -0.000000079 20 6 -0.000000192 0.000000881 0.000000196 21 6 0.000000109 -0.000001023 0.000001810 22 6 0.000000311 -0.000001180 -0.000000817 23 6 0.000000007 0.000000344 -0.000000125 24 6 0.000000021 -0.000000057 -0.000000599 25 6 -0.000000269 0.000000047 0.000002422 26 6 0.000000237 -0.000000510 -0.000000647 27 6 -0.000000087 0.000000701 -0.000000364 28 6 0.000000091 -0.000000070 -0.000000539 29 6 -0.000000104 0.000001010 -0.000000161 30 6 -0.000000031 0.000000686 -0.000000379 31 6 -0.000000294 0.000000937 -0.000000102 32 1 0.000000180 -0.000000630 -0.000000962 33 1 0.000000009 -0.000000641 0.000000666 34 1 0.000000102 -0.000001191 0.000000404 35 1 -0.000000030 0.000000904 -0.000001089 36 1 0.000000012 0.000000664 -0.000001274 37 1 0.000000097 0.000000330 -0.000001812 38 1 -0.000000131 0.000000746 0.000000804 39 1 -0.000000185 0.000001210 0.000000301 40 1 0.000000128 -0.000000847 -0.000000232 41 1 -0.000000228 0.000001418 0.000000293 42 1 0.000000017 -0.000001415 0.000001646 43 1 0.000000332 -0.000001580 -0.000000930 44 1 -0.000000302 0.000000446 0.000002711 45 1 0.000000214 -0.000000997 -0.000000935 46 1 -0.000000080 0.000000881 -0.000000200 47 1 0.000000104 -0.000000342 -0.000000670 48 1 -0.000000243 0.000001553 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000743 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 0.000000054 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 20 55 DE= -3.46D-11 DEPred=-3.75D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00217 0.00316 0.00336 0.00557 Eigenvalues --- 0.00595 0.00976 0.01142 0.01524 0.01628 Eigenvalues --- 0.01838 0.01866 0.01984 0.02099 0.02121 Eigenvalues --- 0.02173 0.02185 0.02204 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02247 0.02263 0.02276 Eigenvalues --- 0.02304 0.02311 0.02338 0.02432 0.02475 Eigenvalues --- 0.02541 0.02726 0.02918 0.03432 0.03934 Eigenvalues --- 0.04895 0.04942 0.05305 0.05478 0.05600 Eigenvalues --- 0.05694 0.05889 0.06089 0.06587 0.06819 Eigenvalues --- 0.07461 0.08229 0.08337 0.09458 0.12355 Eigenvalues --- 0.13973 0.14671 0.15270 0.15936 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16036 0.16092 0.16141 0.16626 0.16882 Eigenvalues --- 0.17950 0.19083 0.21136 0.21858 0.22269 Eigenvalues --- 0.22716 0.22854 0.23178 0.23841 0.24112 Eigenvalues --- 0.24329 0.24635 0.24755 0.24990 0.25075 Eigenvalues --- 0.25271 0.25836 0.26193 0.26946 0.27493 Eigenvalues --- 0.28045 0.28803 0.29280 0.30788 0.31376 Eigenvalues --- 0.31978 0.32698 0.34073 0.34530 0.34612 Eigenvalues --- 0.34689 0.34771 0.34824 0.34991 0.35241 Eigenvalues --- 0.35468 0.35514 0.35526 0.35628 0.35678 Eigenvalues --- 0.35725 0.35759 0.35785 0.36003 0.36180 Eigenvalues --- 0.36429 0.40501 0.42149 0.42720 0.42967 Eigenvalues --- 0.43214 0.44240 0.45139 0.45873 0.46485 Eigenvalues --- 0.46731 0.47117 0.47814 0.48031 0.48233 Eigenvalues --- 0.48792 0.49401 0.50004 0.50929 0.52074 Eigenvalues --- 0.52873 0.53414 0.55448 0.56521 0.61600 Eigenvalues --- 0.63634 0.66827 1.30017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.65842720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64783 0.35217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 0.00000 2.49426 R13 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3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D102 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D106 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 0.00000 -0.00000 0.00000 0.00000 -0.00705 D113 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 -0.00000 0.00000 0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000013 0.000004 NO Predicted change in Energy=-1.043862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756033 2.566263 2 9 0 -3.543388 -1.064406 1.751911 3 9 0 -7.013210 -1.084977 -1.384370 4 8 0 -0.862906 0.247633 -1.285217 5 7 0 -2.102881 2.038670 0.692656 6 7 0 1.537954 -1.033557 0.245858 7 7 0 -1.813344 2.731643 -0.432836 8 7 0 -3.461699 3.752057 0.709180 9 7 0 8.616666 1.011281 -1.643885 10 6 0 -1.550183 -0.226175 -0.152427 11 6 0 -0.892474 -1.580419 0.255433 12 6 0 -1.404850 0.801804 0.992799 13 6 0 -3.031914 -0.458055 -0.478805 14 6 0 -0.804399 -2.536379 -0.938025 15 6 0 0.471524 -1.408333 0.874413 16 6 0 -3.957969 -0.864488 0.476851 17 6 0 -3.518054 -0.274818 -1.772120 18 6 0 2.642587 -0.990276 1.071785 19 6 0 -5.295654 -1.082370 0.208388 20 6 0 -4.853712 -0.481086 -2.094480 21 6 0 -3.089175 2.662005 1.353812 22 6 0 2.397834 -1.348077 2.366197 23 6 0 -5.720257 -0.881234 -1.093558 24 6 0 3.937135 -0.570121 0.504533 25 6 0 -2.655638 3.746367 -0.377843 26 6 0 5.120663 -0.636151 1.247390 27 6 0 3.989613 -0.091636 -0.808321 28 6 0 6.324536 -0.230053 0.700046 29 6 0 5.189470 0.316102 -1.365586 30 6 0 6.364510 0.249893 -0.612545 31 6 0 7.610720 0.671207 -1.184041 32 1 0 -1.541908 -2.019586 1.017009 33 1 0 -0.345665 1.026709 1.126261 34 1 0 -1.811784 0.414546 1.925217 35 1 0 -0.142160 -2.124409 -1.698789 36 1 0 -1.790159 -2.697932 -1.378319 37 1 0 -0.409401 -3.502318 -0.615988 38 1 0 -1.040498 1.204254 -1.362680 39 1 0 -2.815914 0.030304 -2.537547 40 1 0 -5.977901 -1.396771 0.987546 41 1 0 -5.224065 -0.337058 -3.102027 42 1 0 -3.493239 2.294084 2.286087 43 1 0 3.083715 -1.388961 3.198411 44 1 0 -2.683414 4.505155 -1.146663 45 1 0 5.108732 -1.015384 2.262812 46 1 0 3.073023 -0.043954 -1.382768 47 1 0 7.237119 -0.285454 1.282094 48 1 0 5.221916 0.687577 -2.383332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628535 4.258001 6.293799 0.000000 5 N 5.099197 3.581362 6.179201 2.942334 0.000000 6 N 2.557395 5.299922 8.705325 3.122462 4.784755 7 N 5.971773 4.709156 6.520016 2.792882 1.353061 8 N 7.173310 4.928720 6.355555 4.797117 2.186860 9 N 9.348713 12.794796 15.771957 9.517042 11.019239 10 C 3.870978 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691341 2.938083 6.376878 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910165 14 C 3.908887 4.111510 6.391801 2.806188 5.027549 15 C 1.748212 4.124052 7.824825 3.030995 4.306091 16 C 5.219903 1.355589 3.584306 3.731101 3.451992 17 C 6.257881 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223693 9.963738 4.401859 5.642492 19 C 6.516367 2.335213 2.342410 4.863025 4.491013 20 C 7.393014 4.105110 2.352099 4.136722 4.656647 21 C 5.971992 3.775040 6.077464 4.213068 1.341063 22 C 1.717332 5.979626 10.134284 5.148936 5.875988 23 C 7.477731 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599900 11.123987 5.187709 6.582019 25 C 7.105355 5.335493 6.583571 4.034644 2.089913 26 C 4.708383 8.689287 12.424108 6.557307 7.722822 27 C 4.970611 8.015433 11.062580 4.887687 6.626434 28 C 6.081072 9.958839 13.526683 7.471866 8.727458 29 C 6.287753 9.374828 12.282865 6.053297 7.770585 30 C 6.763471 10.270563 13.466290 7.258652 8.752141 31 C 8.193882 11.663888 14.730364 8.484809 9.987291 32 H 2.772096 2.336315 6.047748 3.301753 4.109663 33 H 3.316567 3.871644 7.430924 2.586450 2.073617 34 H 3.412131 2.283809 6.344822 3.351883 2.059544 35 H 4.371221 4.959766 6.956335 2.513384 5.186006 36 H 4.780922 3.942151 5.466435 3.089469 5.179008 37 H 3.808053 4.623011 7.074195 3.836100 5.939946 38 H 5.232220 4.594774 6.396431 0.976045 2.459535 39 H 6.472750 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606735 5.833754 5.187002 41 H 8.350650 5.187911 2.590514 4.760501 5.457608 42 H 5.866570 3.401075 6.105776 4.884754 2.130107 43 H 2.453443 6.790890 11.092438 6.193318 6.702853 44 H 8.044855 6.337293 7.074829 4.632487 3.131079 45 H 4.439775 8.667329 12.658920 7.060042 7.987490 46 H 4.895010 7.392186 10.139813 3.947921 5.952704 47 H 6.782488 10.818817 14.519681 8.513852 9.642852 48 H 7.109293 9.848869 12.403151 6.198747 8.058523 6 7 8 9 10 6 N 0.000000 7 N 5.086113 0.000000 8 N 6.936375 2.250005 0.000000 9 N 7.606619 10.640083 12.606969 0.000000 10 C 3.216688 2.982712 4.496954 10.349906 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547755 2.433840 3.607640 10.364688 1.545770 13 C 4.662620 3.414850 4.395574 11.798549 1.534867 14 C 3.024346 5.387508 7.022746 10.091610 2.551549 15 C 1.293372 4.906008 6.490545 8.862262 2.557185 16 C 5.503373 4.284753 4.648952 12.889433 2.569216 17 C 5.496465 3.706552 4.730302 12.203356 2.549174 18 C 1.379944 5.997656 7.738444 6.860810 4.434170 19 C 6.833885 5.204262 5.194792 14.190381 3.858991 20 C 6.829041 4.725095 5.264761 13.560283 3.840554 21 C 6.024538 2.196521 1.320053 12.195810 3.602615 22 C 2.309579 6.497131 7.942997 7.766672 4.815492 23 C 7.382334 5.362220 5.460617 14.471759 4.324852 24 C 2.457185 6.696888 8.571222 5.386514 5.537197 25 C 6.389279 1.319905 1.353287 11.668264 4.129641 26 C 3.741230 7.889590 9.654169 4.826545 6.828451 27 C 2.830043 6.464225 8.520496 4.829514 5.580111 28 C 4.874759 8.733851 10.565400 3.505536 7.920728 29 C 4.213301 7.466208 9.536937 3.508047 6.869407 30 C 5.067518 8.548021 10.515060 2.591443 7.942336 31 C 6.467559 9.675881 11.647935 1.157166 9.262379 32 H 3.324527 4.974927 6.090338 10.929919 2.141021 33 H 2.927085 2.737090 4.160667 9.380689 2.157690 34 H 4.017212 3.305957 3.916624 11.038440 2.189878 35 H 2.791844 5.289303 7.165927 9.303365 2.824368 36 H 4.060102 5.511330 6.982411 11.051280 2.769473 37 H 3.260330 6.392719 7.981137 10.143916 3.499911 38 H 3.774070 1.948029 4.079965 9.663184 1.941808 39 H 5.275917 3.568219 4.980936 11.509336 2.712315 40 H 7.561091 6.033640 5.737525 15.024131 4.719589 41 H 7.577489 5.307968 5.861066 13.982490 4.712732 42 H 6.367780 3.225841 2.147864 12.796095 4.009180 43 H 3.351606 7.358431 8.687277 7.734503 5.835512 44 H 7.101857 2.100456 2.148729 11.838335 4.965702 45 H 4.101084 8.319967 9.929479 5.628077 7.127228 46 H 2.447074 5.699376 7.841463 5.649219 4.787585 47 H 5.840713 9.693025 11.449648 3.485115 8.903821 48 H 4.842160 7.581392 9.713899 3.489397 7.188407 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839544 4.480428 17 C 3.565001 3.642736 1.393762 3.629641 4.919931 18 C 3.675780 4.427136 5.906568 4.279193 2.219740 19 C 4.431508 4.393605 2.446737 4.857960 5.814652 20 C 4.735191 4.803306 2.435136 4.685996 6.167029 21 C 4.902049 2.535276 3.618914 6.123391 5.429184 22 C 3.916048 4.579150 6.194217 4.752288 2.437154 23 C 5.061238 5.080181 2.790016 5.189350 6.518351 24 C 4.940433 5.536911 7.038974 5.331913 3.584672 25 C 5.646630 3.480457 4.222433 6.573720 6.157777 26 C 6.167125 6.686916 8.335224 6.594942 4.727565 27 C 5.213715 5.756953 7.038799 5.382950 4.116095 28 C 7.355705 7.803451 9.433177 7.669690 5.972981 29 C 6.573777 7.020182 8.305231 6.651762 5.500027 30 C 7.534404 7.952653 9.424004 7.698214 6.299845 31 C 8.913260 9.275570 10.725588 9.009071 7.715558 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143345 2.580824 34 H 2.759202 1.088562 2.833632 4.233313 3.104927 35 H 2.162840 4.171541 3.551868 1.089514 2.740573 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417230 2.740482 3.772057 3.757181 39 H 3.754302 3.879389 2.126869 3.632152 4.951605 40 H 5.141136 5.074106 3.422018 5.636634 6.450427 41 H 5.619712 5.714106 3.420740 5.390117 7.028473 42 H 5.089136 2.874171 3.928323 6.399854 5.605359 43 H 4.950541 5.459981 7.196486 5.791727 3.496410 44 H 6.496733 4.463948 5.020054 7.290914 7.000551 45 H 6.353212 6.880542 8.607972 6.893758 4.856517 46 H 4.557366 5.139063 6.185376 4.630808 3.704618 47 H 8.295857 8.714898 10.420345 8.640695 6.870250 48 H 7.035101 7.438100 8.547830 6.985648 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822989 0.000000 19 C 1.381645 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310490 6.802337 4.494539 4.988319 22 C 6.648287 7.298991 1.365074 7.994779 8.557700 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900639 7.800653 1.474503 9.251729 9.167431 25 C 4.866883 4.342545 7.253165 5.534442 5.064556 26 C 9.114133 9.158353 2.509402 10.477513 10.520470 27 C 8.087833 7.571494 2.481297 9.393159 8.944847 28 C 10.304477 10.148408 3.777946 11.661775 11.525000 29 C 9.405532 8.737015 3.759524 10.694435 10.101104 30 C 10.439454 9.964185 4.269391 11.764704 11.339266 31 C 11.787769 11.184382 5.703650 13.099174 12.550647 32 H 2.731917 3.837787 4.309580 3.952575 4.797540 33 H 4.128813 4.489837 3.605669 5.458304 5.741873 34 H 2.887872 4.129998 4.747978 4.162404 5.119907 35 H 4.569596 3.850068 4.088662 5.593001 5.005578 36 H 3.391544 3.002029 5.344936 4.173269 3.848721 37 H 4.554643 4.627863 4.298088 5.514636 5.573660 38 H 4.021841 2.914374 4.930284 5.079690 4.232789 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630478 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669590 4.803012 7.064694 4.354994 5.361140 43 H 7.567515 8.338516 2.208185 8.902138 9.583407 44 H 5.752683 4.892439 7.967908 6.315092 5.520067 45 H 9.242159 9.552515 2.738804 10.605489 10.886770 46 H 7.318901 6.606601 2.665639 8.581657 7.970618 47 H 11.238937 11.180433 4.653034 12.603900 12.554988 48 H 9.739602 8.814014 4.626658 10.975837 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046460 8.836925 0.000000 24 C 7.780549 2.537805 9.793667 0.000000 25 C 2.088642 7.682493 5.596322 7.929395 0.000000 26 C 8.848197 3.028591 11.093496 1.398905 9.072965 27 C 7.897253 3.766958 9.746097 1.398316 7.686023 28 C 9.869618 4.409652 12.195003 2.419412 9.880146 29 C 9.024098 4.948629 10.978605 2.418901 8.619053 30 C 9.952738 5.211615 12.147115 2.795073 9.676956 31 C 11.175496 6.622377 13.421371 4.229350 10.747310 32 H 4.942141 4.218151 4.817566 5.690650 6.035911 33 H 3.202002 3.834558 6.119974 4.612894 3.872318 34 H 2.647508 4.584996 5.105704 6.003165 4.137294 35 H 6.396329 4.855756 5.746908 4.889897 6.521386 36 H 6.154746 5.777784 4.339026 6.393326 6.578677 37 H 7.004296 4.627607 5.941662 5.361504 7.592478 38 H 3.701546 5.678120 5.130480 5.604616 3.168741 39 H 4.705656 7.289019 3.369156 7.430910 4.301062 40 H 4.995252 8.488579 2.159434 9.961154 6.273243 41 H 5.779847 9.434881 2.139224 9.848309 5.540068 42 H 1.080634 6.926506 5.144342 8.160150 3.147575 43 H 7.610350 1.079206 9.807584 2.942074 8.491252 44 H 3.132766 8.509970 6.183722 8.503913 1.080562 45 H 9.030788 2.733193 11.337999 2.159269 9.483289 46 H 7.265244 4.026333 8.837785 2.141366 6.942188 47 H 10.738947 5.071797 13.186821 3.402283 10.810995 48 H 9.324100 5.888748 11.129053 3.401798 8.685277 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512899 8.385549 33 H 5.714938 4.877289 6.800933 6.111628 6.975194 34 H 7.044305 6.433092 8.253258 7.736708 8.562659 35 H 6.212261 4.690059 7.152703 5.873108 7.010990 36 H 7.674943 6.365803 8.732601 7.602618 8.704867 37 H 6.501438 5.569656 7.601682 6.818328 7.743705 38 H 6.939702 5.223856 7.781761 6.292959 7.503842 39 H 8.818115 7.022841 9.700393 8.095761 9.382645 40 H 11.127631 10.211751 12.360980 11.540422 12.554158 41 H 11.225875 9.498062 12.158840 10.577503 11.867481 42 H 9.157754 8.441570 10.260384 9.624789 10.476449 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647182 8.110133 10.342905 8.920672 10.012864 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292644 3.274575 0.000000 34 H 9.925570 2.612025 1.778364 0.000000 35 H 8.257577 3.057097 4.236964 4.729414 0.000000 36 H 9.988262 2.501875 4.715128 4.538870 1.774128 37 H 9.058881 2.479464 4.852996 4.875061 1.772712 38 H 8.669465 4.038251 2.590201 3.468254 3.464099 39 H 10.533633 4.296511 4.529728 4.590445 3.534864 40 H 13.915564 4.479598 6.133072 4.638601 6.465425 41 H 13.016412 5.775434 6.598262 6.122234 5.566818 42 H 11.746208 4.901632 3.585896 2.547582 6.828766 43 H 6.629023 5.152921 4.678666 5.370249 5.910137 44 H 10.984978 6.968267 4.767687 5.189341 7.121371 45 H 4.580975 6.840428 5.933999 7.074759 6.670538 46 H 4.598004 5.564139 4.373668 5.917291 3.842598 47 H 2.671442 8.952586 7.697056 9.098695 8.168303 48 H 2.673004 8.039923 6.590160 8.252943 6.095012 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136759 4.686482 2.431167 0.000000 40 H 4.982721 6.165455 6.055314 4.945805 0.000000 41 H 4.509612 6.275368 4.785729 2.500557 4.291370 42 H 6.422505 7.178465 4.529588 5.371305 4.634885 43 H 6.812820 5.587287 6.673638 8.349919 9.327425 44 H 7.261957 8.341005 3.693478 4.687899 7.088104 45 H 7.980194 6.702396 7.475561 9.323997 11.166252 46 H 5.540231 4.967445 4.298777 6.001550 9.453450 47 H 9.715431 8.510005 8.816632 10.758849 13.264936 48 H 7.851173 7.238125 6.366044 8.066132 11.880371 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479562 7.592988 0.000000 44 H 5.807356 4.162743 9.320946 0.000000 45 H 11.662260 9.216670 2.261769 10.139941 0.000000 46 H 8.478410 7.876720 4.774553 7.340756 4.286962 47 H 13.210007 11.081633 4.705397 11.281213 2.454513 48 H 10.520690 10.016898 6.327698 8.865522 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417913112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2791 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 768. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000259 -0.000001335 -0.000000976 2 9 0.000000169 -0.000001124 -0.000000316 3 9 -0.000000071 0.000000372 0.000000004 4 8 -0.000000106 0.000000667 0.000000238 5 7 -0.000000011 -0.000000443 0.000001266 6 7 0.000000095 -0.000000088 -0.000000623 7 7 -0.000000157 0.000000144 0.000001778 8 7 -0.000000289 -0.000000531 0.000002259 9 7 -0.000000227 0.000001259 -0.000000072 10 6 -0.000000014 0.000000028 0.000000087 11 6 0.000000138 -0.000000238 -0.000000718 12 6 0.000000011 -0.000000551 0.000000592 13 6 -0.000000030 0.000000119 -0.000000024 14 6 0.000000058 0.000000453 -0.000001278 15 6 0.000000149 -0.000000454 -0.000000717 16 6 0.000000081 -0.000000492 0.000000011 17 6 -0.000000121 0.000000800 0.000000188 18 6 0.000000072 -0.000000461 -0.000000764 19 6 0.000000107 -0.000000401 -0.000000091 20 6 -0.000000163 0.000000882 0.000000178 21 6 0.000000041 -0.000001041 0.000001762 22 6 0.000000275 -0.000001148 -0.000000857 23 6 -0.000000030 0.000000314 -0.000000042 24 6 0.000000055 -0.000000059 -0.000000566 25 6 -0.000000137 0.000000057 0.000002307 26 6 0.000000102 -0.000000443 -0.000000678 27 6 -0.000000099 0.000000637 -0.000000278 28 6 0.000000060 -0.000000140 -0.000000431 29 6 -0.000000249 0.000000997 -0.000000251 30 6 -0.000000126 0.000000612 -0.000000318 31 6 0.000000095 0.000001125 -0.000000267 32 1 0.000000183 -0.000000635 -0.000000936 33 1 0.000000012 -0.000000645 0.000000637 34 1 0.000000131 -0.000001163 0.000000409 35 1 -0.000000036 0.000000904 -0.000001090 36 1 0.000000023 0.000000652 -0.000001275 37 1 0.000000117 0.000000311 -0.000001818 38 1 -0.000000167 0.000000682 0.000000792 39 1 -0.000000211 0.000001237 0.000000299 40 1 0.000000135 -0.000000860 -0.000000240 41 1 -0.000000229 0.000001414 0.000000281 42 1 0.000000030 -0.000001427 0.000001578 43 1 0.000000322 -0.000001594 -0.000000939 44 1 -0.000000317 0.000000490 0.000002708 45 1 0.000000229 -0.000000986 -0.000000921 46 1 -0.000000091 0.000000906 -0.000000206 47 1 0.000000144 -0.000000353 -0.000000674 48 1 -0.000000211 0.000001552 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000740 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 0.000000055 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 20 56 DE= 2.05D-11 DEPred=-1.04D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00132 0.00279 0.00339 0.00466 Eigenvalues --- 0.00594 0.01004 0.01160 0.01524 0.01634 Eigenvalues --- 0.01844 0.01866 0.01958 0.02106 0.02120 Eigenvalues --- 0.02173 0.02180 0.02203 0.02209 0.02228 Eigenvalues --- 0.02228 0.02237 0.02245 0.02264 0.02278 Eigenvalues --- 0.02303 0.02311 0.02343 0.02440 0.02478 Eigenvalues --- 0.02543 0.02709 0.02910 0.03441 0.03942 Eigenvalues --- 0.04844 0.04956 0.05276 0.05474 0.05598 Eigenvalues --- 0.05694 0.05901 0.06090 0.06600 0.06875 Eigenvalues --- 0.07427 0.08267 0.08336 0.09424 0.12331 Eigenvalues --- 0.14122 0.14510 0.15226 0.15964 0.15988 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16046 0.16105 0.16170 0.16684 0.17011 Eigenvalues --- 0.17969 0.19097 0.21182 0.21895 0.22248 Eigenvalues --- 0.22641 0.22941 0.23168 0.23876 0.24156 Eigenvalues --- 0.24278 0.24615 0.24692 0.24981 0.25080 Eigenvalues --- 0.25101 0.25826 0.26251 0.26944 0.27466 Eigenvalues --- 0.28035 0.28846 0.29376 0.30825 0.31376 Eigenvalues --- 0.32008 0.32696 0.34005 0.34570 0.34641 Eigenvalues --- 0.34745 0.34765 0.34814 0.34992 0.35251 Eigenvalues --- 0.35489 0.35514 0.35543 0.35635 0.35683 Eigenvalues --- 0.35735 0.35762 0.35790 0.36009 0.36220 Eigenvalues --- 0.36384 0.40531 0.42144 0.42790 0.43013 Eigenvalues --- 0.43210 0.44040 0.44881 0.45823 0.46587 Eigenvalues --- 0.46803 0.47138 0.47860 0.47968 0.48269 Eigenvalues --- 0.48753 0.49370 0.50067 0.50911 0.52147 Eigenvalues --- 0.52967 0.53378 0.55471 0.56520 0.61613 Eigenvalues --- 0.64212 0.67044 1.30374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.86958394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60970 0.39030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 -0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 -0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 -0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 -0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 -0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 -0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 -0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 -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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.489364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756007 2.566278 2 9 0 -3.543395 -1.064405 1.751910 3 9 0 -7.013200 -1.084996 -1.384390 4 8 0 -0.862902 0.247638 -1.285206 5 7 0 -2.102893 2.038675 0.692656 6 7 0 1.537955 -1.033550 0.245865 7 7 0 -1.813345 2.731649 -0.432832 8 7 0 -3.461723 3.752053 0.709160 9 7 0 8.616669 1.011258 -1.643902 10 6 0 -1.550183 -0.226170 -0.152419 11 6 0 -0.892472 -1.580410 0.255448 12 6 0 -1.404861 0.801812 0.992806 13 6 0 -3.031912 -0.458056 -0.478804 14 6 0 -0.804396 -2.536377 -0.938006 15 6 0 0.471526 -1.408319 0.874426 16 6 0 -3.957971 -0.864492 0.476848 17 6 0 -3.518046 -0.274822 -1.772122 18 6 0 2.642590 -0.990266 1.071791 19 6 0 -5.295653 -1.082379 0.208378 20 6 0 -4.853702 -0.481095 -2.094488 21 6 0 -3.089200 2.662003 1.353798 22 6 0 2.397839 -1.348057 2.366205 23 6 0 -5.720250 -0.881246 -1.093571 24 6 0 3.937138 -0.570118 0.504533 25 6 0 -2.655647 3.746368 -0.377851 26 6 0 5.120676 -0.636201 1.247369 27 6 0 3.989606 -0.091590 -0.808306 28 6 0 6.324549 -0.230108 0.700021 29 6 0 5.189463 0.316143 -1.365575 30 6 0 6.364513 0.249883 -0.612554 31 6 0 7.610723 0.671190 -1.184055 32 1 0 -1.541905 -2.019575 1.017026 33 1 0 -0.345677 1.026720 1.126275 34 1 0 -1.811799 0.414555 1.925223 35 1 0 -0.142159 -2.124408 -1.698772 36 1 0 -1.790156 -2.697935 -1.378298 37 1 0 -0.409395 -3.502312 -0.615964 38 1 0 -1.040495 1.204259 -1.362670 39 1 0 -2.815903 0.030303 -2.537545 40 1 0 -5.977902 -1.396783 0.987532 41 1 0 -5.224050 -0.337070 -3.102037 42 1 0 -3.493274 2.294080 2.286068 43 1 0 3.083722 -1.388933 3.198419 44 1 0 -2.683416 4.505155 -1.146672 45 1 0 5.108752 -1.015474 2.262776 46 1 0 3.073008 -0.043871 -1.382738 47 1 0 7.237140 -0.285551 1.282053 48 1 0 5.221901 0.687652 -2.383308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416287 0.000000 3 F 8.729065 4.677216 0.000000 4 O 4.628530 4.258001 6.293800 0.000000 5 N 5.099197 3.581365 6.179203 2.942333 0.000000 6 N 2.557395 5.299929 8.705322 3.122457 4.784763 7 N 5.971767 4.709162 6.520026 2.792882 1.353061 8 N 7.173313 4.928719 6.355548 4.797113 2.186860 9 N 9.348713 12.794807 15.771951 9.517040 11.019260 10 C 3.870977 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087565 6.355927 2.390868 3.841100 12 C 3.691340 2.938084 6.376878 2.406277 1.451609 13 C 5.019699 2.367564 4.130835 2.419275 2.910164 14 C 3.908888 4.111504 6.391792 2.806191 5.027549 15 C 1.748212 4.124057 7.824826 3.030991 4.306094 16 C 5.219911 1.355589 3.584307 3.731101 3.451994 17 C 6.257883 3.611494 3.608715 2.749516 3.664704 18 C 2.536378 6.223703 9.963738 4.401854 5.642503 19 C 6.516376 2.335213 2.342410 4.863026 4.491015 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.971998 3.775037 6.077454 4.213063 1.341063 22 C 1.717333 5.979639 10.134289 5.148930 5.875994 23 C 7.477738 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599911 11.123985 5.187705 6.582034 25 C 7.105352 5.335496 6.583576 4.034642 2.089913 26 C 4.708383 8.689306 12.424110 6.557310 7.722863 27 C 4.970610 8.015434 11.062571 4.887673 6.626422 28 C 6.081071 9.958858 13.526683 7.471869 8.727498 29 C 6.287752 9.374830 12.282855 6.053287 7.770578 30 C 6.763470 10.270574 13.466285 7.258649 8.752160 31 C 8.193881 11.663899 14.730358 8.484807 9.987312 32 H 2.772098 2.336315 6.047752 3.301753 4.109662 33 H 3.316561 3.871644 7.430925 2.586451 2.073616 34 H 3.412137 2.283809 6.344821 3.351883 2.059544 35 H 4.371222 4.959760 6.956322 2.513387 5.186007 36 H 4.780923 3.942140 5.466424 3.089476 5.179008 37 H 3.808054 4.623005 7.074188 3.836103 5.939946 38 H 5.232212 4.594775 6.396434 0.976045 2.459533 39 H 6.472749 4.486319 4.493435 2.330193 3.869901 40 H 6.911918 2.573242 2.606735 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760501 5.457607 42 H 5.866581 3.401067 6.105759 4.884749 2.130107 43 H 2.453444 6.790904 11.092445 6.193311 6.702859 44 H 8.044850 6.337298 7.074838 4.632485 3.131079 45 H 4.439775 8.667355 12.658925 7.060049 7.987548 46 H 4.895008 7.392178 10.139800 3.947896 5.952664 47 H 6.782488 10.818841 14.519684 8.513859 9.642906 48 H 7.109291 9.848865 12.403137 6.198731 8.058500 6 7 8 9 10 6 N 0.000000 7 N 5.086115 0.000000 8 N 6.936384 2.250005 0.000000 9 N 7.606619 10.640095 12.606998 0.000000 10 C 3.216690 2.982714 4.496950 10.349910 0.000000 11 C 2.491210 4.462689 5.936504 10.037332 1.559778 12 C 3.547765 2.433840 3.607639 10.364707 1.545770 13 C 4.662620 3.414855 4.395567 11.798550 1.534867 14 C 3.024343 5.387511 7.022741 10.091604 2.551549 15 C 1.293372 4.906006 6.490547 8.862262 2.557185 16 C 5.503375 4.284760 4.648948 12.889437 2.569216 17 C 5.496461 3.706558 4.730291 12.203350 2.549174 18 C 1.379944 5.997658 7.738458 6.860809 4.434172 19 C 6.833885 5.204271 5.194788 14.190383 3.858991 20 C 6.829037 4.725103 5.264750 13.560274 3.840554 21 C 6.024549 2.196521 1.320054 12.195841 3.602611 22 C 2.309579 6.497129 7.943009 7.766671 4.815493 23 C 7.382332 5.362229 5.460609 14.471755 4.324852 24 C 2.457185 6.696893 8.571242 5.386514 5.537200 25 C 6.389283 1.319905 1.353287 11.668282 4.129640 26 C 3.741227 7.889622 9.654222 4.826546 6.828462 27 C 2.830046 6.464202 8.520482 4.829514 5.580105 28 C 4.874757 8.733882 10.565454 3.505536 7.920738 29 C 4.213303 7.466190 9.536930 3.508047 6.869403 30 C 5.067518 8.548030 10.515086 2.591444 7.942340 31 C 6.467559 9.675892 11.647963 1.157166 9.262383 32 H 3.324526 4.974927 6.090335 10.929919 2.141021 33 H 2.927098 2.737087 4.160669 9.380713 2.157690 34 H 4.017226 3.305957 3.916625 11.038463 2.189878 35 H 2.791840 5.289306 7.165922 9.303359 2.824367 36 H 4.060100 5.511336 6.982403 11.051274 2.769474 37 H 3.260324 6.392721 7.981133 10.143905 3.499912 38 H 3.774067 1.948029 4.079961 9.663186 1.941808 39 H 5.275911 3.568222 4.980924 11.509326 2.712315 40 H 7.561093 6.033650 5.737522 15.024135 4.719589 41 H 7.577483 5.307975 5.861053 13.982477 4.712732 42 H 6.367795 3.225841 2.147864 12.796133 4.009174 43 H 3.351606 7.358426 8.687289 7.734500 5.835512 44 H 7.101858 2.100456 2.148729 11.838348 4.965702 45 H 4.101079 8.320016 9.929556 5.628078 7.127243 46 H 2.447080 5.699322 7.841415 5.649219 4.787569 47 H 5.840710 9.693070 11.449722 3.485115 8.903836 48 H 4.842163 7.581356 9.713868 3.489397 7.188398 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902832 3.080927 0.000000 15 C 1.507727 2.901641 3.874056 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839537 4.480431 17 C 3.565002 3.642735 1.393762 3.629639 4.919930 18 C 3.675779 4.427148 5.906570 4.279189 2.219739 19 C 4.431507 4.393605 2.446737 4.857951 5.814655 20 C 4.735191 4.803305 2.435136 4.685991 6.167029 21 C 4.902047 2.535276 3.618906 6.123385 5.429189 22 C 3.916048 4.579158 6.194221 4.752286 2.437154 23 C 5.061237 5.080181 2.790016 5.189343 6.518351 24 C 4.940432 5.536926 7.038975 5.331907 3.584672 25 C 5.646629 3.480457 4.222434 6.573719 6.157776 26 C 6.167121 6.686950 8.335232 6.594923 4.727563 27 C 5.213717 5.756948 7.038791 5.382960 4.116097 28 C 7.355703 7.803484 9.433184 7.669672 5.972979 29 C 6.573779 7.020181 8.305225 6.651769 5.500028 30 C 7.534403 7.952670 9.424004 7.698208 6.299844 31 C 8.913260 9.275588 10.725589 9.009065 7.715558 32 H 1.092992 2.824817 2.626018 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143348 2.580827 34 H 2.759203 1.088562 2.833631 4.233313 3.104935 35 H 2.162840 4.171543 3.551862 1.089514 2.740573 36 H 2.173435 4.244857 2.714425 1.091641 3.442830 37 H 2.164816 4.701551 4.020436 1.092139 2.717000 38 H 3.224066 2.417229 2.740484 3.772060 3.757176 39 H 3.754303 3.879388 2.126869 3.632152 4.951603 40 H 5.141135 5.074107 3.422019 5.636625 6.450430 41 H 5.619712 5.714106 3.420740 5.390114 7.028472 42 H 5.089132 2.874171 3.928310 6.399846 5.605367 43 H 4.950541 5.459987 7.196490 5.791726 3.496410 44 H 6.496732 4.463947 5.020056 7.290914 7.000549 45 H 6.353205 6.880589 8.607984 6.893727 4.856513 46 H 4.557372 5.139037 6.185361 4.630835 3.704621 47 H 8.295853 8.714941 10.420355 8.640670 6.870248 48 H 7.035105 7.438088 8.547819 6.985665 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628513 6.822986 0.000000 19 C 1.381645 2.781082 7.985591 0.000000 20 C 2.749745 1.389405 8.153464 2.420755 0.000000 21 C 3.736304 4.310479 6.802354 4.494532 4.988307 22 C 6.648295 7.298991 1.365074 7.994787 8.557701 23 C 2.360535 2.382831 8.639316 1.384127 1.383062 24 C 7.900644 7.800649 1.474503 9.251732 9.167426 25 C 4.866887 4.342544 7.253170 5.534446 5.064556 26 C 9.114145 9.158353 2.509402 10.477523 10.520469 27 C 8.087829 7.571483 2.481297 9.393154 8.944835 28 C 10.304488 10.148407 3.777946 11.661783 11.524998 29 C 9.405529 8.737004 3.759523 10.694431 10.101092 30 C 10.439459 9.964179 4.269390 11.764706 11.339259 31 C 11.787773 11.184376 5.703649 13.099176 12.550639 32 H 2.731919 3.837791 4.309580 3.952578 4.797545 33 H 4.128814 4.489837 3.605682 5.458305 5.741873 34 H 2.887871 4.129997 4.747995 4.162403 5.119905 35 H 4.569588 3.850060 4.088658 5.592991 5.005567 36 H 3.391534 3.002029 5.344933 4.173256 3.848716 37 H 4.554638 4.627862 4.298081 5.514629 5.573657 38 H 4.021843 2.914376 4.930279 5.079692 4.232791 39 H 3.345376 1.082579 6.622991 3.863588 2.147196 40 H 2.150408 3.863338 8.630484 1.082310 3.406047 41 H 3.832695 2.164024 8.929252 3.394033 1.083077 42 H 3.669577 4.802996 7.064717 4.354979 5.361122 43 H 7.567524 8.338516 2.208185 8.902148 9.583409 44 H 5.752688 4.892441 7.967909 6.315099 5.520071 45 H 9.242175 9.552519 2.738802 10.605502 10.886772 46 H 7.318890 6.606584 2.665639 8.581645 7.970601 47 H 11.238952 11.180435 4.653033 12.603913 12.554988 48 H 9.739594 8.813999 4.626657 10.975827 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871182 0.000000 23 C 5.046450 8.836930 0.000000 24 C 7.780571 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596326 7.929405 0.000000 26 C 8.848250 3.028592 11.093499 1.398904 9.073006 27 C 7.897245 3.766955 9.746088 1.398316 7.686001 28 C 9.869671 4.409652 12.195005 2.419412 9.880187 29 C 9.024096 4.948627 10.978596 2.418901 8.619037 30 C 9.952766 5.211614 12.147111 2.795073 9.676971 31 C 11.175526 6.622376 13.421367 4.229350 10.747327 32 H 4.942136 4.218152 4.817570 5.690649 6.035910 33 H 3.202005 3.834563 6.119974 4.612913 3.872317 34 H 2.647508 4.585011 5.105703 6.003185 4.137294 35 H 6.396325 4.855754 5.746897 4.889891 6.521385 36 H 6.154738 5.777783 4.339016 6.393321 6.578678 37 H 7.004292 4.627603 5.941656 5.361494 7.592477 38 H 3.701542 5.678113 5.130483 5.604614 3.168738 39 H 4.705644 7.289016 3.369156 7.430902 4.301058 40 H 4.995247 8.488590 2.159434 9.961159 6.273249 41 H 5.779835 9.434880 2.139224 9.848301 5.540068 42 H 1.080634 6.926528 5.144325 8.160179 3.147575 43 H 7.610366 1.079206 9.807591 2.942073 8.491253 44 H 3.132766 8.509968 6.183729 8.503918 1.080562 45 H 9.030864 2.733196 11.338006 2.159268 9.483351 46 H 7.265204 4.026329 8.837771 2.141366 6.942132 47 H 10.739019 5.071799 13.186827 3.402283 10.811054 48 H 9.324078 5.888745 11.129040 3.401798 8.685238 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808580 6.135681 8.073648 7.512902 8.385548 33 H 5.714979 4.877285 6.800973 6.111630 6.975217 34 H 7.044344 6.433092 8.253295 7.736712 8.562681 35 H 6.212241 4.690071 7.152685 5.873117 7.010984 36 H 7.674925 6.365813 8.732584 7.602625 8.704862 37 H 6.501406 5.569670 7.601654 6.818337 7.743694 38 H 6.939713 5.223836 7.781772 6.292943 7.503842 39 H 8.818111 7.022826 9.700388 8.095746 9.382635 40 H 11.127643 10.211748 12.360992 11.540420 12.554162 41 H 11.225870 9.498049 12.158834 10.577488 11.867469 42 H 9.157815 8.441568 10.260445 9.624794 10.476484 43 H 2.919311 4.307849 4.252979 5.307680 5.288934 44 H 9.647219 8.110105 10.342942 8.920649 10.012874 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292667 3.274570 0.000000 34 H 9.925593 2.612021 1.778364 0.000000 35 H 8.257571 3.057097 4.236970 4.729416 0.000000 36 H 9.988256 2.501875 4.715130 4.538866 1.774128 37 H 9.058871 2.479465 4.852998 4.875061 1.772712 38 H 8.669466 4.038251 2.590200 3.468253 3.464101 39 H 10.533623 4.296516 4.529728 4.590443 3.534859 40 H 13.915569 4.479600 6.133072 4.638601 6.465414 41 H 13.016399 5.775439 6.598262 6.122233 5.566808 42 H 11.746245 4.901625 3.585901 2.547583 6.828760 43 H 6.629021 5.152922 4.678668 5.370263 5.910136 44 H 10.984990 6.968267 4.767685 5.189341 7.121370 45 H 4.580975 6.840421 5.934054 7.074812 6.670507 46 H 4.598004 5.564144 4.373639 5.917272 3.842631 47 H 2.671442 8.952581 7.697106 9.098743 8.168278 48 H 2.673004 8.039927 6.590149 8.252937 6.095032 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973582 4.807044 0.000000 39 H 3.136764 4.686483 2.431168 0.000000 40 H 4.982707 6.165447 6.055317 4.945805 0.000000 41 H 4.509610 6.275366 4.785732 2.500557 4.291370 42 H 6.422491 7.178458 4.529583 5.371290 4.634872 43 H 6.812819 5.587285 6.673630 8.349915 9.327439 44 H 7.261960 8.341005 3.693476 4.687898 7.088113 45 H 7.980165 6.702347 7.475581 9.323996 11.166269 46 H 5.540257 4.967483 4.298737 6.001530 9.453440 47 H 9.715407 8.509965 8.816651 10.758846 13.264951 48 H 7.851190 7.238149 6.366018 8.066114 11.880363 41 42 43 44 45 41 H 0.000000 42 H 6.241010 0.000000 43 H 10.479562 7.593013 0.000000 44 H 5.807359 4.162743 9.320942 0.000000 45 H 11.662258 9.216754 2.261780 10.139999 0.000000 46 H 8.478392 7.876688 4.774547 7.340694 4.286961 47 H 13.210002 11.081712 4.705400 11.281268 2.454514 48 H 10.520671 10.016884 6.327692 8.865475 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8415515774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000273 -0.000001385 -0.000000942 2 9 0.000000199 -0.000001142 -0.000000243 3 9 -0.000000026 0.000000407 0.000000028 4 8 -0.000000181 0.000000633 0.000000277 5 7 -0.000000143 -0.000000467 0.000001307 6 7 0.000000100 -0.000000048 -0.000000627 7 7 -0.000000124 0.000000133 0.000001656 8 7 -0.000000051 -0.000000586 0.000002515 9 7 -0.000000200 0.000001336 -0.000000058 10 6 0.000000043 -0.000000008 -0.000000033 11 6 0.000000069 -0.000000161 -0.000000753 12 6 0.000000044 -0.000000641 0.000000605 13 6 -0.000000019 0.000000111 0.000000024 14 6 0.000000049 0.000000467 -0.000001284 15 6 0.000000146 -0.000000488 -0.000000746 16 6 0.000000050 -0.000000470 -0.000000120 17 6 -0.000000099 0.000000767 0.000000209 18 6 0.000000125 -0.000000448 -0.000000745 19 6 0.000000093 -0.000000375 -0.000000119 20 6 -0.000000154 0.000000883 0.000000186 21 6 -0.000000068 -0.000000858 0.000001760 22 6 0.000000262 -0.000001192 -0.000000860 23 6 -0.000000090 0.000000297 -0.000000001 24 6 0.000000075 -0.000000087 -0.000000570 25 6 -0.000000267 0.000000008 0.000002213 26 6 0.000000105 -0.000000452 -0.000000715 27 6 -0.000000070 0.000000621 -0.000000283 28 6 0.000000053 -0.000000066 -0.000000554 29 6 -0.000000120 0.000000988 -0.000000182 30 6 -0.000000093 0.000000655 -0.000000311 31 6 -0.000000082 0.000001004 -0.000000213 32 1 0.000000169 -0.000000649 -0.000000921 33 1 0.000000046 -0.000000631 0.000000647 34 1 0.000000120 -0.000001155 0.000000422 35 1 -0.000000034 0.000000906 -0.000001076 36 1 0.000000027 0.000000655 -0.000001269 37 1 0.000000124 0.000000305 -0.000001819 38 1 -0.000000150 0.000000681 0.000000787 39 1 -0.000000195 0.000001224 0.000000287 40 1 0.000000139 -0.000000839 -0.000000248 41 1 -0.000000232 0.000001422 0.000000274 42 1 0.000000083 -0.000001411 0.000001533 43 1 0.000000309 -0.000001585 -0.000000944 44 1 -0.000000319 0.000000499 0.000002692 45 1 0.000000225 -0.000000963 -0.000000906 46 1 -0.000000115 0.000000879 -0.000000220 47 1 0.000000120 -0.000000321 -0.000000672 48 1 -0.000000217 0.000001544 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000739 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 0.000000032 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 20 57 DE= 4.55D-13 DEPred=-1.49D-11 R=-3.05D-02 Trust test=-3.05D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00210 0.00300 0.00339 0.00536 Eigenvalues --- 0.00583 0.00996 0.01184 0.01524 0.01633 Eigenvalues --- 0.01839 0.01856 0.01956 0.02099 0.02121 Eigenvalues --- 0.02172 0.02184 0.02205 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02241 0.02264 0.02277 Eigenvalues --- 0.02303 0.02309 0.02341 0.02444 0.02483 Eigenvalues --- 0.02542 0.02708 0.02921 0.03467 0.03950 Eigenvalues --- 0.04800 0.04949 0.05271 0.05469 0.05599 Eigenvalues --- 0.05691 0.05882 0.06069 0.06595 0.06881 Eigenvalues --- 0.07442 0.08288 0.08331 0.09455 0.12344 Eigenvalues --- 0.13936 0.14459 0.15069 0.15954 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16040 0.16078 0.16162 0.16660 0.16932 Eigenvalues --- 0.17952 0.19046 0.20941 0.21896 0.22278 Eigenvalues --- 0.22591 0.22875 0.23140 0.23850 0.24124 Eigenvalues --- 0.24339 0.24637 0.24689 0.24993 0.25061 Eigenvalues --- 0.25142 0.25830 0.26279 0.26944 0.27429 Eigenvalues --- 0.27733 0.28883 0.29460 0.30805 0.31394 Eigenvalues --- 0.32071 0.32615 0.33951 0.34566 0.34643 Eigenvalues --- 0.34701 0.34770 0.34834 0.34992 0.35229 Eigenvalues --- 0.35491 0.35513 0.35538 0.35634 0.35681 Eigenvalues --- 0.35736 0.35761 0.35775 0.36012 0.36215 Eigenvalues --- 0.36385 0.40393 0.42134 0.42654 0.42941 Eigenvalues --- 0.43261 0.43668 0.44905 0.45874 0.46537 Eigenvalues --- 0.46829 0.47141 0.47802 0.47977 0.48269 Eigenvalues --- 0.48762 0.49430 0.49852 0.51051 0.52110 Eigenvalues --- 0.52808 0.53438 0.55521 0.56544 0.61645 Eigenvalues --- 0.63828 0.66874 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.37939355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04590571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 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0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000025 0.000004 NO Predicted change in Energy=-7.915074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756045 2.566264 2 9 0 -3.543386 -1.064400 1.751915 3 9 0 -7.013214 -1.084971 -1.384359 4 8 0 -0.862906 0.247618 -1.285224 5 7 0 -2.102869 2.038669 0.692642 6 7 0 1.537950 -1.033561 0.245860 7 7 0 -1.813329 2.731635 -0.432853 8 7 0 -3.461675 3.752067 0.709161 9 7 0 8.616653 1.011315 -1.643874 10 6 0 -1.550182 -0.226182 -0.152430 11 6 0 -0.892477 -1.580426 0.255436 12 6 0 -1.404845 0.801801 0.992791 13 6 0 -3.031914 -0.458060 -0.478804 14 6 0 -0.804405 -2.536392 -0.938018 15 6 0 0.471521 -1.408341 0.874415 16 6 0 -3.957970 -0.864486 0.476856 17 6 0 -3.518056 -0.274826 -1.772119 18 6 0 2.642584 -0.990281 1.071787 19 6 0 -5.295655 -1.082364 0.208396 20 6 0 -4.853716 -0.481089 -2.094475 21 6 0 -3.089157 2.662014 1.353798 22 6 0 2.397833 -1.348087 2.366197 23 6 0 -5.720260 -0.881231 -1.093550 24 6 0 3.937130 -0.570120 0.504536 25 6 0 -2.655617 3.746365 -0.377864 26 6 0 5.120663 -0.636180 1.247381 27 6 0 3.989601 -0.091600 -0.808306 28 6 0 6.324535 -0.230073 0.700039 29 6 0 5.189456 0.316147 -1.365569 30 6 0 6.364501 0.249910 -0.612539 31 6 0 7.610709 0.671233 -1.184033 32 1 0 -1.541912 -2.019588 1.017014 33 1 0 -0.345659 1.026702 1.126253 34 1 0 -1.811781 0.414550 1.925211 35 1 0 -0.142163 -2.124427 -1.698782 36 1 0 -1.790165 -2.697943 -1.378312 37 1 0 -0.409411 -3.502330 -0.615976 38 1 0 -1.040494 1.204240 -1.362690 39 1 0 -2.815917 0.030292 -2.537548 40 1 0 -5.977902 -1.396761 0.987556 41 1 0 -5.224071 -0.337064 -3.102021 42 1 0 -3.493222 2.294100 2.286075 43 1 0 3.083715 -1.388969 3.198411 44 1 0 -2.683388 4.505150 -1.146687 45 1 0 5.108738 -1.015444 2.262791 46 1 0 3.073006 -0.043897 -1.382745 47 1 0 7.237122 -0.285497 1.282078 48 1 0 5.221896 0.687650 -2.383305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677215 0.000000 4 O 4.628540 4.258001 6.293799 0.000000 5 N 5.099205 3.581367 6.179203 2.942334 0.000000 6 N 2.557396 5.299918 8.705324 3.122459 4.784745 7 N 5.971780 4.709161 6.520020 2.792880 1.353061 8 N 7.173318 4.928729 6.355564 4.797117 2.186860 9 N 9.348713 12.794785 15.771954 9.517033 11.019207 10 C 3.870982 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691348 2.938084 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111510 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030996 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451996 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223688 9.963737 4.401858 5.642484 19 C 6.516367 2.335213 2.342410 4.863025 4.491016 20 C 7.393016 4.105111 2.352099 4.136722 4.656647 21 C 5.972001 3.775048 6.077469 4.213067 1.341063 22 C 1.717333 5.979623 10.134283 5.148939 5.875987 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599894 11.123985 5.187705 6.582003 25 C 7.105362 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689285 12.424108 6.557308 7.722822 27 C 4.970610 8.015421 11.062575 4.887673 6.626393 28 C 6.081071 9.958836 13.526682 7.471865 8.727450 29 C 6.287752 9.374815 12.282860 6.053284 7.770542 30 C 6.763470 10.270554 13.466286 7.258645 8.752115 31 C 8.193881 11.663878 14.730360 8.484801 9.987262 32 H 2.772096 2.336313 6.047747 3.301753 4.109665 33 H 3.316574 3.871643 7.430924 2.586452 2.073617 34 H 3.412140 2.283808 6.344819 3.351883 2.059544 35 H 4.371217 4.959767 6.956341 2.513384 5.186006 36 H 4.780919 3.942152 5.466439 3.089466 5.179008 37 H 3.808046 4.623009 7.074197 3.836100 5.939946 38 H 5.232225 4.594775 6.396432 0.976045 2.459533 39 H 6.472753 4.486319 4.493435 2.330192 3.869902 40 H 6.911907 2.573242 2.606734 5.833754 5.187006 41 H 8.350652 5.187911 2.590514 4.760500 5.457607 42 H 5.866579 3.401084 6.105781 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193320 6.702853 44 H 8.044862 6.337300 7.074838 4.632485 3.131080 45 H 4.439775 8.667332 12.658920 7.060048 7.987506 46 H 4.895008 7.392169 10.139807 3.947898 5.952647 47 H 6.782489 10.818816 14.519681 8.513854 9.642854 48 H 7.109292 9.848852 12.403145 6.198728 8.058467 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640047 12.606923 0.000000 10 C 3.216684 2.982712 4.496956 10.349896 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547746 2.433840 3.607640 10.364667 1.545770 13 C 4.662617 3.414852 4.395579 11.798541 1.534867 14 C 3.024350 5.387507 7.022749 10.091620 2.551549 15 C 1.293372 4.906006 6.490543 8.862262 2.557185 16 C 5.503370 4.284757 4.648960 12.889425 2.569216 17 C 5.496464 3.706553 4.730305 12.203351 2.549174 18 C 1.379944 5.997647 7.738433 6.860809 4.434168 19 C 6.833882 5.204266 5.194802 14.190374 3.858991 20 C 6.829040 4.725097 5.264766 13.560279 3.840554 21 C 6.024527 2.196521 1.320054 12.195772 3.602616 22 C 2.309579 6.497130 7.942995 7.766671 4.815493 23 C 7.382333 5.362223 5.460625 14.471754 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537192 25 C 6.389267 1.319905 1.353287 11.668220 4.129642 26 C 3.741229 7.889589 9.654166 4.826546 6.828452 27 C 2.830044 6.464180 8.520446 4.829514 5.580097 28 C 4.874758 8.733842 10.565388 3.505536 7.920725 29 C 4.213302 7.466160 9.536882 3.508047 6.869393 30 C 5.067518 8.547991 10.515024 2.591444 7.942328 31 C 6.467559 9.675847 11.647893 1.157166 9.262370 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927073 2.737090 4.160666 9.380665 2.157690 34 H 4.017206 3.305957 3.916624 11.038421 2.189877 35 H 2.791846 5.289302 7.165929 9.303373 2.824369 36 H 4.060104 5.511329 6.982414 11.051288 2.769472 37 H 3.260337 6.392718 7.981139 10.143934 3.499911 38 H 3.774064 1.948027 4.079964 9.663166 1.941808 39 H 5.275917 3.568218 4.980937 11.509332 2.712315 40 H 7.561088 6.033646 5.737536 15.024123 4.719589 41 H 7.577489 5.307969 5.861070 13.982488 4.712732 42 H 6.367770 3.225841 2.147864 12.796059 4.009181 43 H 3.351606 7.358430 8.687275 7.734501 5.835513 44 H 7.101845 2.100456 2.148729 11.838286 4.965703 45 H 4.101081 8.319983 9.929497 5.628077 7.127233 46 H 2.447077 5.699311 7.841395 5.649220 4.787565 47 H 5.840711 9.693025 11.449647 3.485115 8.903822 48 H 4.842162 7.581327 9.713825 3.489397 7.188389 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427130 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579150 6.194218 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518351 24 C 4.940432 5.536900 7.038970 5.331917 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686917 8.335224 6.594938 4.727564 27 C 5.213716 5.756923 7.038789 5.382966 4.116096 28 C 7.355704 7.803447 9.433175 7.669688 5.972980 29 C 6.573778 7.020151 8.305220 6.651778 5.500027 30 C 7.534403 7.952635 9.423997 7.698222 6.299844 31 C 8.913260 9.275550 10.725581 9.009080 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580821 34 H 2.759202 1.088562 2.833630 4.233313 3.104927 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879387 2.126868 3.632154 4.951607 40 H 5.141136 5.074106 3.422019 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928326 6.399857 5.605358 43 H 4.950541 5.459982 7.196487 5.791726 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353209 6.880555 8.607976 6.893745 4.856515 46 H 4.557369 5.139020 6.185362 4.630835 3.704619 47 H 8.295855 8.714901 10.420345 8.640689 6.870249 48 H 7.035103 7.438060 8.547816 6.985671 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310491 6.802327 4.494546 4.988322 22 C 6.648286 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866890 4.342548 7.253154 5.534450 5.064560 26 C 9.114132 9.158353 2.509402 10.477512 10.520471 27 C 8.087823 7.571488 2.481297 9.393151 8.944842 28 C 10.304474 10.148408 3.777946 11.661772 11.525000 29 C 9.405521 8.737008 3.759523 10.694426 10.101099 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787761 11.184377 5.703650 13.099168 12.550644 32 H 2.731916 3.837786 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605660 5.458304 5.741873 34 H 2.887870 4.129995 4.747973 4.162401 5.119904 35 H 4.569599 3.850073 4.088662 5.593005 5.005584 36 H 3.391546 3.002031 5.344937 4.173272 3.848724 37 H 4.554643 4.627865 4.298093 5.514636 5.573662 38 H 4.021843 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669596 4.803013 7.064685 4.355000 5.361142 43 H 7.567513 8.338517 2.208185 8.902136 9.583407 44 H 5.752690 4.892443 7.967896 6.315101 5.520073 45 H 9.242161 9.552518 2.738803 10.605490 10.886772 46 H 7.318887 6.606591 2.665639 8.581645 7.970610 47 H 11.238936 11.180434 4.653034 12.603900 12.554989 48 H 9.739588 8.814004 4.626657 10.975825 10.147282 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046464 8.836925 0.000000 24 C 7.780530 2.537805 9.793664 0.000000 25 C 2.088642 7.682491 5.596329 7.929375 0.000000 26 C 8.848195 3.028592 11.093495 1.398905 9.072963 27 C 7.897209 3.766956 9.746091 1.398316 7.685973 28 C 9.869608 4.409652 12.195002 2.419412 9.880135 29 C 9.024050 4.948628 10.978598 2.418901 8.618998 30 C 9.952707 5.211614 12.147111 2.795073 9.676921 31 C 11.175461 6.622376 13.421367 4.229350 10.747269 32 H 4.942144 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834557 6.119974 4.612879 3.872317 34 H 2.647508 4.584998 5.105701 6.003155 4.137294 35 H 6.396330 4.855753 5.746913 4.889899 6.521387 36 H 6.154749 5.777783 4.339030 6.393329 6.578678 37 H 7.004298 4.627606 5.941663 5.361513 7.592478 38 H 3.701544 5.678121 5.130481 5.604608 3.168739 39 H 4.705656 7.289021 3.369156 7.430909 4.301062 40 H 4.995261 8.488577 2.159433 9.961150 6.273252 41 H 5.779849 9.434882 2.139224 9.848308 5.540071 42 H 1.080634 6.926505 5.144347 8.160133 3.147575 43 H 7.610349 1.079206 9.807584 2.942074 8.491250 44 H 3.132766 8.509967 6.183730 8.503891 1.080562 45 H 9.030806 2.733195 11.338000 2.159269 9.483306 46 H 7.265183 4.026330 8.837777 2.141366 6.942118 47 H 10.738948 5.071798 13.186822 3.402283 10.810995 48 H 9.324036 5.888746 11.129045 3.401798 8.685202 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073650 7.512901 8.385549 33 H 5.714939 4.877253 6.800928 6.111592 6.975173 34 H 7.044307 6.433066 8.253255 7.736681 8.562643 35 H 6.212254 4.690076 7.152699 5.873125 7.010997 36 H 7.674938 6.365817 8.732599 7.602632 8.704873 37 H 6.501433 5.569684 7.601683 6.818356 7.743720 38 H 6.939703 5.223830 7.781758 6.292932 7.503827 39 H 8.818117 7.022835 9.700393 8.095755 9.382642 40 H 11.127629 10.211742 12.360978 11.540413 12.554152 41 H 11.225876 9.498060 12.158841 10.577500 11.867479 42 H 9.157753 8.441528 10.260376 9.624744 10.476420 43 H 2.919310 4.307851 4.252978 5.307682 5.288934 44 H 9.647178 8.110080 10.342892 8.920612 10.012825 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292621 3.274574 0.000000 34 H 9.925553 2.612026 1.778364 0.000000 35 H 8.257585 3.057096 4.236962 4.729414 0.000000 36 H 9.988269 2.501875 4.715126 4.538870 1.774128 37 H 9.058899 2.479463 4.852994 4.875061 1.772712 38 H 8.669448 4.038251 2.590202 3.468253 3.464099 39 H 10.533629 4.296511 4.529729 4.590442 3.534870 40 H 13.915557 4.479596 6.133072 4.638600 6.465428 41 H 13.016410 5.775433 6.598262 6.122231 5.566825 42 H 11.746175 4.901636 3.585895 2.547582 6.828768 43 H 6.629022 5.152921 4.678665 5.370251 5.910134 44 H 10.984933 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840425 5.934014 7.074774 6.670523 46 H 4.598004 5.564142 4.373616 5.917253 3.842629 47 H 2.671442 8.952585 7.697059 9.098699 8.168295 48 H 2.673004 8.039926 6.590115 8.252908 6.095037 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807042 0.000000 39 H 3.136759 4.686484 2.431167 0.000000 40 H 4.982725 6.165454 6.055316 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422510 7.178468 4.529587 5.371305 4.634894 43 H 6.812819 5.587286 6.673640 8.349921 9.327424 44 H 7.261958 8.341005 3.693476 4.687900 7.088114 45 H 7.980181 6.702378 7.475571 9.324000 11.166253 46 H 5.540254 4.967487 4.298736 6.001541 9.453439 47 H 9.715425 8.509999 8.816634 10.758850 13.264935 48 H 7.851194 7.238163 6.366007 8.066123 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479564 7.592987 0.000000 44 H 5.807360 4.162743 9.320944 0.000000 45 H 11.662262 9.216688 2.261775 10.139957 0.000000 46 H 8.478405 7.876663 4.774549 7.340683 4.286961 47 H 13.210008 11.081634 4.705399 11.281211 2.454514 48 H 10.520685 10.016839 6.327694 8.865441 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421588668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000327 -0.000001278 -0.000001075 2 9 0.000000200 -0.000001148 -0.000000185 3 9 -0.000000161 0.000000372 -0.000000033 4 8 -0.000000080 0.000000668 0.000000250 5 7 -0.000000067 -0.000000371 0.000001343 6 7 -0.000000067 -0.000000153 -0.000000654 7 7 -0.000000227 0.000000026 0.000001917 8 7 -0.000000367 -0.000000559 0.000002281 9 7 -0.000000184 0.000001271 -0.000000086 10 6 -0.000000088 -0.000000026 0.000000231 11 6 0.000000149 -0.000000204 -0.000000782 12 6 0.000000020 -0.000000538 0.000000537 13 6 -0.000000070 0.000000057 0.000000067 14 6 0.000000012 0.000000484 -0.000001226 15 6 -0.000000016 -0.000000446 -0.000000718 16 6 0.000000144 -0.000000407 -0.000000354 17 6 -0.000000080 0.000000798 0.000000273 18 6 0.000000298 -0.000000429 -0.000000472 19 6 -0.000000016 -0.000000399 -0.000000183 20 6 -0.000000183 0.000000876 0.000000132 21 6 0.000000213 -0.000001112 0.000001636 22 6 0.000000212 -0.000001191 -0.000000879 23 6 0.000000120 0.000000290 0.000000195 24 6 0.000000036 -0.000000098 -0.000000621 25 6 -0.000000047 0.000000136 0.000002241 26 6 0.000000211 -0.000000381 -0.000000719 27 6 -0.000000014 0.000000667 -0.000000365 28 6 0.000000063 -0.000000042 -0.000000778 29 6 -0.000000005 0.000001000 -0.000000085 30 6 -0.000000027 0.000000618 -0.000000287 31 6 -0.000000270 0.000001020 -0.000000122 32 1 0.000000224 -0.000000649 -0.000000934 33 1 -0.000000015 -0.000000644 0.000000622 34 1 0.000000151 -0.000001106 0.000000381 35 1 -0.000000028 0.000000902 -0.000001108 36 1 0.000000023 0.000000642 -0.000001293 37 1 0.000000136 0.000000281 -0.000001842 38 1 -0.000000150 0.000000692 0.000000757 39 1 -0.000000222 0.000001245 0.000000279 40 1 0.000000175 -0.000000848 -0.000000242 41 1 -0.000000228 0.000001416 0.000000267 42 1 0.000000009 -0.000001407 0.000001586 43 1 0.000000332 -0.000001602 -0.000000965 44 1 -0.000000353 0.000000507 0.000002724 45 1 0.000000218 -0.000001036 -0.000000852 46 1 -0.000000135 0.000000937 -0.000000215 47 1 0.000000073 -0.000000389 -0.000000685 48 1 -0.000000241 0.000001557 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002724 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000074 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 20 58 DE= 7.28D-12 DEPred=-7.92D-12 R=-9.19D-01 Trust test=-9.19D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00126 0.00283 0.00341 0.00512 Eigenvalues --- 0.00598 0.01001 0.01207 0.01526 0.01627 Eigenvalues --- 0.01841 0.01868 0.01944 0.02103 0.02120 Eigenvalues --- 0.02172 0.02180 0.02203 0.02209 0.02228 Eigenvalues --- 0.02228 0.02237 0.02243 0.02265 0.02279 Eigenvalues --- 0.02303 0.02310 0.02344 0.02444 0.02481 Eigenvalues --- 0.02542 0.02701 0.02919 0.03472 0.03950 Eigenvalues --- 0.04792 0.04953 0.05207 0.05472 0.05602 Eigenvalues --- 0.05692 0.05892 0.06079 0.06603 0.06861 Eigenvalues --- 0.07447 0.08299 0.08344 0.09459 0.12344 Eigenvalues --- 0.14336 0.14635 0.15185 0.15948 0.15987 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16008 Eigenvalues --- 0.16043 0.16102 0.16168 0.16695 0.17011 Eigenvalues --- 0.17971 0.18971 0.21082 0.21890 0.22259 Eigenvalues --- 0.22658 0.22921 0.23167 0.23847 0.24203 Eigenvalues --- 0.24269 0.24620 0.24657 0.24986 0.25040 Eigenvalues --- 0.25150 0.25829 0.26268 0.26961 0.27553 Eigenvalues --- 0.27916 0.28902 0.29442 0.30832 0.31388 Eigenvalues --- 0.32065 0.32711 0.33858 0.34568 0.34652 Eigenvalues --- 0.34760 0.34801 0.34828 0.35019 0.35250 Eigenvalues --- 0.35505 0.35512 0.35543 0.35635 0.35688 Eigenvalues --- 0.35735 0.35768 0.35786 0.36027 0.36218 Eigenvalues --- 0.36346 0.40781 0.42172 0.42778 0.42986 Eigenvalues --- 0.43265 0.44403 0.44995 0.45832 0.46512 Eigenvalues --- 0.46913 0.47191 0.47722 0.48026 0.48308 Eigenvalues --- 0.48734 0.49339 0.50040 0.51036 0.52259 Eigenvalues --- 0.52879 0.53428 0.55473 0.56526 0.61622 Eigenvalues --- 0.64635 0.67248 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.08665782D-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: 0.30364 0.69636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 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2.10744 A73 2.07305 0.00000 0.00000 -0.00000 0.00000 2.07306 A74 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00639 -0.00000 -0.00000 -0.00000 -0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 -0.00000 0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 -0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72203 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 -0.00000 -0.00000 0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 -0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 -0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 -0.00000 -0.00000 0.00000 -0.00000 1.09960 D12 -3.12181 -0.00000 -0.00000 0.00000 -0.00000 -3.12182 D13 2.11495 -0.00000 -0.00001 0.00000 -0.00001 2.11494 D14 -2.08092 -0.00000 -0.00001 0.00000 -0.00001 -2.08093 D15 -0.01915 -0.00000 -0.00001 0.00000 -0.00001 -0.01916 D16 -0.00586 0.00000 -0.00000 0.00000 -0.00000 -0.00586 D17 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D18 -3.11187 0.00000 0.00000 -0.00000 0.00000 -3.11187 D19 0.03484 0.00000 0.00000 -0.00000 0.00000 0.03484 D20 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D21 -3.12217 0.00000 0.00000 -0.00000 0.00000 -3.12217 D22 0.00245 -0.00000 -0.00000 0.00000 -0.00000 0.00245 D23 -3.13353 -0.00000 -0.00000 0.00000 -0.00000 -3.13353 D24 0.00367 -0.00000 -0.00000 0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D26 0.00752 -0.00000 -0.00000 -0.00000 -0.00000 0.00752 D27 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D28 -0.00706 0.00000 0.00000 -0.00000 0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 -0.00000 -0.00001 0.00000 -0.00000 -0.90063 D31 1.26410 -0.00000 -0.00001 0.00000 -0.00000 1.26409 D32 -2.97024 0.00000 -0.00001 0.00000 -0.00000 -2.97024 D33 -2.96997 -0.00000 -0.00001 0.00000 -0.00000 -2.96997 D34 -0.80524 -0.00000 -0.00001 0.00000 -0.00000 -0.80525 D35 1.24360 -0.00000 -0.00001 0.00000 -0.00000 1.24360 D36 1.19270 -0.00000 -0.00001 0.00000 -0.00000 1.19270 D37 -2.92576 -0.00000 -0.00001 0.00000 -0.00000 -2.92577 D38 -0.87691 -0.00000 -0.00001 0.00000 -0.00000 -0.87692 D39 1.17505 0.00000 0.00000 -0.00000 -0.00000 1.17505 D40 -0.91070 -0.00000 0.00000 -0.00000 -0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 -0.00000 -0.00000 -3.01252 D42 -3.05806 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 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=-2.040980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756030 2.566272 2 9 0 -3.543390 -1.064402 1.751914 3 9 0 -7.013208 -1.084983 -1.384371 4 8 0 -0.862904 0.247624 -1.285216 5 7 0 -2.102879 2.038672 0.692645 6 7 0 1.537952 -1.033556 0.245864 7 7 0 -1.813332 2.731641 -0.432847 8 7 0 -3.461695 3.752062 0.709152 9 7 0 8.616657 1.011296 -1.643887 10 6 0 -1.550183 -0.226178 -0.152424 11 6 0 -0.892475 -1.580420 0.255444 12 6 0 -1.404852 0.801807 0.992797 13 6 0 -3.031913 -0.458059 -0.478803 14 6 0 -0.804402 -2.536388 -0.938008 15 6 0 0.471523 -1.408332 0.874422 16 6 0 -3.957970 -0.864489 0.476853 17 6 0 -3.518051 -0.274825 -1.772120 18 6 0 2.642587 -0.990275 1.071789 19 6 0 -5.295654 -1.082371 0.208389 20 6 0 -4.853710 -0.481093 -2.094480 21 6 0 -3.089176 2.662010 1.353792 22 6 0 2.397836 -1.348075 2.366202 23 6 0 -5.720256 -0.881238 -1.093559 24 6 0 3.937133 -0.570119 0.504535 25 6 0 -2.655626 3.746366 -0.377864 26 6 0 5.120671 -0.636201 1.247371 27 6 0 3.989600 -0.091582 -0.808301 28 6 0 6.324543 -0.230099 0.700027 29 6 0 5.189455 0.316160 -1.365567 30 6 0 6.364504 0.249901 -0.612545 31 6 0 7.610713 0.671219 -1.184042 32 1 0 -1.541910 -2.019582 1.017023 33 1 0 -0.345667 1.026710 1.126262 34 1 0 -1.811790 0.414554 1.925215 35 1 0 -0.142162 -2.124423 -1.698774 36 1 0 -1.790162 -2.697942 -1.378301 37 1 0 -0.409405 -3.502325 -0.615965 38 1 0 -1.040491 1.204246 -1.362681 39 1 0 -2.815910 0.030295 -2.537546 40 1 0 -5.977902 -1.396770 0.987546 41 1 0 -5.224062 -0.337068 -3.102028 42 1 0 -3.493248 2.294093 2.286065 43 1 0 3.083719 -1.388954 3.198415 44 1 0 -2.683394 4.505151 -1.146687 45 1 0 5.108749 -1.015480 2.262776 46 1 0 3.073002 -0.043863 -1.382733 47 1 0 7.237134 -0.285541 1.282058 48 1 0 5.221892 0.687676 -2.383297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729063 4.677215 0.000000 4 O 4.628537 4.258001 6.293799 0.000000 5 N 5.099205 3.581368 6.179203 2.942333 0.000000 6 N 2.557395 5.299922 8.705323 3.122457 4.784751 7 N 5.971776 4.709164 6.520025 2.792881 1.353061 8 N 7.173320 4.928727 6.355555 4.797114 2.186860 9 N 9.348712 12.794793 15.771950 9.517033 11.019226 10 C 3.870981 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691348 2.938084 6.376877 2.406277 1.451609 13 C 5.019700 2.367564 4.130835 2.419275 2.910165 14 C 3.908884 4.111506 6.391799 2.806189 5.027549 15 C 1.748212 4.124052 7.824826 3.030994 4.306092 16 C 5.219909 1.355589 3.584306 3.731101 3.451996 17 C 6.257884 3.611493 3.608715 2.749516 3.664703 18 C 2.536378 6.223695 9.963738 4.401856 5.642492 19 C 6.516373 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656646 21 C 5.972004 3.775044 6.077460 4.213065 1.341063 22 C 1.717333 5.979631 10.134287 5.148935 5.875992 23 C 7.477736 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599901 11.123984 5.187704 6.582015 25 C 7.105360 5.335501 6.583579 4.034642 2.089913 26 C 4.708383 8.689296 12.424109 6.557310 7.722845 27 C 4.970609 8.015424 11.062571 4.887669 6.626396 28 C 6.081072 9.958847 13.526682 7.471867 8.727474 29 C 6.287752 9.374818 12.282856 6.053281 7.770548 30 C 6.763470 10.270561 13.466284 7.258645 8.752131 31 C 8.193881 11.663886 14.730358 8.484801 9.987279 32 H 2.772097 2.336313 6.047749 3.301753 4.109663 33 H 3.316571 3.871643 7.430924 2.586453 2.073616 34 H 3.412143 2.283809 6.344818 3.351883 2.059544 35 H 4.371218 4.959763 6.956332 2.513386 5.186006 36 H 4.780920 3.942145 5.466432 3.089471 5.179008 37 H 3.808047 4.623005 7.074193 3.836101 5.939946 38 H 5.232220 4.594776 6.396435 0.976045 2.459532 39 H 6.472753 4.486319 4.493435 2.330192 3.869900 40 H 6.911913 2.573242 2.606734 5.833754 5.187007 41 H 8.350654 5.187911 2.590514 4.760500 5.457606 42 H 5.866585 3.401077 6.105766 4.884751 2.130107 43 H 2.453444 6.790897 11.092442 6.193317 6.702858 44 H 8.044858 6.337302 7.074841 4.632484 3.131079 45 H 4.439776 8.667345 12.658923 7.060051 7.987536 46 H 4.895008 7.392168 10.139801 3.947889 5.952637 47 H 6.782489 10.818830 14.519683 8.513858 9.642884 48 H 7.109291 9.848853 12.403138 6.198723 8.058466 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936371 2.250005 0.000000 9 N 7.606619 10.640060 12.606950 0.000000 10 C 3.216686 2.982713 4.496953 10.349900 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547754 2.433840 3.607639 10.364682 1.545770 13 C 4.662618 3.414855 4.395573 11.798543 1.534867 14 C 3.024347 5.387509 7.022745 10.091614 2.551549 15 C 1.293372 4.906005 6.490545 8.862262 2.557185 16 C 5.503372 4.284761 4.648956 12.889428 2.569216 17 C 5.496462 3.706556 4.730296 12.203348 2.549174 18 C 1.379944 5.997650 7.738444 6.860809 4.434170 19 C 6.833883 5.204271 5.194796 14.190376 3.858991 20 C 6.829038 4.725101 5.264756 13.560275 3.840554 21 C 6.024536 2.196521 1.320054 12.195798 3.602613 22 C 2.309579 6.497130 7.943004 7.766671 4.815494 23 C 7.382332 5.362228 5.460616 14.471752 4.324852 24 C 2.457185 6.696876 8.571218 5.386514 5.537195 25 C 6.389271 1.319905 1.353287 11.668239 4.129641 26 C 3.741228 7.889606 9.654198 4.826546 6.828458 27 C 2.830045 6.464176 8.520449 4.829514 5.580097 28 C 4.874757 8.733860 10.565422 3.505536 7.920732 29 C 4.213303 7.466159 9.536890 3.508047 6.869393 30 C 5.067518 8.548001 10.515047 2.591444 7.942332 31 C 6.467559 9.675859 11.647918 1.157166 9.262374 32 H 3.324527 4.974928 6.090339 10.929919 2.141021 33 H 2.927083 2.737088 4.160667 9.380683 2.157690 34 H 4.017215 3.305957 3.916625 11.038438 2.189877 35 H 2.791844 5.289304 7.165925 9.303368 2.824368 36 H 4.060103 5.511333 6.982408 11.051283 2.769473 37 H 3.260332 6.392720 7.981136 10.143924 3.499911 38 H 3.774062 1.948027 4.079962 9.663169 1.941808 39 H 5.275914 3.568220 4.980927 11.509326 2.712315 40 H 7.561090 6.033651 5.737531 15.024127 4.719589 41 H 7.577486 5.307973 5.861059 13.982481 4.712732 42 H 6.367781 3.225841 2.147864 12.796089 4.009177 43 H 3.351606 7.358429 8.687285 7.734500 5.835514 44 H 7.101848 2.100456 2.148729 11.838302 4.965703 45 H 4.101079 8.320006 9.929537 5.628078 7.127240 46 H 2.447079 5.699295 7.841383 5.649219 4.787560 47 H 5.840710 9.693049 11.449689 3.485115 8.903830 48 H 4.842163 7.581320 9.713824 3.489397 7.188387 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901639 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839541 4.480428 17 C 3.565002 3.642734 1.393762 3.629642 4.919932 18 C 3.675779 4.427139 5.906568 4.279192 2.219739 19 C 4.431507 4.393605 2.446737 4.857956 5.814653 20 C 4.735192 4.803304 2.435136 4.685996 6.167030 21 C 4.902048 2.535276 3.618911 6.123389 5.429186 22 C 3.916048 4.579156 6.194220 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189348 6.518351 24 C 4.940432 5.536911 7.038971 5.331913 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167122 6.686936 8.335229 6.594928 4.727563 27 C 5.213717 5.756927 7.038787 5.382968 4.116096 28 C 7.355703 7.803466 9.433179 7.669679 5.972980 29 C 6.573779 7.020158 8.305219 6.651779 5.500028 30 C 7.534403 7.952648 9.423999 7.698217 6.299844 31 C 8.913260 9.275564 10.725582 9.009075 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143346 2.580824 34 H 2.759202 1.088562 2.833630 4.233313 3.104932 35 H 2.162840 4.171542 3.551867 1.089514 2.740572 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717001 38 H 3.224066 2.417229 2.740485 3.772059 3.757177 39 H 3.754304 3.879387 2.126868 3.632155 4.951605 40 H 5.141135 5.074106 3.422019 5.636630 6.450428 41 H 5.619714 5.714105 3.420740 5.390119 7.028474 42 H 5.089135 2.874171 3.928316 6.399851 5.605363 43 H 4.950541 5.459986 7.196489 5.791725 3.496410 44 H 6.496733 4.463947 5.020059 7.290914 7.000548 45 H 6.353206 6.880579 8.607982 6.893731 4.856513 46 H 4.557371 5.139015 6.185356 4.630844 3.704621 47 H 8.295853 8.714924 10.420351 8.640677 6.870248 48 H 7.035104 7.438062 8.547813 6.985676 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822987 0.000000 19 C 1.381645 2.781082 7.985588 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736311 4.310483 6.802340 4.494539 4.988312 22 C 6.648291 7.298993 1.365074 7.994783 8.557702 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900638 7.800650 1.474503 9.251728 9.167427 25 C 4.866891 4.342546 7.253160 5.534451 5.064559 26 C 9.114139 9.158354 2.509402 10.477518 10.520470 27 C 8.087823 7.571483 2.481297 9.393150 8.944837 28 C 10.304481 10.148407 3.777946 11.661777 11.524999 29 C 9.405521 8.737003 3.759523 10.694426 10.101093 30 C 10.439451 9.964179 4.269390 11.764700 11.339260 31 C 11.787765 11.184375 5.703649 13.099170 12.550640 32 H 2.731917 3.837789 4.309580 3.952575 4.797543 33 H 4.128813 4.489837 3.605670 5.458304 5.741873 34 H 2.887870 4.129995 4.747985 4.162401 5.119903 35 H 4.569593 3.850068 4.088660 5.592998 5.005577 36 H 3.391540 3.002031 5.344935 4.173264 3.848721 37 H 4.554640 4.627864 4.298088 5.514632 5.573660 38 H 4.021844 2.914377 4.930277 5.079694 4.232792 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406047 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669585 4.803001 7.064702 4.354988 5.361128 43 H 7.567519 8.338517 2.208185 8.902143 9.583409 44 H 5.752692 4.892442 7.967900 6.315104 5.520074 45 H 9.242170 9.552520 2.738802 10.605497 10.886773 46 H 7.318883 6.606584 2.665639 8.581641 7.970603 47 H 11.238945 11.180435 4.653034 12.603907 12.554989 48 H 9.739586 8.813998 4.626657 10.975822 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871177 0.000000 23 C 5.046456 8.836928 0.000000 24 C 7.780548 2.537805 9.793664 0.000000 25 C 2.088642 7.682494 5.596329 7.929385 0.000000 26 C 8.848227 3.028593 11.093497 1.398905 9.072986 27 C 7.897214 3.766955 9.746088 1.398316 7.685971 28 C 9.869641 4.409652 12.195003 2.419412 9.880160 29 C 9.024060 4.948627 10.978595 2.418901 8.619000 30 C 9.952730 5.211614 12.147110 2.795073 9.676936 31 C 11.175486 6.622376 13.421365 4.229350 10.747286 32 H 4.942140 4.218152 4.817567 5.690650 6.035912 33 H 3.202003 3.834562 6.119974 4.612893 3.872317 34 H 2.647508 4.585007 5.105700 6.003169 4.137294 35 H 6.396327 4.855753 5.746906 4.889896 6.521386 36 H 6.154743 5.777783 4.339024 6.393326 6.578678 37 H 7.004295 4.627603 5.941660 5.361506 7.592478 38 H 3.701542 5.678117 5.130484 5.604607 3.168738 39 H 4.705647 7.289019 3.369156 7.430905 4.301058 40 H 4.995255 8.488584 2.159433 9.961154 6.273254 41 H 5.779839 9.434882 2.139224 9.848304 5.540069 42 H 1.080634 6.926520 5.144332 8.160155 3.147575 43 H 7.610361 1.079206 9.807588 2.942073 8.491253 44 H 3.132766 8.509968 6.183732 8.503899 1.080562 45 H 9.030845 2.733196 11.338004 2.159268 9.483337 46 H 7.265174 4.026329 8.837771 2.141366 6.942101 47 H 10.738989 5.071799 13.186825 3.402283 10.811027 48 H 9.324038 5.888745 11.129039 3.401798 8.685196 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135681 8.073649 7.512902 8.385549 33 H 5.714962 4.877259 6.800952 6.111601 6.975191 34 H 7.044329 6.433072 8.253277 7.736689 8.562659 35 H 6.212245 4.690079 7.152690 5.873126 7.010992 36 H 7.674929 6.365819 8.732590 7.602633 8.704869 37 H 6.501417 5.569686 7.601668 6.818355 7.743711 38 H 6.939707 5.223823 7.781763 6.292928 7.503828 39 H 8.818114 7.022828 9.700390 8.095748 9.382637 40 H 11.127637 10.211742 12.360985 11.540413 12.554155 41 H 11.225874 9.498053 12.158837 10.577492 11.867473 42 H 9.157789 8.441538 10.260413 9.624758 10.476447 43 H 2.919312 4.307849 4.252979 5.307680 5.288934 44 H 9.647199 8.110075 10.342914 8.920612 10.012838 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292639 3.274572 0.000000 34 H 9.925569 2.612023 1.778364 0.000000 35 H 8.257580 3.057096 4.236967 4.729415 0.000000 36 H 9.988265 2.501875 4.715128 4.538868 1.774128 37 H 9.058889 2.479464 4.852996 4.875061 1.772712 38 H 8.669450 4.038251 2.590201 3.468253 3.464100 39 H 10.533624 4.296514 4.529728 4.590441 3.534866 40 H 13.915561 4.479597 6.133072 4.638600 6.465421 41 H 13.016403 5.775437 6.598262 6.122230 5.566818 42 H 11.746204 4.901630 3.585898 2.547583 6.828763 43 H 6.629021 5.152922 4.678669 5.370260 5.910134 44 H 10.984948 6.968269 4.767685 5.189341 7.121371 45 H 4.580975 6.840422 5.934042 7.074801 6.670509 46 H 4.598004 5.564144 4.373612 5.917251 3.842641 47 H 2.671442 8.952583 7.697086 9.098725 8.168283 48 H 2.673004 8.039927 6.590118 8.252912 6.095043 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973577 4.807043 0.000000 39 H 3.136763 4.686485 2.431169 0.000000 40 H 4.982715 6.165449 6.055318 4.945805 0.000000 41 H 4.509615 6.275370 4.785732 2.500557 4.291370 42 H 6.422499 7.178463 4.529584 5.371294 4.634882 43 H 6.812819 5.587284 6.673635 8.349919 9.327432 44 H 7.261960 8.341005 3.693475 4.687898 7.088117 45 H 7.980168 6.702355 7.475579 9.323999 11.166262 46 H 5.540263 4.967499 4.298721 6.001531 9.453435 47 H 9.715413 8.509979 8.816642 10.758848 13.264944 48 H 7.851199 7.238168 6.365999 8.066115 11.880357 41 42 43 44 45 41 H 0.000000 42 H 6.241015 0.000000 43 H 10.479564 7.593004 0.000000 44 H 5.807360 4.162743 9.320944 0.000000 45 H 11.662261 9.216733 2.261780 10.139985 0.000000 46 H 8.478396 7.876659 4.774547 7.340664 4.286961 47 H 13.210006 11.081680 4.705401 11.281241 2.454514 48 H 10.520676 10.016845 6.327692 8.865431 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419583985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1474 492. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000257 -0.000001381 -0.000000919 2 9 0.000000186 -0.000001144 -0.000000250 3 9 -0.000000069 0.000000397 0.000000008 4 8 -0.000000087 0.000000643 0.000000275 5 7 0.000000007 -0.000000442 0.000001290 6 7 0.000000001 -0.000000085 -0.000000540 7 7 -0.000000263 0.000000154 0.000001589 8 7 -0.000000075 -0.000000613 0.000002383 9 7 -0.000000206 0.000001318 -0.000000060 10 6 0.000000007 -0.000000024 0.000000016 11 6 0.000000116 -0.000000220 -0.000000782 12 6 0.000000060 -0.000000681 0.000000602 13 6 -0.000000003 0.000000108 0.000000018 14 6 0.000000033 0.000000479 -0.000001256 15 6 0.000000253 -0.000000408 -0.000000831 16 6 0.000000151 -0.000000467 -0.000000015 17 6 -0.000000149 0.000000783 0.000000120 18 6 0.000000118 -0.000000434 -0.000000737 19 6 -0.000000034 -0.000000393 -0.000000159 20 6 -0.000000131 0.000000889 0.000000160 21 6 -0.000000150 -0.000000784 0.000001749 22 6 0.000000260 -0.000001182 -0.000000911 23 6 -0.000000034 0.000000310 0.000000015 24 6 0.000000089 -0.000000109 -0.000000536 25 6 -0.000000149 0.000000023 0.000002321 26 6 0.000000092 -0.000000406 -0.000000726 27 6 -0.000000066 0.000000611 -0.000000316 28 6 0.000000019 -0.000000057 -0.000000592 29 6 -0.000000117 0.000000979 -0.000000181 30 6 -0.000000050 0.000000643 -0.000000304 31 6 -0.000000105 0.000001025 -0.000000202 32 1 0.000000161 -0.000000649 -0.000000905 33 1 0.000000059 -0.000000632 0.000000626 34 1 0.000000107 -0.000001146 0.000000454 35 1 -0.000000028 0.000000907 -0.000001091 36 1 0.000000014 0.000000647 -0.000001283 37 1 0.000000129 0.000000306 -0.000001832 38 1 -0.000000197 0.000000676 0.000000793 39 1 -0.000000210 0.000001224 0.000000288 40 1 0.000000149 -0.000000840 -0.000000220 41 1 -0.000000216 0.000001415 0.000000291 42 1 0.000000067 -0.000001429 0.000001601 43 1 0.000000329 -0.000001600 -0.000000930 44 1 -0.000000336 0.000000471 0.000002735 45 1 0.000000226 -0.000000981 -0.000000888 46 1 -0.000000104 0.000000887 -0.000000222 47 1 0.000000115 -0.000000335 -0.000000656 48 1 -0.000000226 0.000001543 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000033 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 20 59 DE= 1.05D-11 DEPred=-2.04D-11 R=-5.12D-01 Trust test=-5.12D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00197 0.00309 0.00342 0.00550 Eigenvalues --- 0.00578 0.01003 0.01191 0.01525 0.01628 Eigenvalues --- 0.01836 0.01883 0.01944 0.02096 0.02121 Eigenvalues --- 0.02172 0.02183 0.02205 0.02209 0.02228 Eigenvalues --- 0.02229 0.02237 0.02243 0.02265 0.02277 Eigenvalues --- 0.02303 0.02310 0.02341 0.02440 0.02479 Eigenvalues --- 0.02542 0.02708 0.02917 0.03481 0.03960 Eigenvalues --- 0.04832 0.04947 0.05254 0.05470 0.05599 Eigenvalues --- 0.05685 0.05874 0.06066 0.06587 0.06868 Eigenvalues --- 0.07431 0.08316 0.08334 0.09483 0.12393 Eigenvalues --- 0.14015 0.14660 0.15172 0.15934 0.15986 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16025 0.16065 0.16165 0.16605 0.16927 Eigenvalues --- 0.17954 0.19041 0.21034 0.21855 0.22227 Eigenvalues --- 0.22704 0.22807 0.23183 0.23840 0.24117 Eigenvalues --- 0.24302 0.24641 0.24679 0.24990 0.25001 Eigenvalues --- 0.25081 0.25830 0.26287 0.26916 0.27590 Eigenvalues --- 0.27786 0.28916 0.29472 0.30878 0.31398 Eigenvalues --- 0.32149 0.32685 0.33929 0.34561 0.34650 Eigenvalues --- 0.34741 0.34775 0.34840 0.34997 0.35250 Eigenvalues --- 0.35492 0.35511 0.35548 0.35635 0.35674 Eigenvalues --- 0.35732 0.35744 0.35772 0.36003 0.36204 Eigenvalues --- 0.36380 0.40563 0.42167 0.42742 0.42907 Eigenvalues --- 0.43275 0.43871 0.44993 0.45887 0.46348 Eigenvalues --- 0.46900 0.47078 0.47662 0.47984 0.48268 Eigenvalues --- 0.48719 0.49307 0.49714 0.51045 0.52139 Eigenvalues --- 0.52769 0.53470 0.55522 0.56571 0.61676 Eigenvalues --- 0.63659 0.66907 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.07339355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06016026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 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2.11071 A59 2.24875 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 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0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000026 0.000004 NO Predicted change in Energy=-8.268078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756032 2.566264 2 9 0 -3.543387 -1.064406 1.751911 3 9 0 -7.013211 -1.084976 -1.384367 4 8 0 -0.862907 0.247630 -1.285219 5 7 0 -2.102879 2.038669 0.692652 6 7 0 1.537953 -1.033559 0.245858 7 7 0 -1.813342 2.731639 -0.432841 8 7 0 -3.461691 3.752062 0.709178 9 7 0 8.616663 1.011288 -1.643882 10 6 0 -1.550183 -0.226177 -0.152428 11 6 0 -0.892474 -1.580421 0.255432 12 6 0 -1.404849 0.801803 0.992797 13 6 0 -3.031914 -0.458057 -0.478805 14 6 0 -0.804400 -2.536382 -0.938025 15 6 0 0.471523 -1.408335 0.874413 16 6 0 -3.957969 -0.864489 0.476852 17 6 0 -3.518055 -0.274820 -1.772120 18 6 0 2.642586 -0.990276 1.071786 19 6 0 -5.295654 -1.082369 0.208390 20 6 0 -4.853714 -0.481087 -2.094478 21 6 0 -3.089168 2.662008 1.353811 22 6 0 2.397832 -1.348077 2.366198 23 6 0 -5.720258 -0.881234 -1.093556 24 6 0 3.937134 -0.570121 0.504534 25 6 0 -2.655633 3.746367 -0.377847 26 6 0 5.120662 -0.636157 1.247389 27 6 0 3.989611 -0.091629 -0.808318 28 6 0 6.324535 -0.230057 0.700045 29 6 0 5.189467 0.316111 -1.365582 30 6 0 6.364508 0.249896 -0.612544 31 6 0 7.610718 0.671212 -1.184039 32 1 0 -1.541909 -2.019588 1.017009 33 1 0 -0.345664 1.026706 1.126259 34 1 0 -1.811784 0.414547 1.925215 35 1 0 -0.142161 -2.124411 -1.698789 36 1 0 -1.790160 -2.697935 -1.378319 37 1 0 -0.409401 -3.502320 -0.615988 38 1 0 -1.040499 1.204250 -1.362683 39 1 0 -2.815915 0.030301 -2.537547 40 1 0 -5.977901 -1.396770 0.987548 41 1 0 -5.224067 -0.337059 -3.102025 42 1 0 -3.493230 2.294090 2.286088 43 1 0 3.083713 -1.388958 3.198412 44 1 0 -2.683409 4.505154 -1.146668 45 1 0 5.108732 -1.015397 2.262808 46 1 0 3.073019 -0.043943 -1.382763 47 1 0 7.237119 -0.285464 1.282091 48 1 0 5.221912 0.687592 -2.383326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628535 4.258001 6.293800 0.000000 5 N 5.099196 3.581364 6.179202 2.942334 0.000000 6 N 2.557395 5.299921 8.705325 3.122461 4.784754 7 N 5.971772 4.709157 6.520014 2.792880 1.353061 8 N 7.173308 4.928725 6.355561 4.797118 2.186860 9 N 9.348714 12.794793 15.771957 9.517040 11.019233 10 C 3.870977 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841101 12 C 3.691339 2.938083 6.376877 2.406276 1.451610 13 C 5.019695 2.367564 4.130835 2.419275 2.910165 14 C 3.908888 4.111511 6.391802 2.806187 5.027549 15 C 1.748213 4.124050 7.824825 3.030995 4.306091 16 C 5.219902 1.355589 3.584307 3.731101 3.451993 17 C 6.257880 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223691 9.963738 4.401859 5.642490 19 C 6.516366 2.335213 2.342410 4.863025 4.491014 20 C 7.393013 4.105110 2.352099 4.136722 4.656647 21 C 5.971990 3.775045 6.077469 4.213068 1.341063 22 C 1.717333 5.979624 10.134283 5.148935 5.875985 23 C 7.477730 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599898 11.123986 5.187708 6.582015 25 C 7.105354 5.335496 6.583574 4.034644 2.089913 26 C 4.708383 8.689286 12.424108 6.557307 7.722821 27 C 4.970611 8.015430 11.062579 4.887684 6.626425 28 C 6.081072 9.958838 13.526682 7.471866 8.727456 29 C 6.287753 9.374825 12.282864 6.053295 7.770576 30 C 6.763471 10.270560 13.466289 7.258651 8.752136 31 C 8.193882 11.663885 14.730364 8.484808 9.987285 32 H 2.772096 2.336315 6.047748 3.301753 4.109665 33 H 3.316566 3.871643 7.430924 2.586450 2.073617 34 H 3.412130 2.283809 6.344821 3.351883 2.059544 35 H 4.371222 4.959766 6.956336 2.513382 5.186005 36 H 4.780923 3.942152 5.466437 3.089468 5.179009 37 H 3.808055 4.623011 7.074197 3.836099 5.939947 38 H 5.232220 4.594774 6.396430 0.976045 2.459534 39 H 6.472750 4.486319 4.493435 2.330193 3.869904 40 H 6.911905 2.573242 2.606735 5.833754 5.187003 41 H 8.350650 5.187911 2.590514 4.760501 5.457607 42 H 5.866568 3.401082 6.105784 4.884756 2.130107 43 H 2.453443 6.790887 11.092437 6.193317 6.702850 44 H 8.044854 6.337296 7.074831 4.632487 3.131080 45 H 4.439776 8.667329 12.658919 7.060043 7.987493 46 H 4.895009 7.392182 10.139812 3.947916 5.952692 47 H 6.782488 10.818816 14.519680 8.513852 9.642852 48 H 7.109292 9.848865 12.403150 6.198743 8.058511 6 7 8 9 10 6 N 0.000000 7 N 5.086111 0.000000 8 N 6.936373 2.250005 0.000000 9 N 7.606619 10.640077 12.606957 0.000000 10 C 3.216688 2.982711 4.496956 10.349904 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547754 2.433841 3.607640 10.364684 1.545770 13 C 4.662620 3.414849 4.395578 11.798548 1.534867 14 C 3.024346 5.387506 7.022748 10.091611 2.551548 15 C 1.293372 4.906008 6.490544 8.862262 2.557185 16 C 5.503372 4.284753 4.648958 12.889431 2.569216 17 C 5.496465 3.706550 4.730306 12.203356 2.549174 18 C 1.379944 5.997654 7.738440 6.860810 4.434169 19 C 6.833884 5.204261 5.194799 14.190380 3.858991 20 C 6.829041 4.725093 5.264766 13.560283 3.840554 21 C 6.024535 2.196521 1.320053 12.195800 3.602617 22 C 2.309579 6.497129 7.942993 7.766672 4.815491 23 C 7.382334 5.362218 5.460623 14.471759 4.324852 24 C 2.457185 6.696885 8.571216 5.386515 5.537196 25 C 6.389277 1.319905 1.353287 11.668255 4.129642 26 C 3.741229 7.889591 9.654166 4.826546 6.828451 27 C 2.830043 6.464216 8.520484 4.829514 5.580108 28 C 4.874759 8.733850 10.565395 3.505536 7.920727 29 C 4.213301 7.466199 9.536924 3.508047 6.869404 30 C 5.067518 8.548016 10.515050 2.591444 7.942335 31 C 6.467559 9.675876 11.647924 1.157166 9.262377 32 H 3.324526 4.974927 6.090342 10.929919 2.141021 33 H 2.927083 2.737091 4.160666 9.380684 2.157690 34 H 4.017212 3.305957 3.916624 11.038436 2.189878 35 H 2.791844 5.289300 7.165927 9.303366 2.824367 36 H 4.060102 5.511328 6.982414 11.051281 2.769473 37 H 3.260329 6.392718 7.981139 10.143917 3.499911 38 H 3.774071 1.948027 4.079965 9.663183 1.941808 39 H 5.275918 3.568217 4.980939 11.509336 2.712315 40 H 7.561090 6.033640 5.737531 15.024129 4.719589 41 H 7.577490 5.307966 5.861071 13.982490 4.712732 42 H 6.367778 3.225841 2.147864 12.796084 4.009182 43 H 3.351606 7.358429 8.687271 7.734502 5.835511 44 H 7.101856 2.100456 2.148729 11.838325 4.965703 45 H 4.101083 8.319971 9.929480 5.628077 7.127229 46 H 2.447075 5.699363 7.841448 5.649220 4.787581 47 H 5.840712 9.693026 11.449645 3.485115 8.903821 48 H 4.842161 7.581380 9.713882 3.489397 7.188403 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839545 4.480427 17 C 3.565001 3.642736 1.393762 3.629642 4.919931 18 C 3.675780 4.427134 5.906567 4.279193 2.219739 19 C 4.431508 4.393605 2.446737 4.857961 5.814652 20 C 4.735191 4.803305 2.435136 4.685997 6.167029 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579148 6.194216 4.752289 2.437154 23 C 5.061238 5.080181 2.790016 5.189351 6.518350 24 C 4.940432 5.536908 7.038973 5.331913 3.584672 25 C 5.646631 3.480457 4.222435 6.573720 6.157776 26 C 6.167124 6.686916 8.335224 6.594941 4.727564 27 C 5.213715 5.756947 7.038796 5.382952 4.116095 28 C 7.355705 7.803450 9.433176 7.669689 5.972981 29 C 6.573777 7.020175 8.305229 6.651764 5.500027 30 C 7.534403 7.952649 9.424002 7.698215 6.299844 31 C 8.913260 9.275566 10.725587 9.009072 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833632 4.233314 3.104927 35 H 2.162840 4.171540 3.551869 1.089514 2.740573 36 H 2.173435 4.244858 2.714430 1.091641 3.442830 37 H 2.164816 4.701551 4.020439 1.092139 2.717001 38 H 3.224066 2.417230 2.740481 3.772056 3.757181 39 H 3.754302 3.879388 2.126869 3.632152 4.951606 40 H 5.141136 5.074106 3.422018 5.636635 6.450426 41 H 5.619712 5.714105 3.420740 5.390118 7.028474 42 H 5.089138 2.874171 3.928328 6.399857 5.605359 43 H 4.950541 5.459979 7.196485 5.791728 3.496410 44 H 6.496734 4.463948 5.020055 7.290914 7.000551 45 H 6.353211 6.880544 8.607973 6.893755 4.856517 46 H 4.557367 5.139054 6.185373 4.630812 3.704618 47 H 8.295856 8.714898 10.420344 8.640693 6.870250 48 H 7.035101 7.438092 8.547827 6.985652 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822989 0.000000 19 C 1.381646 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310493 6.802333 4.494545 4.988323 22 C 6.648285 7.298991 1.365074 7.994777 8.557699 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900637 7.800653 1.474503 9.251728 9.167431 25 C 4.866886 4.342547 7.253161 5.534445 5.064558 26 C 9.114133 9.158353 2.509402 10.477513 10.520470 27 C 8.087830 7.571493 2.481297 9.393157 8.944846 28 C 10.304476 10.148408 3.777946 11.661774 11.525000 29 C 9.405529 8.737014 3.759524 10.694434 10.101104 30 C 10.439452 9.964185 4.269391 11.764703 11.339266 31 C 11.787767 11.184382 5.703650 13.099173 12.550647 32 H 2.731917 3.837787 4.309580 3.952575 4.797540 33 H 4.128813 4.489837 3.605666 5.458304 5.741872 34 H 2.887871 4.129997 4.747977 4.162403 5.119906 35 H 4.569596 3.850068 4.088662 5.593002 5.005578 36 H 3.391545 3.002030 5.344937 4.173270 3.848722 37 H 4.554644 4.627864 4.298089 5.514637 5.573661 38 H 4.021841 2.914373 4.930284 5.079689 4.232787 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406048 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669597 4.803017 7.064689 4.355002 5.361146 43 H 7.567513 8.338515 2.208185 8.902136 9.583406 44 H 5.752685 4.892441 7.967905 6.315095 5.520069 45 H 9.242158 9.552516 2.738803 10.605488 10.886770 46 H 7.318898 6.606600 2.665639 8.581654 7.970617 47 H 11.238936 11.180433 4.653034 12.603900 12.554988 48 H 9.739599 8.814013 4.626657 10.975835 10.147289 21 22 23 24 25 21 C 0.000000 22 C 6.871163 0.000000 23 C 5.046465 8.836924 0.000000 24 C 7.780543 2.537805 9.793666 0.000000 25 C 2.088642 7.682490 5.596325 7.929390 0.000000 26 C 8.848194 3.028591 11.093495 1.398904 9.072964 27 C 7.897242 3.766957 9.746096 1.398316 7.686012 28 C 9.869613 4.409652 12.195002 2.419412 9.880143 29 C 9.024087 4.948629 10.978604 2.418901 8.619041 30 C 9.952729 5.211615 12.147114 2.795073 9.676948 31 C 11.175487 6.622377 13.421371 4.229350 10.747301 32 H 4.942144 4.218151 4.817565 5.690650 6.035912 33 H 3.202000 3.834555 6.119973 4.612890 3.872318 34 H 2.647508 4.584995 5.105703 6.003162 4.137294 35 H 6.396330 4.855757 5.746909 4.889897 6.521385 36 H 6.154750 5.777785 4.339028 6.393326 6.578678 37 H 7.004299 4.627608 5.941663 5.361504 7.592478 38 H 3.701546 5.678120 5.130479 5.604616 3.168740 39 H 4.705659 7.289019 3.369156 7.430911 4.301062 40 H 4.995258 8.488577 2.159434 9.961152 6.273246 41 H 5.779851 9.434880 2.139224 9.848309 5.540069 42 H 1.080634 6.926501 5.144349 8.160144 3.147575 43 H 7.610345 1.079206 9.807583 2.942074 8.491248 44 H 3.132766 8.509967 6.183724 8.503908 1.080562 45 H 9.030789 2.733193 11.337999 2.159269 9.483292 46 H 7.265230 4.026332 8.837784 2.141366 6.942173 47 H 10.738945 5.071797 13.186821 3.402283 10.810994 48 H 9.324085 5.888747 11.129052 3.401798 8.685261 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512899 8.385548 33 H 5.714937 4.877281 6.800932 6.111620 6.975190 34 H 7.044305 6.433086 8.253257 7.736702 8.562656 35 H 6.212260 4.690061 7.152702 5.873111 7.010991 36 H 7.674942 6.365805 8.732600 7.602620 8.704868 37 H 6.501435 5.569660 7.601681 6.818331 7.743706 38 H 6.939703 5.223852 7.781762 6.292955 7.503841 39 H 8.818116 7.022840 9.700393 8.095760 9.382645 40 H 11.127630 10.211749 12.360979 11.540420 12.554156 41 H 11.225876 9.498062 12.158841 10.577503 11.867481 42 H 9.157750 8.441559 10.260379 9.624777 10.476440 43 H 2.919309 4.307853 4.252978 5.307684 5.288936 44 H 9.647181 8.110122 10.342902 8.920660 10.012856 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292639 3.274576 0.000000 34 H 9.925567 2.612027 1.778364 0.000000 35 H 8.257578 3.057096 4.236962 4.729414 0.000000 36 H 9.988263 2.501875 4.715128 4.538871 1.774128 37 H 9.058883 2.479465 4.852996 4.875063 1.772712 38 H 8.669464 4.038252 2.590202 3.468254 3.464097 39 H 10.533633 4.296511 4.529728 4.590444 3.534864 40 H 13.915563 4.479597 6.133071 4.638601 6.465426 41 H 13.016412 5.775433 6.598262 6.122233 5.566819 42 H 11.746199 4.901636 3.585894 2.547582 6.828768 43 H 6.629023 5.152921 4.678663 5.370247 5.910138 44 H 10.984969 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840428 5.934001 7.074762 6.670535 46 H 4.598004 5.564139 4.373657 5.917283 3.842604 47 H 2.671442 8.952585 7.697056 9.098696 8.168301 48 H 2.673004 8.039923 6.590150 8.252936 6.095016 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136759 4.686482 2.431165 0.000000 40 H 4.982723 6.165457 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785727 2.500557 4.291371 42 H 6.422510 7.178469 4.529588 5.371309 4.634894 43 H 6.812821 5.587289 6.673638 8.349919 9.327423 44 H 7.261958 8.341005 3.693477 4.687900 7.088107 45 H 7.980192 6.702392 7.475565 9.323998 11.166251 46 H 5.540235 4.967451 4.298770 6.001549 9.453447 47 H 9.715429 8.510002 8.816634 10.758849 13.264935 48 H 7.851177 7.238130 6.366038 8.066131 11.880368 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479562 7.592982 0.000000 44 H 5.807357 4.162743 9.320943 0.000000 45 H 11.662261 9.216670 2.261771 10.139944 0.000000 46 H 8.478409 7.876706 4.774552 7.340741 4.286962 47 H 13.210007 11.081629 4.705397 11.281212 2.454513 48 H 10.520690 10.016884 6.327697 8.865506 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418857935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000354 -0.000001359 -0.000001138 2 9 0.000000161 -0.000001107 -0.000000357 3 9 -0.000000126 0.000000382 -0.000000001 4 8 -0.000000113 0.000000693 0.000000132 5 7 -0.000000115 -0.000000502 0.000001347 6 7 0.000000222 0.000000023 -0.000000813 7 7 -0.000000094 0.000000030 0.000001939 8 7 -0.000000346 -0.000000303 0.000002264 9 7 -0.000000216 0.000001306 -0.000000075 10 6 -0.000000082 0.000000024 0.000000220 11 6 0.000000102 -0.000000174 -0.000000628 12 6 -0.000000075 -0.000000443 0.000000569 13 6 -0.000000077 0.000000071 0.000000014 14 6 0.000000081 0.000000413 -0.000001280 15 6 -0.000000145 -0.000000564 -0.000000512 16 6 -0.000000045 -0.000000495 -0.000000141 17 6 -0.000000050 0.000000773 0.000000312 18 6 0.000000159 -0.000000534 -0.000000591 19 6 0.000000275 -0.000000360 -0.000000021 20 6 -0.000000230 0.000000878 0.000000164 21 6 0.000000357 -0.000001346 0.000001703 22 6 0.000000258 -0.000001137 -0.000000822 23 6 0.000000050 0.000000314 0.000000012 24 6 0.000000010 -0.000000053 -0.000000629 25 6 -0.000000285 0.000000129 0.000002225 26 6 0.000000146 -0.000000520 -0.000000638 27 6 -0.000000095 0.000000673 -0.000000266 28 6 0.000000144 -0.000000215 -0.000000344 29 6 -0.000000323 0.000001087 -0.000000291 30 6 -0.000000176 0.000000613 -0.000000304 31 6 0.000000143 0.000001120 -0.000000285 32 1 0.000000228 -0.000000611 -0.000000981 33 1 -0.000000035 -0.000000660 0.000000644 34 1 0.000000174 -0.000001141 0.000000341 35 1 -0.000000033 0.000000904 -0.000001116 36 1 0.000000038 0.000000665 -0.000001272 37 1 0.000000101 0.000000305 -0.000001801 38 1 -0.000000126 0.000000680 0.000000776 39 1 -0.000000199 0.000001228 0.000000274 40 1 0.000000131 -0.000000845 -0.000000267 41 1 -0.000000252 0.000001415 0.000000244 42 1 0.000000029 -0.000001393 0.000001570 43 1 0.000000294 -0.000001597 -0.000000987 44 1 -0.000000295 0.000000498 0.000002677 45 1 0.000000243 -0.000001056 -0.000000969 46 1 -0.000000097 0.000000973 -0.000000194 47 1 0.000000148 -0.000000415 -0.000000713 48 1 -0.000000221 0.000001634 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000122 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 20 60 DE= 1.86D-11 DEPred=-8.27D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00176 0.00291 0.00341 0.00550 Eigenvalues --- 0.00654 0.00993 0.01283 0.01525 0.01632 Eigenvalues --- 0.01832 0.01894 0.01929 0.02099 0.02121 Eigenvalues --- 0.02173 0.02181 0.02201 0.02208 0.02227 Eigenvalues --- 0.02229 0.02237 0.02243 0.02266 0.02280 Eigenvalues --- 0.02303 0.02310 0.02340 0.02444 0.02486 Eigenvalues --- 0.02538 0.02698 0.02931 0.03473 0.03956 Eigenvalues --- 0.04787 0.04953 0.05150 0.05467 0.05608 Eigenvalues --- 0.05689 0.05907 0.06045 0.06575 0.06831 Eigenvalues --- 0.07434 0.08307 0.08364 0.09474 0.12335 Eigenvalues --- 0.14616 0.14677 0.15193 0.15967 0.15987 Eigenvalues --- 0.15996 0.16000 0.16000 0.16007 0.16009 Eigenvalues --- 0.16051 0.16113 0.16202 0.16779 0.17075 Eigenvalues --- 0.17981 0.18977 0.20793 0.21899 0.22239 Eigenvalues --- 0.22658 0.22982 0.23156 0.23817 0.24154 Eigenvalues --- 0.24263 0.24631 0.24751 0.24947 0.25043 Eigenvalues --- 0.25121 0.25835 0.26253 0.26969 0.27586 Eigenvalues --- 0.28077 0.28924 0.29425 0.30886 0.31378 Eigenvalues --- 0.32099 0.32768 0.33849 0.34566 0.34651 Eigenvalues --- 0.34751 0.34809 0.34873 0.35028 0.35235 Eigenvalues --- 0.35485 0.35515 0.35540 0.35635 0.35691 Eigenvalues --- 0.35733 0.35771 0.35828 0.36052 0.36252 Eigenvalues --- 0.36352 0.40437 0.42147 0.42749 0.42947 Eigenvalues --- 0.43289 0.44841 0.44983 0.45870 0.46631 Eigenvalues --- 0.46995 0.47430 0.47698 0.48018 0.48469 Eigenvalues --- 0.48741 0.49268 0.50379 0.51126 0.52417 Eigenvalues --- 0.53165 0.53702 0.55589 0.56578 0.61642 Eigenvalues --- 0.65679 0.67939 1.30590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.37574503D-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: 0.15429 0.84571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.203549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756066 2.566261 2 9 0 -3.543382 -1.064396 1.751920 3 9 0 -7.013221 -1.084962 -1.384342 4 8 0 -0.862908 0.247602 -1.285233 5 7 0 -2.102857 2.038668 0.692628 6 7 0 1.537946 -1.033565 0.245861 7 7 0 -1.813314 2.731627 -0.432871 8 7 0 -3.461649 3.752076 0.709143 9 7 0 8.616641 1.011353 -1.643860 10 6 0 -1.550181 -0.226190 -0.152434 11 6 0 -0.892480 -1.580434 0.255436 12 6 0 -1.404838 0.801798 0.992782 13 6 0 -3.031916 -0.458064 -0.478803 14 6 0 -0.804411 -2.536405 -0.938014 15 6 0 0.471519 -1.408351 0.874415 16 6 0 -3.957969 -0.864484 0.476861 17 6 0 -3.518061 -0.274832 -1.772117 18 6 0 2.642581 -0.990290 1.071787 19 6 0 -5.295656 -1.082357 0.208407 20 6 0 -4.853723 -0.481091 -2.094467 21 6 0 -3.089137 2.662024 1.353784 22 6 0 2.397832 -1.348104 2.366195 23 6 0 -5.720265 -0.881226 -1.093539 24 6 0 3.937126 -0.570121 0.504538 25 6 0 -2.655593 3.746364 -0.377883 26 6 0 5.120662 -0.636198 1.247377 27 6 0 3.989591 -0.091574 -0.808295 28 6 0 6.324532 -0.230081 0.700038 29 6 0 5.189445 0.316183 -1.365555 30 6 0 6.364492 0.249929 -0.612531 31 6 0 7.610699 0.671263 -1.184021 32 1 0 -1.541916 -2.019592 1.017016 33 1 0 -0.345651 1.026694 1.126241 34 1 0 -1.811775 0.414553 1.925203 35 1 0 -0.142168 -2.124445 -1.698780 36 1 0 -1.790172 -2.697953 -1.378308 37 1 0 -0.409421 -3.502343 -0.615969 38 1 0 -1.040487 1.204225 -1.362700 39 1 0 -2.815923 0.030281 -2.537549 40 1 0 -5.977901 -1.396748 0.987570 41 1 0 -5.224081 -0.337067 -3.102013 42 1 0 -3.493203 2.294117 2.286064 43 1 0 3.083715 -1.388990 3.198408 44 1 0 -2.683361 4.505146 -1.146710 45 1 0 5.108741 -1.015484 2.262779 46 1 0 3.072994 -0.043859 -1.382728 47 1 0 7.237121 -0.285519 1.282071 48 1 0 5.221880 0.687706 -2.383282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099217 3.581371 6.179203 2.942333 0.000000 6 N 2.557396 5.299911 8.705324 3.122457 4.784733 7 N 5.971790 4.709165 6.520022 2.792879 1.353061 8 N 7.173330 4.928739 6.355571 4.797117 2.186860 9 N 9.348713 12.794773 15.771952 9.517025 11.019174 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355929 2.390868 3.841100 12 C 3.691359 2.938085 6.376876 2.406278 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910167 14 C 3.908879 4.111510 6.391809 2.806185 5.027549 15 C 1.748212 4.124045 7.824826 3.030999 4.306089 16 C 5.219904 1.355589 3.584307 3.731101 3.451998 17 C 6.257886 3.611494 3.608715 2.749515 3.664704 18 C 2.536378 6.223681 9.963737 4.401860 5.642476 19 C 6.516366 2.335213 2.342410 4.863025 4.491018 20 C 7.393017 4.105111 2.352099 4.136721 4.656646 21 C 5.972012 3.775057 6.077472 4.213068 1.341063 22 C 1.717333 5.979619 10.134283 5.148944 5.875990 23 C 7.477732 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599885 11.123984 5.187704 6.581987 25 C 7.105373 5.335508 6.583585 4.034643 2.089913 26 C 4.708383 8.689279 12.424108 6.557310 7.722815 27 C 4.970609 8.015408 11.062573 4.887664 6.626359 28 C 6.081072 9.958828 13.526681 7.471865 8.727437 29 C 6.287752 9.374801 12.282858 6.053274 7.770504 30 C 6.763470 10.270543 13.466285 7.258639 8.752087 31 C 8.193881 11.663866 14.730359 8.484794 9.987230 32 H 2.772094 2.336311 6.047746 3.301753 4.109667 33 H 3.316586 3.871642 7.430923 2.586454 2.073617 34 H 3.412151 2.283807 6.344815 3.351883 2.059544 35 H 4.371213 4.959767 6.956347 2.513383 5.186005 36 H 4.780915 3.942154 5.466445 3.089462 5.179008 37 H 3.808038 4.623007 7.074200 3.836099 5.939946 38 H 5.232231 4.594777 6.396436 0.976045 2.459532 39 H 6.472757 4.486318 4.493436 2.330192 3.869900 40 H 6.911904 2.573242 2.606734 5.833754 5.187008 41 H 8.350654 5.187911 2.590514 4.760500 5.457606 42 H 5.866591 3.401094 6.105783 4.884756 2.130107 43 H 2.453444 6.790883 11.092436 6.193327 6.702858 44 H 8.044872 6.337309 7.074847 4.632485 3.131080 45 H 4.439776 8.667329 12.658921 7.060053 7.987513 46 H 4.895008 7.392154 10.139805 3.947883 5.952601 47 H 6.782489 10.818810 14.519681 8.513856 9.642846 48 H 7.109291 9.848836 12.403142 6.198713 8.058418 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936350 2.250005 0.000000 9 N 7.606619 10.640009 12.606874 0.000000 10 C 3.216680 2.982712 4.496958 10.349886 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547736 2.433840 3.607640 10.364643 1.545770 13 C 4.662615 3.414854 4.395585 11.798534 1.534867 14 C 3.024355 5.387506 7.022751 10.091631 2.551548 15 C 1.293372 4.906004 6.490542 8.862262 2.557185 16 C 5.503366 4.284761 4.648969 12.889416 2.569216 17 C 5.496465 3.706554 4.730309 12.203349 2.549174 18 C 1.379944 5.997638 7.738422 6.860809 4.434166 19 C 6.833880 5.204270 5.194812 14.190368 3.858991 20 C 6.829041 4.725098 5.264771 13.560278 3.840554 21 C 6.024515 2.196521 1.320054 12.195730 3.602619 22 C 2.309579 6.497132 7.942996 7.766671 4.815495 23 C 7.382333 5.362226 5.460632 14.471752 4.324852 24 C 2.457185 6.696852 8.571180 5.386514 5.537187 25 C 6.389254 1.319905 1.353287 11.668173 4.129643 26 C 3.741228 7.889582 9.654155 4.826546 6.828450 27 C 2.830045 6.464141 8.520402 4.829514 5.580086 28 C 4.874758 8.733827 10.565368 3.505536 7.920722 29 C 4.213302 7.466117 9.536832 3.508047 6.869380 30 C 5.067518 8.547960 10.514985 2.591444 7.942320 31 C 6.467559 9.675812 11.647848 1.157166 9.262360 32 H 3.324527 4.974929 6.090346 10.929921 2.141021 33 H 2.927060 2.737090 4.160664 9.380638 2.157690 34 H 4.017197 3.305957 3.916625 11.038399 2.189877 35 H 2.791851 5.289300 7.165930 9.303385 2.824368 36 H 4.060109 5.511327 6.982418 11.051300 2.769471 37 H 3.260346 6.392717 7.981142 10.143955 3.499911 38 H 3.774055 1.948025 4.079964 9.663145 1.941808 39 H 5.275919 3.568217 4.980937 11.509331 2.712314 40 H 7.561085 6.033650 5.737547 15.024115 4.719589 41 H 7.577492 5.307969 5.861073 13.982490 4.712732 42 H 6.367760 3.225841 2.147864 12.796019 4.009184 43 H 3.351606 7.358435 8.687278 7.734500 5.835516 44 H 7.101832 2.100456 2.148729 11.838234 4.965704 45 H 4.101080 8.319988 9.929501 5.628078 7.127235 46 H 2.447078 5.699260 7.841340 5.649220 4.787549 47 H 5.840711 9.693017 11.449634 3.485115 8.903820 48 H 4.842163 7.581271 9.713760 3.489397 7.188373 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839547 4.480424 17 C 3.565003 3.642734 1.393762 3.629647 4.919934 18 C 3.675779 4.427123 5.906565 4.279197 2.219739 19 C 4.431507 4.393604 2.446737 4.857965 5.814650 20 C 4.735193 4.803303 2.435136 4.686003 6.167031 21 C 4.902053 2.535277 3.618922 6.123396 5.429182 22 C 3.916048 4.579153 6.194218 4.752285 2.437154 23 C 5.061239 5.080179 2.790016 5.189357 6.518351 24 C 4.940433 5.536887 7.038967 5.331923 3.584671 25 C 5.646631 3.480457 4.222442 6.573721 6.157774 26 C 6.167123 6.686912 8.335223 6.594938 4.727563 27 C 5.213717 5.756896 7.038781 5.382981 4.116096 28 C 7.355704 7.803437 9.433173 7.669691 5.972980 29 C 6.573779 7.020123 8.305212 6.651793 5.500027 30 C 7.534404 7.952615 9.423992 7.698232 6.299844 31 C 8.913261 9.275527 10.725575 9.009091 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580819 34 H 2.759202 1.088562 2.833628 4.233314 3.104926 35 H 2.162840 4.171539 3.551875 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717003 38 H 3.224065 2.417228 2.740486 3.772055 3.757180 39 H 3.754304 3.879386 2.126868 3.632157 4.951609 40 H 5.141135 5.074105 3.422019 5.636639 6.450423 41 H 5.619715 5.714103 3.420740 5.390126 7.028477 42 H 5.089141 2.874172 3.928330 6.399861 5.605358 43 H 4.950541 5.459986 7.196488 5.791724 3.496410 44 H 6.496734 4.463948 5.020064 7.290915 7.000547 45 H 6.353207 6.880560 8.607977 6.893739 4.856514 46 H 4.557371 5.138984 6.185351 4.630856 3.704620 47 H 8.295854 8.714896 10.420344 8.640689 6.870248 48 H 7.035104 7.438025 8.547805 6.985691 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822989 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736324 4.310493 6.802317 4.494553 4.988324 22 C 6.648283 7.298995 1.365074 7.994775 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800652 1.474503 9.251721 9.167430 25 C 4.866898 4.342552 7.253143 5.534458 5.064565 26 C 9.114129 9.158355 2.509402 10.477509 10.520472 27 C 8.087814 7.571485 2.481297 9.393144 8.944841 28 C 10.304470 10.148408 3.777946 11.661769 11.525001 29 C 9.405511 8.737005 3.759523 10.694420 10.101098 30 C 10.439440 9.964180 4.269390 11.764693 11.339263 31 C 11.787753 11.184375 5.703650 13.099162 12.550643 32 H 2.731914 3.837786 4.309580 3.952572 4.797539 33 H 4.128812 4.489837 3.605651 5.458303 5.741872 34 H 2.887867 4.129992 4.747967 4.162398 5.119900 35 H 4.569601 3.850078 4.088664 5.593009 5.005590 36 H 3.391549 3.002033 5.344940 4.173276 3.848728 37 H 4.554643 4.627867 4.298099 5.514638 5.573665 38 H 4.021846 2.914379 4.930275 5.079695 4.232794 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669603 4.803015 7.064676 4.355006 5.361143 43 H 7.567512 8.338520 2.208185 8.902134 9.583409 44 H 5.752698 4.892447 7.967885 6.315110 5.520079 45 H 9.242160 9.552521 2.738802 10.605489 10.886774 46 H 7.318876 6.606586 2.665639 8.581637 7.970608 47 H 11.238933 11.180435 4.653034 12.603897 12.554990 48 H 9.739576 8.813999 4.626657 10.975817 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046468 8.836924 0.000000 24 C 7.780511 2.537805 9.793663 0.000000 25 C 2.088642 7.682492 5.596336 7.929354 0.000000 26 C 8.848186 3.028592 11.093495 1.398904 9.072953 27 C 7.897170 3.766955 9.746088 1.398316 7.685929 28 C 9.869591 4.409652 12.195001 2.419412 9.880115 29 C 9.024006 4.948627 10.978595 2.418901 8.618948 30 C 9.952674 5.211614 12.147109 2.795073 9.676883 31 C 11.175423 6.622376 13.421364 4.229350 10.747226 32 H 4.942149 4.218150 4.817564 5.690650 6.035916 33 H 3.201999 3.834560 6.119973 4.612863 3.872316 34 H 2.647509 4.585000 5.105697 6.003143 4.137295 35 H 6.396332 4.855752 5.746919 4.889905 6.521386 36 H 6.154753 5.777783 4.339035 6.393334 6.578680 37 H 7.004301 4.627604 5.941666 5.361524 7.592479 38 H 3.701544 5.678123 5.130485 5.604597 3.168738 39 H 4.705655 7.289025 3.369156 7.430911 4.301063 40 H 4.995268 8.488573 2.159434 9.961144 6.273261 41 H 5.779849 9.434885 2.139223 9.848311 5.540075 42 H 1.080634 6.926506 5.144350 8.160115 3.147575 43 H 7.610352 1.079206 9.807583 2.942073 8.491254 44 H 3.132766 8.509968 6.183738 8.503869 1.080562 45 H 9.030811 2.733196 11.338001 2.159268 9.483310 46 H 7.265134 4.026329 8.837773 2.141366 6.942062 47 H 10.738937 5.071798 13.186821 3.402283 10.810982 48 H 9.323980 5.888745 11.129040 3.401798 8.685137 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385550 33 H 5.714933 4.877220 6.800917 6.111559 6.975150 34 H 7.044303 6.433042 8.253246 7.736655 8.562625 35 H 6.212254 4.690092 7.152702 5.873141 7.011007 36 H 7.674938 6.365830 8.732601 7.602646 8.704882 37 H 6.501436 5.569708 7.601690 6.818381 7.743737 38 H 6.939698 5.223806 7.781749 6.292907 7.503809 39 H 8.818120 7.022834 9.700395 8.095753 9.382642 40 H 11.127625 10.211734 12.360973 11.540405 12.554145 41 H 11.225880 9.498061 12.158844 10.577501 11.867482 42 H 9.157744 8.441492 10.260359 9.624703 10.476388 43 H 2.919311 4.307850 4.252978 5.307680 5.288933 44 H 9.647167 8.110034 10.342871 8.920559 10.012785 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292596 3.274575 0.000000 34 H 9.925532 2.612028 1.778364 0.000000 35 H 8.257596 3.057096 4.236960 4.729413 0.000000 36 H 9.988279 2.501876 4.715125 4.538870 1.774128 37 H 9.058918 2.479463 4.852994 4.875062 1.772712 38 H 8.669429 4.038252 2.590201 3.468252 3.464098 39 H 10.533629 4.296511 4.529729 4.590439 3.534875 40 H 13.915550 4.479594 6.133070 4.638596 6.465432 41 H 13.016412 5.775433 6.598262 6.122227 5.566832 42 H 11.746139 4.901642 3.585894 2.547584 6.828771 43 H 6.629021 5.152920 4.678670 5.370255 5.910132 44 H 10.984886 6.968272 4.767685 5.189341 7.121370 45 H 4.580975 6.840424 5.934020 7.074779 6.670516 46 H 4.598005 5.564143 4.373573 5.917222 3.842654 47 H 2.671442 8.952584 7.697053 9.098695 8.168294 48 H 2.673004 8.039928 6.590074 8.252876 6.095059 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136760 4.686486 2.431170 0.000000 40 H 4.982729 6.165456 6.055319 4.945805 0.000000 41 H 4.509619 6.275375 4.785734 2.500558 4.291370 42 H 6.422515 7.178472 4.529587 5.371304 4.634901 43 H 6.812818 5.587283 6.673643 8.349926 9.327419 44 H 7.261959 8.341005 3.693476 4.687902 7.088124 45 H 7.980176 6.702370 7.475574 9.324005 11.166250 46 H 5.540272 4.967520 4.298703 6.001538 9.453430 47 H 9.715425 8.510002 8.816629 10.758853 13.264931 48 H 7.851212 7.238195 6.365974 8.066120 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479566 7.592990 0.000000 44 H 5.807366 4.162743 9.320947 0.000000 45 H 11.662266 9.216693 2.261778 10.139961 0.000000 46 H 8.478406 7.876618 4.774547 7.340625 4.286961 47 H 13.210012 11.081623 4.705400 11.281198 2.454514 48 H 10.520686 10.016787 6.327692 8.865371 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424376341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2307 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 665. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000302 -0.000001374 -0.000000944 2 9 0.000000179 -0.000001154 -0.000000197 3 9 -0.000000046 0.000000388 0.000000017 4 8 0.000000021 0.000000627 0.000000300 5 7 0.000000030 -0.000000433 0.000001392 6 7 0.000000083 -0.000000095 -0.000000647 7 7 -0.000000154 0.000000207 0.000001584 8 7 -0.000000158 -0.000000681 0.000002424 9 7 -0.000000210 0.000001274 -0.000000076 10 6 -0.000000100 -0.000000008 0.000000037 11 6 0.000000068 -0.000000253 -0.000000816 12 6 0.000000089 -0.000000740 0.000000667 13 6 0.000000039 0.000000135 -0.000000023 14 6 0.000000038 0.000000492 -0.000001249 15 6 0.000000119 -0.000000386 -0.000000726 16 6 0.000000025 -0.000000462 -0.000000136 17 6 -0.000000116 0.000000771 0.000000192 18 6 0.000000105 -0.000000463 -0.000000742 19 6 0.000000058 -0.000000404 -0.000000102 20 6 -0.000000152 0.000000887 0.000000177 21 6 -0.000000212 -0.000000795 0.000001724 22 6 0.000000240 -0.000001157 -0.000000854 23 6 -0.000000040 0.000000311 0.000000001 24 6 0.000000097 -0.000000091 -0.000000530 25 6 -0.000000178 0.000000044 0.000002299 26 6 0.000000108 -0.000000403 -0.000000676 27 6 -0.000000057 0.000000611 -0.000000344 28 6 0.000000058 -0.000000112 -0.000000492 29 6 -0.000000192 0.000000997 -0.000000253 30 6 -0.000000109 0.000000613 -0.000000312 31 6 -0.000000030 0.000001095 -0.000000210 32 1 0.000000182 -0.000000627 -0.000000920 33 1 0.000000057 -0.000000643 0.000000621 34 1 0.000000134 -0.000001099 0.000000422 35 1 -0.000000028 0.000000897 -0.000001109 36 1 0.000000046 0.000000650 -0.000001269 37 1 0.000000128 0.000000306 -0.000001826 38 1 -0.000000273 0.000000674 0.000000764 39 1 -0.000000227 0.000001242 0.000000279 40 1 0.000000140 -0.000000847 -0.000000236 41 1 -0.000000221 0.000001416 0.000000271 42 1 0.000000110 -0.000001420 0.000001536 43 1 0.000000318 -0.000001607 -0.000000938 44 1 -0.000000320 0.000000481 0.000002714 45 1 0.000000237 -0.000000959 -0.000000904 46 1 -0.000000089 0.000000899 -0.000000224 47 1 0.000000123 -0.000000336 -0.000000656 48 1 -0.000000222 0.000001534 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000739 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 0.000000033 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 20 61 DE= 4.55D-12 DEPred=-7.20D-11 R=-6.31D-02 Trust test=-6.31D-02 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00107 0.00191 0.00297 0.00365 0.00555 Eigenvalues --- 0.00577 0.01012 0.01220 0.01528 0.01594 Eigenvalues --- 0.01821 0.01898 0.01922 0.02097 0.02120 Eigenvalues --- 0.02173 0.02181 0.02202 0.02211 0.02228 Eigenvalues --- 0.02229 0.02237 0.02245 0.02263 0.02276 Eigenvalues --- 0.02303 0.02309 0.02335 0.02412 0.02491 Eigenvalues --- 0.02536 0.02693 0.02915 0.03478 0.03943 Eigenvalues --- 0.04828 0.04954 0.05253 0.05462 0.05598 Eigenvalues --- 0.05672 0.05880 0.06062 0.06608 0.06880 Eigenvalues --- 0.07430 0.08311 0.08337 0.09409 0.12402 Eigenvalues --- 0.13222 0.14584 0.15342 0.15913 0.15981 Eigenvalues --- 0.15989 0.15997 0.16000 0.16003 0.16007 Eigenvalues --- 0.16010 0.16058 0.16163 0.16556 0.16944 Eigenvalues --- 0.17955 0.19032 0.20781 0.21658 0.22041 Eigenvalues --- 0.22645 0.22758 0.23281 0.23830 0.23966 Eigenvalues --- 0.24276 0.24640 0.24675 0.24956 0.25010 Eigenvalues --- 0.25104 0.25828 0.26295 0.26844 0.27672 Eigenvalues --- 0.27817 0.28853 0.29210 0.30930 0.31374 Eigenvalues --- 0.32100 0.32751 0.33944 0.34448 0.34612 Eigenvalues --- 0.34679 0.34792 0.34836 0.34959 0.35277 Eigenvalues --- 0.35486 0.35511 0.35539 0.35622 0.35671 Eigenvalues --- 0.35713 0.35749 0.35777 0.35990 0.36187 Eigenvalues --- 0.36409 0.39530 0.42100 0.42596 0.42987 Eigenvalues --- 0.43175 0.43562 0.45043 0.45766 0.46289 Eigenvalues --- 0.46812 0.47058 0.47625 0.47993 0.48244 Eigenvalues --- 0.48695 0.49314 0.49643 0.50804 0.52133 Eigenvalues --- 0.52749 0.53479 0.55518 0.56562 0.61561 Eigenvalues --- 0.62846 0.66595 1.29676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.51603953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80144 0.19856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.925953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756025 2.566272 2 9 0 -3.543391 -1.064401 1.751913 3 9 0 -7.013207 -1.084985 -1.384374 4 8 0 -0.862904 0.247627 -1.285215 5 7 0 -2.102882 2.038673 0.692647 6 7 0 1.537953 -1.033555 0.245864 7 7 0 -1.813337 2.731642 -0.432844 8 7 0 -3.461701 3.752059 0.709157 9 7 0 8.616661 1.011287 -1.643889 10 6 0 -1.550183 -0.226176 -0.152424 11 6 0 -0.892474 -1.580418 0.255443 12 6 0 -1.404852 0.801808 0.992798 13 6 0 -3.031913 -0.458058 -0.478803 14 6 0 -0.804400 -2.536385 -0.938010 15 6 0 0.471524 -1.408329 0.874422 16 6 0 -3.957970 -0.864488 0.476852 17 6 0 -3.518051 -0.274825 -1.772120 18 6 0 2.642588 -0.990274 1.071789 19 6 0 -5.295654 -1.082371 0.208388 20 6 0 -4.853709 -0.481094 -2.094481 21 6 0 -3.089180 2.662009 1.353795 22 6 0 2.397836 -1.348071 2.366202 23 6 0 -5.720255 -0.881239 -1.093560 24 6 0 3.937135 -0.570119 0.504535 25 6 0 -2.655632 3.746367 -0.377860 26 6 0 5.120671 -0.636198 1.247373 27 6 0 3.989603 -0.091588 -0.808303 28 6 0 6.324544 -0.230098 0.700028 29 6 0 5.189458 0.316153 -1.365569 30 6 0 6.364507 0.249897 -0.612546 31 6 0 7.610716 0.671212 -1.184044 32 1 0 -1.541908 -2.019581 1.017022 33 1 0 -0.345668 1.026712 1.126263 34 1 0 -1.811790 0.414554 1.925217 35 1 0 -0.142161 -2.124418 -1.698776 36 1 0 -1.790160 -2.697940 -1.378302 37 1 0 -0.409401 -3.502321 -0.615968 38 1 0 -1.040494 1.204248 -1.362681 39 1 0 -2.815910 0.030295 -2.537547 40 1 0 -5.977902 -1.396770 0.987545 41 1 0 -5.224060 -0.337070 -3.102029 42 1 0 -3.493250 2.294090 2.286069 43 1 0 3.083719 -1.388950 3.198416 44 1 0 -2.683403 4.505152 -1.146682 45 1 0 5.108748 -1.015473 2.262779 46 1 0 3.073005 -0.043871 -1.382736 47 1 0 7.237134 -0.285538 1.282060 48 1 0 5.221896 0.687665 -2.383301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729062 4.677216 0.000000 4 O 4.628535 4.258001 6.293799 0.000000 5 N 5.099202 3.581365 6.179202 2.942334 0.000000 6 N 2.557396 5.299923 8.705323 3.122458 4.784754 7 N 5.971774 4.709161 6.520023 2.792882 1.353061 8 N 7.173317 4.928722 6.355553 4.797115 2.186860 9 N 9.348713 12.794796 15.771952 9.517036 11.019234 10 C 3.870980 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691345 2.938084 6.376878 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910165 14 C 3.908886 4.111507 6.391798 2.806189 5.027549 15 C 1.748213 4.124053 7.824826 3.030993 4.306092 16 C 5.219908 1.355589 3.584306 3.731101 3.451994 17 C 6.257883 3.611494 3.608715 2.749516 3.664704 18 C 2.536379 6.223696 9.963738 4.401856 5.642495 19 C 6.516372 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972000 3.775041 6.077459 4.213065 1.341063 22 C 1.717333 5.979632 10.134287 5.148935 5.875992 23 C 7.477735 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599903 11.123985 5.187705 6.582020 25 C 7.105358 5.335497 6.583576 4.034643 2.089913 26 C 4.708383 8.689297 12.424109 6.557310 7.722847 27 C 4.970610 8.015426 11.062572 4.887671 6.626404 28 C 6.081072 9.958848 13.526683 7.471868 8.727478 29 C 6.287752 9.374821 12.282857 6.053284 7.770557 30 C 6.763470 10.270564 13.466286 7.258647 8.752138 31 C 8.193881 11.663889 14.730359 8.484804 9.987287 32 H 2.772097 2.336315 6.047750 3.301753 4.109663 33 H 3.316569 3.871644 7.430924 2.586451 2.073617 34 H 3.412139 2.283809 6.344820 3.351883 2.059544 35 H 4.371220 4.959764 6.956331 2.513385 5.186006 36 H 4.780921 3.942146 5.466432 3.089472 5.179008 37 H 3.808050 4.623008 7.074193 3.836101 5.939946 38 H 5.232219 4.594775 6.396433 0.976045 2.459533 39 H 6.472752 4.486319 4.493435 2.330193 3.869902 40 H 6.911913 2.573242 2.606735 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760501 5.457607 42 H 5.866581 3.401073 6.105767 4.884751 2.130107 43 H 2.453444 6.790897 11.092442 6.193316 6.702858 44 H 8.044857 6.337299 7.074838 4.632486 3.131080 45 H 4.439776 8.667346 12.658924 7.060050 7.987536 46 H 4.895008 7.392172 10.139802 3.947893 5.952647 47 H 6.782489 10.818831 14.519683 8.513858 9.642886 48 H 7.109291 9.848857 12.403140 6.198727 8.058477 6 7 8 9 10 6 N 0.000000 7 N 5.086108 0.000000 8 N 6.936374 2.250005 0.000000 9 N 7.606619 10.640071 12.606962 0.000000 10 C 3.216687 2.982713 4.496953 10.349903 0.000000 11 C 2.491210 4.462689 5.936505 10.037333 1.559778 12 C 3.547756 2.433840 3.607640 10.364687 1.545770 13 C 4.662618 3.414854 4.395572 11.798545 1.534867 14 C 3.024346 5.387509 7.022744 10.091612 2.551549 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503372 4.284758 4.648953 12.889431 2.569216 17 C 5.496463 3.706556 4.730297 12.203350 2.549174 18 C 1.379944 5.997653 7.738447 6.860809 4.434170 19 C 6.833884 5.204268 5.194793 14.190379 3.858991 20 C 6.829038 4.725100 5.264757 13.560276 3.840554 21 C 6.024538 2.196521 1.320053 12.195807 3.602613 22 C 2.309579 6.497131 7.943004 7.766671 4.815494 23 C 7.382333 5.362226 5.460615 14.471755 4.324852 24 C 2.457185 6.696883 8.571223 5.386515 5.537196 25 C 6.389275 1.319905 1.353287 11.668251 4.129641 26 C 3.741228 7.889610 9.654201 4.826546 6.828458 27 C 2.830045 6.464187 8.520460 4.829514 5.580100 28 C 4.874758 8.733866 10.565427 3.505536 7.920733 29 C 4.213303 7.466171 9.536902 3.508047 6.869396 30 C 5.067518 8.548011 10.515056 2.591444 7.942334 31 C 6.467559 9.675870 11.647929 1.157166 9.262376 32 H 3.324527 4.974928 6.090338 10.929919 2.141021 33 H 2.927086 2.737088 4.160668 9.380689 2.157690 34 H 4.017216 3.305957 3.916624 11.038441 2.189878 35 H 2.791844 5.289304 7.165925 9.303367 2.824367 36 H 4.060102 5.511334 6.982409 11.051282 2.769474 37 H 3.260329 6.392720 7.981136 10.143919 3.499912 38 H 3.774065 1.948028 4.079963 9.663176 1.941808 39 H 5.275914 3.568221 4.980930 11.509329 2.712315 40 H 7.561091 6.033647 5.737527 15.024129 4.719589 41 H 7.577486 5.307973 5.861060 13.982482 4.712732 42 H 6.367783 3.225841 2.147864 12.796097 4.009177 43 H 3.351606 7.358430 8.687284 7.734501 5.835513 44 H 7.101852 2.100456 2.148729 11.838317 4.965703 45 H 4.101079 8.320007 9.929537 5.628078 7.127240 46 H 2.447079 5.699308 7.841396 5.649220 4.787564 47 H 5.840710 9.693054 11.449693 3.485115 8.903831 48 H 4.842163 7.581334 9.713839 3.489397 7.188391 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080929 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839541 4.480429 17 C 3.565002 3.642735 1.393762 3.629641 4.919931 18 C 3.675779 4.427140 5.906568 4.279191 2.219739 19 C 4.431507 4.393605 2.446737 4.857957 5.814653 20 C 4.735191 4.803305 2.435136 4.685995 6.167029 21 C 4.902048 2.535276 3.618911 6.123388 5.429186 22 C 3.916048 4.579155 6.194220 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189348 6.518351 24 C 4.940432 5.536914 7.038972 5.331912 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167122 6.686937 8.335229 6.594928 4.727563 27 C 5.213717 5.756932 7.038789 5.382965 4.116096 28 C 7.355703 7.803468 9.433180 7.669678 5.972980 29 C 6.573778 7.020163 8.305221 6.651775 5.500028 30 C 7.534403 7.952652 9.424001 7.698215 6.299844 31 C 8.913260 9.275569 10.725585 9.009073 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143346 2.580824 34 H 2.759203 1.088562 2.833631 4.233313 3.104931 35 H 2.162840 4.171542 3.551866 1.089514 2.740573 36 H 2.173435 4.244858 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772058 3.757178 39 H 3.754303 3.879388 2.126869 3.632153 4.951604 40 H 5.141136 5.074106 3.422019 5.636631 6.450428 41 H 5.619713 5.714105 3.420740 5.390117 7.028473 42 H 5.089134 2.874171 3.928316 6.399850 5.605362 43 H 4.950541 5.459985 7.196489 5.791726 3.496410 44 H 6.496733 4.463948 5.020057 7.290915 7.000549 45 H 6.353206 6.880578 8.607982 6.893732 4.856513 46 H 4.557371 5.139022 6.185359 4.630840 3.704620 47 H 8.295853 8.714925 10.420351 8.640676 6.870248 48 H 7.035104 7.438069 8.547816 6.985671 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822987 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736309 4.310484 6.802342 4.494537 4.988313 22 C 6.648291 7.298992 1.365074 7.994783 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900639 7.800650 1.474503 9.251729 9.167428 25 C 4.866888 4.342547 7.253163 5.534447 5.064558 26 C 9.114140 9.158354 2.509402 10.477518 10.520470 27 C 8.087825 7.571484 2.481297 9.393152 8.944838 28 C 10.304482 10.148408 3.777946 11.661778 11.524999 29 C 9.405524 8.737005 3.759523 10.694428 10.101095 30 C 10.439453 9.964180 4.269390 11.764702 11.339261 31 C 11.787767 11.184376 5.703650 13.099172 12.550641 32 H 2.731918 3.837789 4.309580 3.952576 4.797542 33 H 4.128813 4.489837 3.605672 5.458305 5.741873 34 H 2.887871 4.129997 4.747985 4.162403 5.119905 35 H 4.569593 3.850065 4.088660 5.592997 5.005574 36 H 3.391540 3.002030 5.344935 4.173264 3.848720 37 H 4.554642 4.627864 4.298086 5.514634 5.573660 38 H 4.021843 2.914376 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630480 1.082310 3.406047 41 H 3.832695 2.164024 8.929254 3.394033 1.083077 42 H 3.669583 4.803003 7.064703 4.354986 5.361129 43 H 7.567519 8.338517 2.208185 8.902143 9.583408 44 H 5.752688 4.892443 7.967904 6.315100 5.520073 45 H 9.242170 9.552520 2.738802 10.605498 10.886773 46 H 7.318886 6.606586 2.665639 8.581644 7.970604 47 H 11.238946 11.180435 4.653034 12.603908 12.554989 48 H 9.739589 8.814000 4.626657 10.975825 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871176 0.000000 23 C 5.046455 8.836928 0.000000 24 C 7.780552 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596327 7.929391 0.000000 26 C 8.848229 3.028592 11.093498 1.398904 9.072990 27 C 7.897223 3.766956 9.746089 1.398316 7.685982 28 C 9.869645 4.409652 12.195004 2.419412 9.880166 29 C 9.024070 4.948627 10.978596 2.418901 8.619013 30 C 9.952738 5.211614 12.147111 2.795073 9.676946 31 C 11.175495 6.622376 13.421367 4.229350 10.747298 32 H 4.942140 4.218151 4.817568 5.690650 6.035911 33 H 3.202003 3.834562 6.119974 4.612897 3.872317 34 H 2.647508 4.585005 5.105702 6.003170 4.137294 35 H 6.396327 4.855754 5.746904 4.889896 6.521386 36 H 6.154743 5.777783 4.339023 6.393325 6.578679 37 H 7.004295 4.627603 5.941661 5.361502 7.592478 38 H 3.701543 5.678118 5.130482 5.604611 3.168739 39 H 4.705649 7.289019 3.369156 7.430906 4.301061 40 H 4.995251 8.488584 2.159434 9.961155 6.273250 41 H 5.779841 9.434881 2.139224 9.848304 5.540070 42 H 1.080634 6.926519 5.144332 8.160158 3.147575 43 H 7.610360 1.079206 9.807588 2.942073 8.491253 44 H 3.132766 8.509969 6.183729 8.503906 1.080562 45 H 9.030845 2.733196 11.338004 2.159269 9.483338 46 H 7.265185 4.026329 8.837773 2.141366 6.942115 47 H 10.738992 5.071799 13.186825 3.402283 10.811032 48 H 9.324050 5.888745 11.129041 3.401798 8.685212 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808581 6.135681 8.073649 7.512901 8.385548 33 H 5.714963 4.877265 6.800954 6.111607 6.975195 34 H 7.044329 6.433076 8.253277 7.736694 8.562662 35 H 6.212246 4.690076 7.152691 5.873124 7.010991 36 H 7.674929 6.365817 8.732590 7.602631 8.704868 37 H 6.501415 5.569679 7.601664 6.818348 7.743706 38 H 6.939711 5.223830 7.781767 6.292935 7.503834 39 H 8.818115 7.022829 9.700391 8.095750 9.382638 40 H 11.127637 10.211744 12.360985 11.540415 12.554157 41 H 11.225874 9.498053 12.158837 10.577493 11.867474 42 H 9.157790 8.441545 10.260416 9.624766 10.476453 43 H 2.919311 4.307850 4.252979 5.307680 5.288934 44 H 9.647205 8.110088 10.342922 8.920626 10.012850 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292644 3.274573 0.000000 34 H 9.925573 2.612024 1.778364 0.000000 35 H 8.257579 3.057097 4.236966 4.729415 0.000000 36 H 9.988263 2.501875 4.715129 4.538869 1.774128 37 H 9.058884 2.479465 4.852996 4.875062 1.772712 38 H 8.669457 4.038251 2.590201 3.468253 3.464099 39 H 10.533626 4.296513 4.529728 4.590443 3.534863 40 H 13.915563 4.479598 6.133072 4.638601 6.465420 41 H 13.016404 5.775436 6.598262 6.122232 5.566815 42 H 11.746212 4.901629 3.585899 2.547583 6.828762 43 H 6.629021 5.152922 4.678668 5.370258 5.910136 44 H 10.984962 6.968269 4.767686 5.189341 7.121371 45 H 4.580976 6.840422 5.934041 7.074798 6.670512 46 H 4.598005 5.564143 4.373620 5.917256 3.842636 47 H 2.671442 8.952583 7.697088 9.098725 8.168284 48 H 2.673004 8.039927 6.590126 8.252918 6.095039 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973578 4.807042 0.000000 39 H 3.136762 4.686483 2.431168 0.000000 40 H 4.982716 6.165452 6.055316 4.945805 0.000000 41 H 4.509613 6.275369 4.785731 2.500557 4.291371 42 H 6.422499 7.178462 4.529585 5.371296 4.634879 43 H 6.812819 5.587284 6.673636 8.349918 9.327432 44 H 7.261961 8.341006 3.693477 4.687900 7.088112 45 H 7.980169 6.702355 7.475580 9.323999 11.166263 46 H 5.540260 4.967491 4.298730 6.001534 9.453438 47 H 9.715413 8.509977 8.816646 10.758849 13.264944 48 H 7.851196 7.238160 6.366008 8.066117 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241018 0.000000 43 H 10.479563 7.593002 0.000000 44 H 5.807360 4.162743 9.320945 0.000000 45 H 11.662260 9.216731 2.261779 10.139988 0.000000 46 H 8.478397 7.876668 4.774547 7.340679 4.286962 47 H 13.210006 11.081681 4.705400 11.281248 2.454514 48 H 10.520677 10.016855 6.327693 8.865449 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418362063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1621 968. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000300 -0.000001414 -0.000001110 2 9 0.000000194 -0.000001117 -0.000000344 3 9 -0.000000093 0.000000421 0.000000029 4 8 -0.000000144 0.000000693 0.000000183 5 7 -0.000000055 -0.000000456 0.000001263 6 7 0.000000104 0.000000062 -0.000000656 7 7 -0.000000312 -0.000000052 0.000001698 8 7 -0.000000077 -0.000000290 0.000002383 9 7 -0.000000073 0.000001437 -0.000000101 10 6 -0.000000002 -0.000000061 0.000000150 11 6 0.000000085 -0.000000103 -0.000000695 12 6 -0.000000069 -0.000000527 0.000000572 13 6 -0.000000034 0.000000092 -0.000000042 14 6 0.000000071 0.000000419 -0.000001287 15 6 0.000000078 -0.000000591 -0.000000620 16 6 0.000000037 -0.000000510 0.000000006 17 6 -0.000000073 0.000000753 0.000000235 18 6 0.000000085 -0.000000471 -0.000000670 19 6 0.000000148 -0.000000342 -0.000000073 20 6 -0.000000207 0.000000877 0.000000173 21 6 0.000000214 -0.000001138 0.000001757 22 6 0.000000290 -0.000001224 -0.000000840 23 6 -0.000000011 0.000000329 -0.000000043 24 6 0.000000045 -0.000000098 -0.000000622 25 6 -0.000000259 0.000000038 0.000002268 26 6 0.000000231 -0.000000452 -0.000000695 27 6 -0.000000029 0.000000648 -0.000000368 28 6 0.000000093 0.000000020 -0.000000730 29 6 0.000000068 0.000001004 -0.000000068 30 6 0.000000028 0.000000711 -0.000000374 31 6 -0.000000552 0.000000816 -0.000000006 32 1 0.000000187 -0.000000634 -0.000000951 33 1 -0.000000010 -0.000000645 0.000000631 34 1 0.000000138 -0.000001153 0.000000395 35 1 -0.000000030 0.000000910 -0.000001086 36 1 0.000000014 0.000000662 -0.000001279 37 1 0.000000107 0.000000308 -0.000001815 38 1 -0.000000148 0.000000677 0.000000788 39 1 -0.000000190 0.000001195 0.000000275 40 1 0.000000128 -0.000000824 -0.000000247 41 1 -0.000000235 0.000001419 0.000000270 42 1 0.000000054 -0.000001376 0.000001643 43 1 0.000000320 -0.000001596 -0.000000955 44 1 -0.000000318 0.000000486 0.000002692 45 1 0.000000211 -0.000001011 -0.000000902 46 1 -0.000000118 0.000000888 -0.000000209 47 1 0.000000063 -0.000000342 -0.000000685 48 1 -0.000000254 0.000001562 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000745 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 0.000000103 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 20 62 DE= -4.77D-11 DEPred=-7.93D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00123 0.00274 0.00326 0.00359 0.00566 Eigenvalues --- 0.00678 0.00977 0.01159 0.01528 0.01581 Eigenvalues --- 0.01822 0.01889 0.02014 0.02103 0.02123 Eigenvalues --- 0.02173 0.02191 0.02206 0.02218 0.02227 Eigenvalues --- 0.02228 0.02237 0.02250 0.02260 0.02273 Eigenvalues --- 0.02303 0.02310 0.02329 0.02402 0.02474 Eigenvalues --- 0.02533 0.02794 0.02920 0.03505 0.03918 Eigenvalues --- 0.04900 0.04962 0.05200 0.05470 0.05600 Eigenvalues --- 0.05677 0.05872 0.06050 0.06583 0.06798 Eigenvalues --- 0.07438 0.08243 0.08338 0.09423 0.12271 Eigenvalues --- 0.13504 0.14562 0.15117 0.15877 0.15988 Eigenvalues --- 0.15990 0.15999 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16068 0.16146 0.16550 0.16872 Eigenvalues --- 0.17971 0.19073 0.20714 0.21841 0.22138 Eigenvalues --- 0.22657 0.22802 0.23183 0.23818 0.24049 Eigenvalues --- 0.24249 0.24623 0.24804 0.24991 0.25085 Eigenvalues --- 0.25207 0.25846 0.26207 0.26854 0.27674 Eigenvalues --- 0.27868 0.28631 0.29117 0.30878 0.31374 Eigenvalues --- 0.31981 0.32699 0.33963 0.34510 0.34608 Eigenvalues --- 0.34677 0.34774 0.34820 0.34969 0.35242 Eigenvalues --- 0.35474 0.35511 0.35530 0.35623 0.35676 Eigenvalues --- 0.35718 0.35746 0.35784 0.36002 0.36164 Eigenvalues --- 0.36376 0.40116 0.42173 0.42688 0.42800 Eigenvalues --- 0.43172 0.43837 0.45051 0.45733 0.46298 Eigenvalues --- 0.46751 0.47071 0.47610 0.48017 0.48223 Eigenvalues --- 0.48629 0.49232 0.49765 0.50772 0.52126 Eigenvalues --- 0.52806 0.53412 0.55445 0.56508 0.61531 Eigenvalues --- 0.63252 0.66455 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.68738847D-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: 0.46833 0.53167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 -0.00000 0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 -0.00000 0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 0.00000 1.89087 A36 1.98288 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3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.655109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756077 2.566255 2 9 0 -3.543377 -1.064389 1.751923 3 9 0 -7.013226 -1.084952 -1.384328 4 8 0 -0.862909 0.247598 -1.285240 5 7 0 -2.102850 2.038667 0.692624 6 7 0 1.537946 -1.033569 0.245858 7 7 0 -1.813316 2.731622 -0.432878 8 7 0 -3.461640 3.752076 0.709147 9 7 0 8.616640 1.011369 -1.643848 10 6 0 -1.550181 -0.226193 -0.152439 11 6 0 -0.892480 -1.580438 0.255430 12 6 0 -1.404831 0.801796 0.992775 13 6 0 -3.031916 -0.458064 -0.478803 14 6 0 -0.804412 -2.536407 -0.938022 15 6 0 0.471518 -1.408357 0.874410 16 6 0 -3.957968 -0.864479 0.476865 17 6 0 -3.518065 -0.274834 -1.772116 18 6 0 2.642580 -0.990295 1.071785 19 6 0 -5.295657 -1.082348 0.208415 20 6 0 -4.853729 -0.481090 -2.094462 21 6 0 -3.089125 2.662025 1.353787 22 6 0 2.397829 -1.348115 2.366192 23 6 0 -5.720269 -0.881220 -1.093529 24 6 0 3.937124 -0.570123 0.504539 25 6 0 -2.655594 3.746361 -0.377887 26 6 0 5.120658 -0.636189 1.247382 27 6 0 3.989593 -0.091582 -0.808296 28 6 0 6.324528 -0.230068 0.700046 29 6 0 5.189446 0.316179 -1.365553 30 6 0 6.364491 0.249936 -0.612524 31 6 0 7.610697 0.671274 -1.184011 32 1 0 -1.541918 -2.019597 1.017008 33 1 0 -0.345643 1.026691 1.126229 34 1 0 -1.811763 0.414552 1.925200 35 1 0 -0.142169 -2.124447 -1.698787 36 1 0 -1.790173 -2.697953 -1.378317 37 1 0 -0.409424 -3.502347 -0.615979 38 1 0 -1.040491 1.204220 -1.362709 39 1 0 -2.815929 0.030275 -2.537551 40 1 0 -5.977900 -1.396735 0.987582 41 1 0 -5.224089 -0.337068 -3.102007 42 1 0 -3.493182 2.294121 2.286072 43 1 0 3.083711 -1.389004 3.198405 44 1 0 -2.683367 4.505140 -1.146715 45 1 0 5.108735 -1.015469 2.262787 46 1 0 3.072998 -0.043875 -1.382733 47 1 0 7.237115 -0.285497 1.282084 48 1 0 5.221884 0.687698 -2.383283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628551 4.258001 6.293799 0.000000 5 N 5.099218 3.581366 6.179200 2.942334 0.000000 6 N 2.557395 5.299908 8.705326 3.122459 4.784729 7 N 5.971795 4.709158 6.520013 2.792879 1.353061 8 N 7.173329 4.928732 6.355568 4.797119 2.186860 9 N 9.348713 12.794765 15.771957 9.517026 11.019161 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355930 2.390868 3.841101 12 C 3.691360 2.938083 6.376876 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111516 6.391814 2.806183 5.027549 15 C 1.748212 4.124042 7.824825 3.031001 4.306088 16 C 5.219899 1.355589 3.584307 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223676 9.963737 4.401863 5.642471 19 C 6.516361 2.335214 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656646 21 C 5.972010 3.775052 6.077473 4.213070 1.341063 22 C 1.717333 5.979612 10.134280 5.148948 5.875988 23 C 7.477727 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599879 11.123985 5.187706 6.581979 25 C 7.105377 5.335500 6.583576 4.034644 2.089913 26 C 4.708383 8.689270 12.424107 6.557311 7.722803 27 C 4.970610 8.015404 11.062578 4.887667 6.626355 28 C 6.081072 9.958819 13.526682 7.471866 8.727423 29 C 6.287752 9.374797 12.282863 6.053276 7.770498 30 C 6.763470 10.270536 13.466289 7.258641 8.752076 31 C 8.193881 11.663859 14.730363 8.484796 9.987218 32 H 2.772094 2.336314 6.047743 3.301753 4.109668 33 H 3.316592 3.871642 7.430922 2.586452 2.073617 34 H 3.412147 2.283808 6.344817 3.351883 2.059544 35 H 4.371213 4.959772 6.956355 2.513381 5.186004 36 H 4.780915 3.942164 5.466452 3.089458 5.179009 37 H 3.808037 4.623014 7.074205 3.836097 5.939947 38 H 5.232238 4.594774 6.396432 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330193 3.869903 40 H 6.911897 2.573242 2.606735 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760501 5.457607 42 H 5.866585 3.401092 6.105791 4.884758 2.130107 43 H 2.453444 6.790875 11.092432 6.193331 6.702856 44 H 8.044877 6.337300 7.074833 4.632486 3.131079 45 H 4.439776 8.667319 12.658919 7.060054 7.987498 46 H 4.895008 7.392153 10.139811 3.947888 5.952604 47 H 6.782489 10.818800 14.519680 8.513856 9.642829 48 H 7.109291 9.848833 12.403149 6.198717 8.058415 6 7 8 9 10 6 N 0.000000 7 N 5.086090 0.000000 8 N 6.936346 2.250005 0.000000 9 N 7.606620 10.640004 12.606859 0.000000 10 C 3.216679 2.982710 4.496959 10.349884 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547730 2.433840 3.607640 10.364630 1.545770 13 C 4.662615 3.414849 4.395585 11.798534 1.534867 14 C 3.024357 5.387503 7.022752 10.091636 2.551548 15 C 1.293372 4.906006 6.490541 8.862263 2.557185 16 C 5.503365 4.284753 4.648965 12.889413 2.569216 17 C 5.496467 3.706549 4.730312 12.203353 2.549174 18 C 1.379944 5.997640 7.738417 6.860810 4.434165 19 C 6.833879 5.204261 5.194806 14.190367 3.858991 20 C 6.829043 4.725092 5.264773 13.560284 3.840554 21 C 6.024509 2.196521 1.320053 12.195712 3.602620 22 C 2.309579 6.497137 7.942992 7.766671 4.815495 23 C 7.382334 5.362217 5.460630 14.471755 4.324852 24 C 2.457185 6.696853 8.571172 5.386515 5.537186 25 C 6.389254 1.319905 1.353287 11.668165 4.129643 26 C 3.741228 7.889577 9.654140 4.826546 6.828447 27 C 2.830045 6.464145 8.520400 4.829514 5.580086 28 C 4.874758 8.733821 10.565351 3.505536 7.920718 29 C 4.213302 7.466118 9.536827 3.508047 6.869380 30 C 5.067519 8.547957 10.514973 2.591444 7.942318 31 C 6.467560 9.675808 11.647835 1.157166 9.262358 32 H 3.324527 4.974929 6.090347 10.929922 2.141022 33 H 2.927052 2.737092 4.160664 9.380621 2.157690 34 H 4.017188 3.305957 3.916624 11.038382 2.189878 35 H 2.791853 5.289297 7.165931 9.303391 2.824368 36 H 4.060110 5.511323 6.982420 11.051305 2.769471 37 H 3.260348 6.392716 7.981143 10.143962 3.499911 38 H 3.774060 1.948025 4.079966 9.663147 1.941808 39 H 5.275922 3.568215 4.980943 11.509338 2.712315 40 H 7.561084 6.033640 5.737539 15.024113 4.719589 41 H 7.577495 5.307964 5.861077 13.982499 4.712732 42 H 6.367751 3.225841 2.147864 12.795996 4.009186 43 H 3.351606 7.358441 8.687275 7.734500 5.835516 44 H 7.101834 2.100456 2.148729 11.838232 4.965703 45 H 4.101081 8.319982 9.929482 5.628078 7.127232 46 H 2.447078 5.699269 7.841345 5.649220 4.787551 47 H 5.840711 9.693008 11.449613 3.485115 8.903816 48 H 4.842162 7.581275 9.713759 3.489398 7.188374 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155764 3.092110 1.391419 3.839552 4.480423 17 C 3.565002 3.642735 1.393762 3.629647 4.919934 18 C 3.675780 4.427117 5.906564 4.279199 2.219739 19 C 4.431508 4.393603 2.446737 4.857971 5.814648 20 C 4.735192 4.803304 2.435136 4.686005 6.167031 21 C 4.902054 2.535277 3.618924 6.123397 5.429179 22 C 3.916048 4.579150 6.194217 4.752286 2.437154 23 C 5.061239 5.080179 2.790016 5.189362 6.518350 24 C 4.940433 5.536878 7.038966 5.331925 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167124 6.686900 8.335221 6.594944 4.727564 27 C 5.213717 5.756890 7.038783 5.382981 4.116096 28 C 7.355705 7.803423 9.433171 7.669697 5.972980 29 C 6.573779 7.020115 8.305213 6.651794 5.500027 30 C 7.534404 7.952603 9.423991 7.698236 6.299845 31 C 8.913262 9.275515 10.725574 9.009096 7.715559 32 H 1.092992 2.824826 2.626011 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143341 2.580819 34 H 2.759203 1.088562 2.833630 4.233315 3.104920 35 H 2.162840 4.171537 3.551878 1.089514 2.740572 36 H 2.173435 4.244857 2.714435 1.091641 3.442831 37 H 2.164816 4.701550 4.020441 1.092139 2.717004 38 H 3.224066 2.417229 2.740483 3.772053 3.757184 39 H 3.754303 3.879388 2.126868 3.632154 4.951610 40 H 5.141137 5.074104 3.422018 5.636646 6.450421 41 H 5.619714 5.714104 3.420740 5.390126 7.028477 42 H 5.089142 2.874172 3.928335 6.399865 5.605353 43 H 4.950541 5.459983 7.196486 5.791725 3.496410 44 H 6.496734 4.463948 5.020058 7.290913 7.000550 45 H 6.353209 6.880546 8.607974 6.893747 4.856515 46 H 4.557370 5.138983 6.185355 4.630852 3.704619 47 H 8.295855 8.714880 10.420341 8.640696 6.870249 48 H 7.035104 7.438019 8.547808 6.985690 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628498 6.822991 0.000000 19 C 1.381646 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736323 4.310499 6.802309 4.494551 4.988328 22 C 6.648279 7.298995 1.365074 7.994771 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900626 7.800654 1.474503 9.251720 9.167433 25 C 4.866890 4.342550 7.253144 5.534448 5.064560 26 C 9.114124 9.158356 2.509402 10.477506 10.520474 27 C 8.087813 7.571490 2.481297 9.393145 8.944846 28 C 10.304465 10.148410 3.777946 11.661765 11.525004 29 C 9.405511 8.737010 3.759523 10.694421 10.101104 30 C 10.439437 9.964184 4.269390 11.764692 11.339268 31 C 11.787750 11.184380 5.703650 13.099161 12.550649 32 H 2.731914 3.837782 4.309580 3.952571 4.797535 33 H 4.128812 4.489837 3.605644 5.458303 5.741872 34 H 2.887869 4.129995 4.747956 4.162400 5.119903 35 H 4.569607 3.850081 4.088667 5.593016 5.005595 36 H 3.391557 3.002032 5.344941 4.173286 3.848729 37 H 4.554648 4.627866 4.298101 5.514644 5.573666 38 H 4.021842 2.914376 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.623004 3.863588 2.147196 40 H 2.150408 3.863338 8.630467 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669606 4.803024 7.064663 4.355011 5.361153 43 H 7.567506 8.338520 2.208185 8.902128 9.583408 44 H 5.752688 4.892443 7.967889 6.315098 5.520071 45 H 9.242154 9.552521 2.738803 10.605484 10.886774 46 H 7.318878 6.606593 2.665639 8.581641 7.970615 47 H 11.238927 11.180437 4.653034 12.603893 12.554992 48 H 9.739577 8.814006 4.626657 10.975820 10.147288 21 22 23 24 25 21 C 0.000000 22 C 6.871161 0.000000 23 C 5.046470 8.836922 0.000000 24 C 7.780500 2.537805 9.793664 0.000000 25 C 2.088642 7.682495 5.596327 7.929353 0.000000 26 C 8.848168 3.028592 11.093494 1.398904 9.072945 27 C 7.897164 3.766956 9.746092 1.398316 7.685933 28 C 9.869571 4.409652 12.195001 2.419412 9.880107 29 C 9.023998 4.948628 10.978599 2.418901 8.618949 30 C 9.952658 5.211614 12.147111 2.795073 9.676878 31 C 11.175406 6.622376 13.421367 4.229351 10.747219 32 H 4.942151 4.218150 4.817561 5.690650 6.035915 33 H 3.201998 3.834560 6.119972 4.612852 3.872317 34 H 2.647508 4.584990 5.105700 6.003130 4.137294 35 H 6.396333 4.855753 5.746926 4.889908 6.521385 36 H 6.154757 5.777783 4.339041 6.393336 6.578677 37 H 7.004303 4.627605 5.941670 5.361528 7.592478 38 H 3.701547 5.678130 5.130481 5.604602 3.168739 39 H 4.705662 7.289028 3.369156 7.430916 4.301064 40 H 4.995264 8.488567 2.159434 9.961141 6.273250 41 H 5.779856 9.434885 2.139224 9.848315 5.540071 42 H 1.080634 6.926494 5.144357 8.160099 3.147575 43 H 7.610345 1.079206 9.807580 2.942074 8.491257 44 H 3.132766 8.509974 6.183726 8.503872 1.080562 45 H 9.030789 2.733195 11.337998 2.159269 9.483300 46 H 7.265135 4.026330 8.837778 2.141366 6.942072 47 H 10.738913 5.071798 13.186820 3.402283 10.810970 48 H 9.323975 5.888745 11.129046 3.401798 8.685141 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808583 6.135681 8.073651 7.512902 8.385550 33 H 5.714918 4.877211 6.800900 6.111547 6.975135 34 H 7.044285 6.433032 8.253228 7.736644 8.562609 35 H 6.212260 4.690092 7.152708 5.873143 7.011011 36 H 7.674944 6.365830 8.732607 7.602647 8.704886 37 H 6.501444 5.569708 7.601699 6.818382 7.743743 38 H 6.939701 5.223813 7.781751 6.292912 7.503812 39 H 8.818124 7.022841 9.700400 8.095761 9.382648 40 H 11.127620 10.211734 12.360968 11.540404 12.554142 41 H 11.225883 9.498068 12.158849 10.577510 11.867489 42 H 9.157720 8.441482 10.260333 9.624690 10.476368 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647164 8.110042 10.342867 8.920565 10.012785 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292580 3.274580 0.000000 34 H 9.925516 2.612032 1.778364 0.000000 35 H 8.257601 3.057096 4.236955 4.729413 0.000000 36 H 9.988284 2.501876 4.715124 4.538874 1.774128 37 H 9.058925 2.479463 4.852993 4.875063 1.772712 38 H 8.669431 4.038252 2.590202 3.468253 3.464095 39 H 10.533636 4.296507 4.529729 4.590443 3.534875 40 H 13.915548 4.479594 6.133070 4.638598 6.465439 41 H 13.016421 5.775429 6.598262 6.122230 5.566836 42 H 11.746117 4.901645 3.585892 2.547583 6.828773 43 H 6.629021 5.152920 4.678671 5.370246 5.910133 44 H 10.984884 6.968271 4.767687 5.189341 7.121369 45 H 4.580976 6.840425 5.934005 7.074759 6.670524 46 H 4.598005 5.564142 4.373569 5.917218 3.842651 47 H 2.671442 8.952585 7.697035 9.098674 8.168302 48 H 2.673004 8.039927 6.590063 8.252867 6.095059 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973565 4.807039 0.000000 39 H 3.136754 4.686483 2.431168 0.000000 40 H 4.982740 6.165463 6.055315 4.945805 0.000000 41 H 4.509619 6.275375 4.785730 2.500557 4.291370 42 H 6.422522 7.178475 4.529589 5.371314 4.634903 43 H 6.812818 5.587284 6.673651 8.349928 9.327411 44 H 7.261955 8.341004 3.693476 4.687901 7.088110 45 H 7.980183 6.702382 7.475575 9.324008 11.166243 46 H 5.540269 4.967514 4.298713 6.001546 9.453432 47 H 9.715432 8.510013 8.816630 10.758858 13.264924 48 H 7.851212 7.238194 6.365980 8.066129 11.880351 41 42 43 44 45 41 H 0.000000 42 H 6.241040 0.000000 43 H 10.479566 7.592977 0.000000 44 H 5.807358 4.162743 9.320955 0.000000 45 H 11.662268 9.216665 2.261776 10.139955 0.000000 46 H 8.478414 7.876616 4.774549 7.340639 4.286961 47 H 13.210016 11.081593 4.705399 11.281190 2.454514 48 H 10.520696 10.016778 6.327694 8.865380 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427120942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3428 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000326 -0.000001373 -0.000000979 2 9 0.000000158 -0.000001149 -0.000000260 3 9 -0.000000013 0.000000381 0.000000018 4 8 -0.000000022 0.000000642 0.000000216 5 7 0.000000084 -0.000000641 0.000001421 6 7 0.000000205 0.000000031 -0.000000779 7 7 -0.000000170 0.000000169 0.000001689 8 7 -0.000000234 -0.000000541 0.000002211 9 7 -0.000000054 0.000001316 -0.000000158 10 6 -0.000000067 0.000000049 0.000000070 11 6 0.000000044 -0.000000209 -0.000000679 12 6 0.000000028 -0.000000608 0.000000679 13 6 -0.000000004 0.000000112 0.000000020 14 6 0.000000087 0.000000432 -0.000001274 15 6 0.000000047 -0.000000525 -0.000000620 16 6 -0.000000100 -0.000000485 -0.000000133 17 6 -0.000000127 0.000000769 0.000000205 18 6 0.000000057 -0.000000579 -0.000000698 19 6 0.000000267 -0.000000393 0.000000000 20 6 -0.000000163 0.000000896 0.000000179 21 6 -0.000000003 -0.000000965 0.000001711 22 6 0.000000215 -0.000001117 -0.000000833 23 6 -0.000000100 0.000000312 -0.000000053 24 6 0.000000024 -0.000000044 -0.000000582 25 6 -0.000000297 0.000000242 0.000002372 26 6 0.000000225 -0.000000427 -0.000000610 27 6 -0.000000025 0.000000659 -0.000000423 28 6 0.000000141 -0.000000086 -0.000000559 29 6 -0.000000105 0.000001001 -0.000000188 30 6 -0.000000008 0.000000651 -0.000000393 31 6 -0.000000444 0.000000956 -0.000000005 32 1 0.000000211 -0.000000590 -0.000000961 33 1 0.000000023 -0.000000654 0.000000635 34 1 0.000000160 -0.000001136 0.000000376 35 1 -0.000000027 0.000000913 -0.000001121 36 1 0.000000041 0.000000661 -0.000001262 37 1 0.000000105 0.000000322 -0.000001803 38 1 -0.000000234 0.000000656 0.000000791 39 1 -0.000000199 0.000001246 0.000000274 40 1 0.000000125 -0.000000855 -0.000000256 41 1 -0.000000244 0.000001417 0.000000252 42 1 0.000000078 -0.000001433 0.000001552 43 1 0.000000300 -0.000001596 -0.000000958 44 1 -0.000000287 0.000000458 0.000002706 45 1 0.000000229 -0.000000972 -0.000000929 46 1 -0.000000093 0.000000914 -0.000000199 47 1 0.000000084 -0.000000365 -0.000000683 48 1 -0.000000247 0.000001541 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000742 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 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 20 63 DE= -1.46D-11 DEPred=-4.66D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00131 0.00273 0.00298 0.00350 0.00561 Eigenvalues --- 0.00588 0.01004 0.01184 0.01522 0.01587 Eigenvalues --- 0.01836 0.01892 0.01984 0.02107 0.02121 Eigenvalues --- 0.02173 0.02188 0.02204 0.02210 0.02225 Eigenvalues --- 0.02228 0.02237 0.02249 0.02262 0.02276 Eigenvalues --- 0.02303 0.02310 0.02337 0.02402 0.02476 Eigenvalues --- 0.02537 0.02758 0.02915 0.03515 0.03926 Eigenvalues --- 0.04896 0.04948 0.05234 0.05473 0.05600 Eigenvalues --- 0.05678 0.05890 0.06065 0.06604 0.06866 Eigenvalues --- 0.07420 0.08268 0.08331 0.09366 0.12296 Eigenvalues --- 0.13501 0.14425 0.15183 0.15945 0.15989 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16021 0.16077 0.16150 0.16629 0.16913 Eigenvalues --- 0.17930 0.19119 0.21002 0.21744 0.22016 Eigenvalues --- 0.22629 0.22802 0.23184 0.23826 0.24127 Eigenvalues --- 0.24194 0.24623 0.24781 0.24974 0.25004 Eigenvalues --- 0.25115 0.25830 0.26230 0.26836 0.27616 Eigenvalues --- 0.27867 0.28659 0.29178 0.30930 0.31393 Eigenvalues --- 0.31999 0.32735 0.33937 0.34543 0.34633 Eigenvalues --- 0.34724 0.34811 0.34836 0.34976 0.35264 Eigenvalues --- 0.35486 0.35511 0.35548 0.35627 0.35683 Eigenvalues --- 0.35733 0.35739 0.35785 0.36003 0.36182 Eigenvalues --- 0.36371 0.40127 0.42183 0.42524 0.42838 Eigenvalues --- 0.43118 0.43629 0.45042 0.45766 0.46338 Eigenvalues --- 0.46783 0.47072 0.47638 0.48047 0.48180 Eigenvalues --- 0.48595 0.49299 0.49735 0.50693 0.52066 Eigenvalues --- 0.52827 0.53390 0.55446 0.56499 0.61558 Eigenvalues --- 0.63677 0.66710 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.47736224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74866 0.25134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55692 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.281160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756066 2.566262 2 9 0 -3.543382 -1.064387 1.751922 3 9 0 -7.013221 -1.084963 -1.384339 4 8 0 -0.862907 0.247600 -1.285234 5 7 0 -2.102855 2.038670 0.692624 6 7 0 1.537946 -1.033564 0.245862 7 7 0 -1.813316 2.731626 -0.432877 8 7 0 -3.461652 3.752074 0.709136 9 7 0 8.616640 1.011358 -1.643857 10 6 0 -1.550181 -0.226190 -0.152435 11 6 0 -0.892480 -1.580433 0.255438 12 6 0 -1.404835 0.801801 0.992779 13 6 0 -3.031915 -0.458063 -0.478802 14 6 0 -0.804411 -2.536406 -0.938010 15 6 0 0.471519 -1.408350 0.874417 16 6 0 -3.957969 -0.864480 0.476863 17 6 0 -3.518061 -0.274836 -1.772117 18 6 0 2.642581 -0.990290 1.071788 19 6 0 -5.295656 -1.082353 0.208410 20 6 0 -4.853723 -0.481096 -2.094467 21 6 0 -3.089137 2.662025 1.353779 22 6 0 2.397833 -1.348106 2.366196 23 6 0 -5.720265 -0.881227 -1.093537 24 6 0 3.937126 -0.570121 0.504539 25 6 0 -2.655598 3.746361 -0.377892 26 6 0 5.120665 -0.636217 1.247371 27 6 0 3.989588 -0.091555 -0.808287 28 6 0 6.324535 -0.230099 0.700032 29 6 0 5.189441 0.316203 -1.365546 30 6 0 6.364492 0.249931 -0.612529 31 6 0 7.610698 0.671266 -1.184019 32 1 0 -1.541916 -2.019590 1.017019 33 1 0 -0.345648 1.026697 1.126236 34 1 0 -1.811771 0.414557 1.925202 35 1 0 -0.142166 -2.124449 -1.698776 36 1 0 -1.790171 -2.697954 -1.378305 37 1 0 -0.409422 -3.502345 -0.615963 38 1 0 -1.040490 1.204222 -1.362705 39 1 0 -2.815922 0.030273 -2.537550 40 1 0 -5.977902 -1.396742 0.987574 41 1 0 -5.224080 -0.337076 -3.102013 42 1 0 -3.493200 2.294120 2.286061 43 1 0 3.083716 -1.388991 3.198409 44 1 0 -2.683368 4.505140 -1.146720 45 1 0 5.108747 -1.015520 2.262766 46 1 0 3.072989 -0.043826 -1.382715 47 1 0 7.237127 -0.285552 1.282060 48 1 0 5.221874 0.687743 -2.383269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099220 3.581368 6.179203 2.942334 0.000000 6 N 2.557395 5.299911 8.705324 3.122456 4.784732 7 N 5.971795 4.709161 6.520019 2.792880 1.353061 8 N 7.173334 4.928731 6.355565 4.797117 2.186860 9 N 9.348712 12.794771 15.771952 9.517024 11.019170 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390869 3.841100 12 C 3.691362 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908877 4.111513 6.391809 2.806185 5.027549 15 C 1.748212 4.124046 7.824825 3.030999 4.306089 16 C 5.219905 1.355589 3.584306 3.731101 3.451996 17 C 6.257887 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223682 9.963736 4.401860 5.642476 19 C 6.516367 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972015 3.775050 6.077470 4.213068 1.341063 22 C 1.717333 5.979620 10.134283 5.148946 5.875992 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599885 11.123984 5.187704 6.581986 25 C 7.105378 5.335501 6.583579 4.034643 2.089913 26 C 4.708383 8.689282 12.424108 6.557313 7.722824 27 C 4.970609 8.015404 11.062572 4.887659 6.626346 28 C 6.081071 9.958830 13.526682 7.471867 8.727444 29 C 6.287751 9.374798 12.282857 6.053269 7.770492 30 C 6.763470 10.270542 13.466285 7.258638 8.752085 31 C 8.193880 11.663864 14.730359 8.484793 9.987227 32 H 2.772095 2.336313 6.047745 3.301753 4.109666 33 H 3.316591 3.871642 7.430923 2.586453 2.073617 34 H 3.412152 2.283808 6.344817 3.351883 2.059544 35 H 4.371210 4.959770 6.956349 2.513384 5.186005 36 H 4.780914 3.942158 5.466445 3.089461 5.179008 37 H 3.808035 4.623010 7.074199 3.836099 5.939946 38 H 5.232236 4.594775 6.396432 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330192 3.869903 40 H 6.911905 2.573242 2.606734 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760501 5.457608 42 H 5.866593 3.401087 6.105783 4.884756 2.130107 43 H 2.453444 6.790885 11.092436 6.193328 6.702861 44 H 8.044877 6.337302 7.074839 4.632485 3.131079 45 H 4.439776 8.667334 12.658922 7.060058 7.987529 46 H 4.895007 7.392148 10.139802 3.947873 5.952578 47 H 6.782489 10.818814 14.519682 8.513859 9.642858 48 H 7.109290 9.848831 12.403141 6.198707 8.058398 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936350 2.250005 0.000000 9 N 7.606619 10.640008 12.606873 0.000000 10 C 3.216679 2.982711 4.496956 10.349885 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547734 2.433840 3.607640 10.364639 1.545770 13 C 4.662614 3.414852 4.395581 11.798533 1.534867 14 C 3.024355 5.387505 7.022750 10.091633 2.551549 15 C 1.293373 4.906006 6.490542 8.862262 2.557185 16 C 5.503366 4.284757 4.648963 12.889415 2.569216 17 C 5.496464 3.706553 4.730307 12.203348 2.549174 18 C 1.379944 5.997641 7.738424 6.860809 4.434166 19 C 6.833879 5.204266 5.194804 14.190367 3.858991 20 C 6.829041 4.725096 5.264768 13.560278 3.840554 21 C 6.024513 2.196521 1.320054 12.195727 3.602617 22 C 2.309579 6.497138 7.943000 7.766670 4.815497 23 C 7.382332 5.362222 5.460627 14.471751 4.324852 24 C 2.457185 6.696855 8.571181 5.386514 5.537187 25 C 6.389254 1.319905 1.353287 11.668173 4.129642 26 C 3.741227 7.889594 9.654169 4.826545 6.828453 27 C 2.830046 6.464130 8.520390 4.829514 5.580082 28 C 4.874757 8.733838 10.565380 3.505535 7.920724 29 C 4.213303 7.466106 9.536820 3.508046 6.869377 30 C 5.067518 8.547960 10.514985 2.591443 7.942319 31 C 6.467559 9.675812 11.647848 1.157166 9.262359 32 H 3.324527 4.974928 6.090344 10.929921 2.141021 33 H 2.927057 2.737091 4.160665 9.380632 2.157690 34 H 4.017193 3.305957 3.916625 11.038393 2.189877 35 H 2.791850 5.289301 7.165930 9.303386 2.824369 36 H 4.060108 5.511326 6.982416 11.051300 2.769471 37 H 3.260347 6.392717 7.981140 10.143958 3.499911 38 H 3.774058 1.948025 4.079964 9.663147 1.941808 39 H 5.275918 3.568217 4.980938 11.509331 2.712315 40 H 7.561085 6.033645 5.737538 15.024115 4.719589 41 H 7.577491 5.307969 5.861071 13.982490 4.712732 42 H 6.367757 3.225841 2.147864 12.796014 4.009183 43 H 3.351606 7.358441 8.687283 7.734498 5.835517 44 H 7.101833 2.100456 2.148729 11.838237 4.965703 45 H 4.101078 8.320009 9.929525 5.628078 7.127240 46 H 2.447081 5.699236 7.841316 5.649219 4.787540 47 H 5.840710 9.693033 11.449653 3.485114 8.903824 48 H 4.842164 7.581252 9.713739 3.489397 7.188367 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839549 4.480425 17 C 3.565002 3.642735 1.393762 3.629646 4.919933 18 C 3.675779 4.427123 5.906565 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857966 5.814650 20 C 4.735192 4.803305 2.435136 4.686003 6.167031 21 C 4.902051 2.535276 3.618920 6.123394 5.429181 22 C 3.916048 4.579155 6.194219 4.752284 2.437154 23 C 5.061239 5.080180 2.790016 5.189358 6.518350 24 C 4.940432 5.536885 7.038967 5.331922 3.584672 25 C 5.646631 3.480457 4.222439 6.573720 6.157774 26 C 6.167122 6.686918 8.335225 6.594933 4.727562 27 C 5.213718 5.756885 7.038778 5.382987 4.116097 28 C 7.355703 7.803441 9.433174 7.669687 5.972979 29 C 6.573780 7.020113 8.305209 6.651799 5.500028 30 C 7.534404 7.952611 9.423991 7.698232 6.299844 31 C 8.913261 9.275523 10.725574 9.009092 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580819 34 H 2.759202 1.088562 2.833629 4.233314 3.104924 35 H 2.162840 4.171539 3.551876 1.089514 2.740571 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717003 38 H 3.224066 2.417229 2.740484 3.772055 3.757182 39 H 3.754303 3.879387 2.126868 3.632155 4.951609 40 H 5.141136 5.074106 3.422019 5.636641 6.450424 41 H 5.619714 5.714105 3.420740 5.390125 7.028476 42 H 5.089139 2.874171 3.928329 6.399860 5.605356 43 H 4.950541 5.459988 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020059 7.290913 7.000548 45 H 6.353205 6.880572 8.607981 6.893729 4.856512 46 H 4.557373 5.138966 6.185346 4.630869 3.704621 47 H 8.295853 8.714903 10.420347 8.640682 6.870248 48 H 7.035106 7.438010 8.547801 6.985701 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822989 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736320 4.310493 6.802317 4.494548 4.988323 22 C 6.648285 7.298996 1.365074 7.994776 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800651 1.474503 9.251721 9.167430 25 C 4.866892 4.342549 7.253147 5.534451 5.064561 26 C 9.114131 9.158356 2.509402 10.477511 10.520473 27 C 8.087811 7.571483 2.481297 9.393142 8.944839 28 C 10.304471 10.148409 3.777946 11.661770 11.525002 29 C 9.405509 8.737003 3.759523 10.694417 10.101097 30 C 10.439439 9.964180 4.269390 11.764692 11.339263 31 C 11.787752 11.184375 5.703649 13.099161 12.550643 32 H 2.731914 3.837784 4.309580 3.952572 4.797538 33 H 4.128813 4.489837 3.605651 5.458304 5.741873 34 H 2.887869 4.129995 4.747965 4.162400 5.119903 35 H 4.569604 3.850079 4.088662 5.593012 5.005591 36 H 3.391552 3.002031 5.344939 4.173279 3.848727 37 H 4.554644 4.627866 4.298098 5.514638 5.573664 38 H 4.021843 2.914376 4.930279 5.079692 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669599 4.803016 7.064674 4.355004 5.361144 43 H 7.567513 8.338520 2.208185 8.902135 9.583410 44 H 5.752691 4.892444 7.967890 6.315102 5.520074 45 H 9.242164 9.552523 2.738802 10.605491 10.886776 46 H 7.318871 6.606582 2.665639 8.581634 7.970605 47 H 11.238936 11.180437 4.653034 12.603899 12.554992 48 H 9.739572 8.813996 4.626657 10.975813 10.147278 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046466 8.836925 0.000000 24 C 7.780511 2.537805 9.793663 0.000000 25 C 2.088642 7.682498 5.596330 7.929357 0.000000 26 C 8.848196 3.028593 11.093496 1.398905 9.072967 27 C 7.897157 3.766955 9.746086 1.398316 7.685918 28 C 9.869599 4.409652 12.195002 2.419412 9.880129 29 C 9.023994 4.948626 10.978594 2.418901 8.618937 30 C 9.952671 5.211613 12.147108 2.795073 9.676885 31 C 11.175420 6.622375 13.421363 4.229350 10.747226 32 H 4.942147 4.218151 4.817563 5.690650 6.035914 33 H 3.202000 3.834563 6.119973 4.612861 3.872317 34 H 2.647508 4.584999 5.105699 6.003140 4.137294 35 H 6.396332 4.855750 5.746921 4.889904 6.521387 36 H 6.154752 5.777781 4.339035 6.393333 6.578677 37 H 7.004299 4.627602 5.941666 5.361524 7.592478 38 H 3.701544 5.678129 5.130482 5.604601 3.168739 39 H 4.705657 7.289026 3.369156 7.430911 4.301063 40 H 4.995263 8.488574 2.159433 9.961144 6.273253 41 H 5.779850 9.434885 2.139223 9.848311 5.540072 42 H 1.080634 6.926507 5.144349 8.160113 3.147575 43 H 7.610355 1.079206 9.807584 2.942073 8.491260 44 H 3.132766 8.509975 6.183731 8.503874 1.080562 45 H 9.030830 2.733197 11.338002 2.159268 9.483334 46 H 7.265110 4.026328 8.837770 2.141366 6.942038 47 H 10.738952 5.071799 13.186823 3.402283 10.811002 48 H 9.323960 5.888744 11.129038 3.401798 8.685117 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512903 8.385550 33 H 5.714940 4.877206 6.800921 6.111546 6.975145 34 H 7.044307 6.433030 8.253248 7.736645 8.562620 35 H 6.212247 4.690098 7.152697 5.873148 7.011007 36 H 7.674933 6.365835 8.732597 7.602651 8.704882 37 H 6.501428 5.569719 7.601685 6.818391 7.743740 38 H 6.939708 5.223802 7.781758 6.292903 7.503812 39 H 8.818121 7.022832 9.700397 8.095752 9.382642 40 H 11.127627 10.211732 12.360974 11.540403 12.554144 41 H 11.225880 9.498060 12.158845 10.577501 11.867482 42 H 9.157752 8.441478 10.260365 9.624689 10.476384 43 H 2.919312 4.307848 4.252978 5.307679 5.288932 44 H 9.647184 8.110024 10.342887 8.920549 10.012789 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292590 3.274576 0.000000 34 H 9.925526 2.612028 1.778364 0.000000 35 H 8.257597 3.057096 4.236959 4.729413 0.000000 36 H 9.988280 2.501876 4.715125 4.538871 1.774128 37 H 9.058921 2.479463 4.852993 4.875061 1.772712 38 H 8.669431 4.038252 2.590203 3.468253 3.464098 39 H 10.533629 4.296509 4.529729 4.590441 3.534875 40 H 13.915549 4.479595 6.133071 4.638598 6.465434 41 H 13.016412 5.775431 6.598262 6.122230 5.566833 42 H 11.746134 4.901639 3.585894 2.547583 6.828770 43 H 6.629019 5.152921 4.678674 5.370255 5.910130 44 H 10.984889 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840421 5.934035 7.074789 6.670504 46 H 4.598004 5.564146 4.373549 5.917205 3.842669 47 H 2.671442 8.952583 7.697062 9.098700 8.168286 48 H 2.673004 8.039929 6.590055 8.252861 6.095070 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807041 0.000000 39 H 3.136756 4.686484 2.431168 0.000000 40 H 4.982732 6.165457 6.055316 4.945805 0.000000 41 H 4.509617 6.275373 4.785731 2.500558 4.291370 42 H 6.422514 7.178470 4.529587 5.371306 4.634897 43 H 6.812817 5.587281 6.673649 8.349926 9.327420 44 H 7.261956 8.341004 3.693475 4.687901 7.088115 45 H 7.980166 6.702355 7.475588 9.324007 11.166253 46 H 5.540284 4.967540 4.298689 6.001534 9.453426 47 H 9.715418 8.509992 8.816641 10.758856 13.264933 48 H 7.851221 7.238211 6.365965 8.066117 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479567 7.592991 0.000000 44 H 5.807361 4.162743 9.320955 0.000000 45 H 11.662266 9.216710 2.261782 10.139987 0.000000 46 H 8.478404 7.876595 4.774545 7.340601 4.286961 47 H 13.210013 11.081636 4.705401 11.281220 2.454515 48 H 10.520685 10.016766 6.327690 8.865350 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425740653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3578 803. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000269 -0.000001377 -0.000000908 2 9 0.000000192 -0.000001151 -0.000000238 3 9 -0.000000091 0.000000394 -0.000000006 4 8 -0.000000113 0.000000652 0.000000297 5 7 0.000000021 -0.000000362 0.000001145 6 7 -0.000000046 -0.000000112 -0.000000516 7 7 -0.000000321 0.000000119 0.000001859 8 7 -0.000000124 -0.000000460 0.000002407 9 7 -0.000000320 0.000001276 -0.000000004 10 6 -0.000000017 -0.000000031 0.000000048 11 6 0.000000120 -0.000000193 -0.000000785 12 6 0.000000016 -0.000000585 0.000000599 13 6 0.000000002 0.000000080 0.000000069 14 6 0.000000022 0.000000489 -0.000001225 15 6 0.000000234 -0.000000420 -0.000000886 16 6 0.000000215 -0.000000440 -0.000000089 17 6 -0.000000150 0.000000779 0.000000120 18 6 0.000000260 -0.000000396 -0.000000679 19 6 -0.000000097 -0.000000399 -0.000000225 20 6 -0.000000114 0.000000895 0.000000148 21 6 -0.000000039 -0.000000984 0.000001756 22 6 0.000000245 -0.000001189 -0.000000981 23 6 0.000000008 0.000000296 0.000000105 24 6 0.000000062 -0.000000121 -0.000000545 25 6 -0.000000081 -0.000000073 0.000002149 26 6 -0.000000036 -0.000000391 -0.000000745 27 6 -0.000000097 0.000000536 -0.000000213 28 6 -0.000000001 -0.000000105 -0.000000398 29 6 -0.000000322 0.000000951 -0.000000316 30 6 -0.000000158 0.000000597 -0.000000221 31 6 0.000000347 0.000001172 -0.000000422 32 1 0.000000156 -0.000000653 -0.000000909 33 1 0.000000037 -0.000000646 0.000000623 34 1 0.000000125 -0.000001139 0.000000453 35 1 -0.000000025 0.000000906 -0.000001098 36 1 0.000000006 0.000000642 -0.000001286 37 1 0.000000139 0.000000306 -0.000001842 38 1 -0.000000185 0.000000678 0.000000772 39 1 -0.000000223 0.000001231 0.000000284 40 1 0.000000157 -0.000000838 -0.000000217 41 1 -0.000000210 0.000001420 0.000000293 42 1 0.000000044 -0.000001440 0.000001635 43 1 0.000000322 -0.000001598 -0.000000931 44 1 -0.000000355 0.000000510 0.000002723 45 1 0.000000239 -0.000000924 -0.000000878 46 1 -0.000000080 0.000000863 -0.000000243 47 1 0.000000157 -0.000000291 -0.000000636 48 1 -0.000000191 0.000001527 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002723 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000075 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 20 64 DE= 1.05D-11 DEPred=-6.28D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00177 0.00282 0.00345 0.00380 0.00551 Eigenvalues --- 0.00621 0.01000 0.01214 0.01532 0.01635 Eigenvalues --- 0.01834 0.01902 0.01988 0.02107 0.02122 Eigenvalues --- 0.02173 0.02189 0.02210 0.02211 0.02225 Eigenvalues --- 0.02228 0.02237 0.02248 0.02265 0.02276 Eigenvalues --- 0.02304 0.02310 0.02337 0.02457 0.02469 Eigenvalues --- 0.02539 0.02769 0.02941 0.03594 0.03939 Eigenvalues --- 0.04933 0.04946 0.05441 0.05481 0.05590 Eigenvalues --- 0.05654 0.05866 0.06110 0.06609 0.06866 Eigenvalues --- 0.07432 0.08300 0.08334 0.09398 0.11959 Eigenvalues --- 0.13361 0.14531 0.15193 0.15865 0.15989 Eigenvalues --- 0.15991 0.15999 0.16001 0.16004 0.16009 Eigenvalues --- 0.16010 0.16052 0.16154 0.16619 0.16889 Eigenvalues --- 0.18050 0.19238 0.20946 0.21776 0.22013 Eigenvalues --- 0.22647 0.22710 0.23220 0.23851 0.23996 Eigenvalues --- 0.24325 0.24551 0.24720 0.24858 0.25008 Eigenvalues --- 0.25113 0.25828 0.26246 0.26818 0.27636 Eigenvalues --- 0.27685 0.28702 0.29226 0.31022 0.31445 Eigenvalues --- 0.32053 0.32726 0.33976 0.34519 0.34642 Eigenvalues --- 0.34691 0.34809 0.34950 0.34978 0.35263 Eigenvalues --- 0.35495 0.35506 0.35553 0.35614 0.35648 Eigenvalues --- 0.35713 0.35752 0.35791 0.35969 0.36185 Eigenvalues --- 0.36402 0.39440 0.41974 0.42398 0.42912 Eigenvalues --- 0.43225 0.43546 0.45061 0.45827 0.46243 Eigenvalues --- 0.46923 0.47063 0.47574 0.48023 0.48222 Eigenvalues --- 0.48691 0.49302 0.49700 0.50753 0.52102 Eigenvalues --- 0.52716 0.53515 0.55588 0.56491 0.61639 Eigenvalues --- 0.62941 0.66747 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.28191487D-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= 1.76870381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00001 0.00001 3.30365 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57961 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71040 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00001 -0.00001 1.90347 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00001 0.00001 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21043 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21046 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00001 0.00001 3.13134 D5 -2.80331 0.00000 0.00000 -0.00003 -0.00003 -2.80334 D6 -0.72204 -0.00000 0.00000 -0.00003 -0.00003 -0.72207 D7 1.39997 -0.00000 0.00000 -0.00003 -0.00003 1.39994 D8 3.11147 0.00000 0.00000 -0.00001 -0.00001 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 -0.98771 D11 1.09961 0.00000 0.00000 -0.00000 -0.00000 1.09960 D12 -3.12181 -0.00000 0.00000 -0.00001 -0.00001 -3.12182 D13 2.11495 0.00000 0.00000 -0.00001 -0.00001 2.11494 D14 -2.08092 0.00000 0.00000 -0.00002 -0.00002 -2.08093 D15 -0.01915 0.00000 0.00000 -0.00002 -0.00002 -0.01917 D16 -0.00586 -0.00000 0.00000 -0.00000 -0.00000 -0.00586 D17 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D18 -3.11187 -0.00000 0.00000 0.00001 0.00001 -3.11186 D19 0.03484 -0.00000 0.00000 0.00001 0.00001 0.03485 D20 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D21 -3.12217 -0.00000 0.00000 -0.00000 -0.00000 -3.12218 D22 0.00245 0.00000 0.00000 0.00000 0.00000 0.00246 D23 -3.13353 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D24 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D28 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 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0.00000 0.00002 0.00002 1.14711 D48 -3.08592 0.00000 0.00000 0.00001 0.00001 -3.08591 D49 0.06223 -0.00000 0.00000 0.00001 0.00001 0.06224 D50 1.13955 -0.00000 0.00000 0.00001 0.00001 1.13957 D51 -1.99548 -0.00000 0.00000 0.00002 0.00002 -1.99547 D52 -0.97790 0.00000 0.00000 0.00001 0.00001 -0.97789 D53 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 D54 1.12322 -0.00000 0.00000 -0.00002 -0.00002 1.12320 D55 -0.97876 -0.00000 0.00000 -0.00002 -0.00002 -0.97878 D56 -3.06948 -0.00000 0.00000 -0.00002 -0.00002 -3.06950 D57 -1.07201 0.00000 0.00000 -0.00002 -0.00002 -1.07203 D58 3.10919 0.00000 0.00000 -0.00002 -0.00002 3.10917 D59 1.01847 0.00000 0.00000 -0.00002 -0.00002 1.01845 D60 -3.11947 -0.00000 0.00000 -0.00002 -0.00002 -3.11948 D61 1.06173 -0.00000 0.00000 -0.00002 -0.00002 1.06172 D62 -1.02899 -0.00000 0.00000 -0.00002 -0.00002 -1.02901 D63 1.94740 -0.00000 0.00000 -0.00005 -0.00005 1.94735 D64 -1.22153 -0.00000 0.00000 -0.00005 -0.00005 -1.22158 D65 -2.15747 -0.00000 0.00000 -0.00005 -0.00005 -2.15752 D66 0.95678 -0.00000 0.00000 -0.00005 -0.00005 0.95673 D67 -0.09107 -0.00000 0.00000 -0.00005 -0.00005 -0.09112 D68 3.02318 0.00000 0.00000 -0.00005 -0.00005 3.02313 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D70 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13939 D71 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D74 0.00590 0.00000 0.00000 -0.00001 -0.00001 0.00589 D75 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D76 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 -0.00000 0.00000 -0.00001 -0.00001 -3.13308 D87 3.13786 0.00000 0.00000 0.00001 0.00001 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02419 -0.00000 0.00000 -0.00009 -0.00009 -3.02428 D90 0.11829 -0.00000 0.00000 -0.00009 -0.00009 0.11820 D91 0.12376 -0.00000 0.00000 -0.00010 -0.00010 0.12366 D92 -3.01694 -0.00000 0.00000 -0.00010 -0.00010 -3.01704 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00562 0.00000 0.00000 -0.00001 -0.00001 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00001 0.00001 -0.00464 D108 3.13851 -0.00000 0.00000 0.00001 0.00001 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00282 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000555 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-7.531988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741694 -1.755997 2.566264 2 9 0 -3.543387 -1.064400 1.751906 3 9 0 -7.013200 -1.084988 -1.384386 4 8 0 -0.862905 0.247663 -1.285207 5 7 0 -2.102901 2.038672 0.692680 6 7 0 1.537961 -1.033558 0.245853 7 7 0 -1.813385 2.731653 -0.432810 8 7 0 -3.461747 3.752037 0.709223 9 7 0 8.616690 1.011225 -1.643895 10 6 0 -1.550183 -0.226160 -0.152424 11 6 0 -0.892469 -1.580406 0.255421 12 6 0 -1.404853 0.801812 0.992809 13 6 0 -3.031910 -0.458045 -0.478807 14 6 0 -0.804389 -2.536351 -0.938048 15 6 0 0.471527 -1.408319 0.874406 16 6 0 -3.957966 -0.864483 0.476844 17 6 0 -3.518047 -0.274812 -1.772125 18 6 0 2.642592 -0.990268 1.071785 19 6 0 -5.295650 -1.082371 0.208378 20 6 0 -4.853703 -0.481088 -2.094488 21 6 0 -3.089201 2.661987 1.353847 22 6 0 2.397830 -1.348053 2.366199 23 6 0 -5.720250 -0.881239 -1.093569 24 6 0 3.937143 -0.570128 0.504531 25 6 0 -2.655694 3.746364 -0.377807 26 6 0 5.120661 -0.636109 1.247407 27 6 0 3.989636 -0.091704 -0.808345 28 6 0 6.324538 -0.230025 0.700060 29 6 0 5.189496 0.316021 -1.365612 30 6 0 6.364526 0.249859 -0.612553 31 6 0 7.610742 0.671160 -1.184052 32 1 0 -1.541902 -2.019585 1.016992 33 1 0 -0.345668 1.026728 1.126259 34 1 0 -1.811772 0.414549 1.925231 35 1 0 -0.142161 -2.124361 -1.698811 36 1 0 -1.790149 -2.697914 -1.378338 37 1 0 -0.409371 -3.502287 -0.616028 38 1 0 -1.040520 1.204279 -1.362673 39 1 0 -2.815908 0.030315 -2.537550 40 1 0 -5.977896 -1.396774 0.987536 41 1 0 -5.224052 -0.337063 -3.102036 42 1 0 -3.493252 2.294052 2.286122 43 1 0 3.083708 -1.388934 3.198417 44 1 0 -2.683491 4.505156 -1.146622 45 1 0 5.108721 -1.015291 2.262849 46 1 0 3.073052 -0.044057 -1.382806 47 1 0 7.237113 -0.285389 1.282125 48 1 0 5.221952 0.687449 -2.383374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416265 0.000000 3 F 8.729048 4.677217 0.000000 4 O 4.628522 4.257997 6.293800 0.000000 5 N 5.099171 3.581342 6.179198 2.942335 0.000000 6 N 2.557395 5.299928 8.705325 3.122472 4.784781 7 N 5.971757 4.709131 6.519994 2.792884 1.353060 8 N 7.173280 4.928682 6.355535 4.797120 2.186859 9 N 9.348718 12.794809 15.771966 9.517059 11.019295 10 C 3.870964 2.881316 5.665675 1.407144 2.479751 11 C 2.835721 3.087571 6.355924 2.390867 3.841103 12 C 3.691315 2.938078 6.376883 2.406272 1.451610 13 C 5.019683 2.367563 4.130836 2.419274 2.910161 14 C 3.908904 4.111521 6.391793 2.806185 5.027548 15 C 1.748215 4.124053 7.824821 3.030992 4.306095 16 C 5.219892 1.355590 3.584307 3.731099 3.451980 17 C 6.257868 3.611493 3.608715 2.749518 3.664711 18 C 2.536380 6.223696 9.963738 4.401863 5.642509 19 C 6.516358 2.335215 2.342410 4.863025 4.491003 20 C 7.393001 4.105109 2.352099 4.136723 4.656651 21 C 5.971959 3.775009 6.077459 4.213070 1.341064 22 C 1.717333 5.979621 10.134278 5.148929 5.875981 23 C 7.477720 3.587340 1.340824 4.990485 4.980138 24 C 3.983457 7.599907 11.123988 5.187717 6.582050 25 C 7.105334 5.335459 6.583541 4.034647 2.089913 26 C 4.708385 8.689285 12.424106 6.557305 7.722825 27 C 4.970612 8.015450 11.062587 4.887711 6.626506 28 C 6.081074 9.958840 13.526683 7.471868 8.727472 29 C 6.287755 9.374845 12.282873 6.053321 7.770660 30 C 6.763474 10.270574 13.466296 7.258666 8.752189 31 C 8.193887 11.663901 14.730372 8.484826 9.987345 32 H 2.772099 2.336326 6.047743 3.301752 4.109666 33 H 3.316554 3.871647 7.430926 2.586434 2.073617 34 H 3.412092 2.283817 6.344843 3.351881 2.059543 35 H 4.371243 4.959769 6.956317 2.513372 5.185998 36 H 4.780933 3.942162 5.466428 3.089479 5.179013 37 H 3.808079 4.623036 7.074197 3.836094 5.939948 38 H 5.232214 4.594763 6.396415 0.976044 2.459540 39 H 6.472740 4.486319 4.493434 2.330198 3.869917 40 H 6.911896 2.573241 2.606738 5.833752 5.186985 41 H 8.350636 5.187910 2.590514 4.760502 5.457615 42 H 5.866527 3.401044 6.105783 4.884754 2.130106 43 H 2.453443 6.790883 11.092430 6.193309 6.702843 44 H 8.044840 6.337258 7.074788 4.632493 3.131080 45 H 4.439779 8.667321 12.658916 7.060033 7.987467 46 H 4.895010 7.392211 10.139824 3.947960 5.952805 47 H 6.782490 10.818813 14.519678 8.513849 9.642850 48 H 7.109294 9.848892 12.403164 6.198780 8.058622 6 7 8 9 10 6 N 0.000000 7 N 5.086150 0.000000 8 N 6.936404 2.250004 0.000000 9 N 7.606621 10.640163 12.607056 0.000000 10 C 3.216698 2.982709 4.496950 10.349923 0.000000 11 C 2.491209 4.462690 5.936503 10.037333 1.559778 12 C 3.547771 2.433840 3.607639 10.364718 1.545771 13 C 4.662625 3.414835 4.395562 11.798562 1.534866 14 C 3.024336 5.387505 7.022740 10.091592 2.551548 15 C 1.293370 4.906017 6.490547 8.862264 2.557184 16 C 5.503377 4.284729 4.648924 12.889445 2.569213 17 C 5.496467 3.706544 4.730303 12.203367 2.549174 18 C 1.379945 5.997686 7.738466 6.860812 4.434175 19 C 6.833888 5.204237 5.194762 14.190394 3.858990 20 C 6.829040 4.725083 5.264758 13.560292 3.840552 21 C 6.024561 2.196521 1.320052 12.195875 3.602614 22 C 2.309578 6.497137 7.942992 7.766677 4.815486 23 C 7.382336 5.362200 5.460599 14.471770 4.324852 24 C 2.457185 6.696936 8.571265 5.386517 5.537206 25 C 6.389315 1.319905 1.353288 11.668360 4.129637 26 C 3.741232 7.889610 9.654180 4.826547 6.828451 27 C 2.830040 6.464319 8.520590 4.829517 5.580134 28 C 4.874761 8.733884 10.565428 3.505537 7.920731 29 C 4.213299 7.466307 9.537041 3.508049 6.869429 30 C 5.067519 8.548090 10.515131 2.591445 7.942351 31 C 6.467562 9.675958 11.648016 1.157166 9.262396 32 H 3.324524 4.974927 6.090332 10.929919 2.141022 33 H 2.927106 2.737089 4.160669 9.380718 2.157687 34 H 4.017217 3.305955 3.916621 11.038456 2.189883 35 H 2.791842 5.289293 7.165915 9.303353 2.824360 36 H 4.060098 5.511331 6.982407 11.051268 2.769479 37 H 3.260302 6.392718 7.981134 10.143869 3.499913 38 H 3.774101 1.948034 4.079970 9.663233 1.941807 39 H 5.275920 3.568222 4.980949 11.509348 2.712317 40 H 7.561093 6.033610 5.737484 15.024142 4.719586 41 H 7.577486 5.307960 5.861071 13.982496 4.712730 42 H 6.367793 3.225840 2.147865 12.796147 4.009177 43 H 3.351605 7.358435 8.687268 7.734510 5.835505 44 H 7.101901 2.100458 2.148728 11.838451 4.965700 45 H 4.101089 8.319959 9.929456 5.628078 7.127220 46 H 2.447069 5.699502 7.841588 5.649222 4.787619 47 H 5.840715 9.693041 11.449655 3.485116 8.903819 48 H 4.842158 7.581519 9.714035 3.489399 7.188437 11 12 13 14 15 11 C 0.000000 12 C 2.545829 0.000000 13 C 2.525073 2.529864 0.000000 14 C 1.531652 3.902832 3.080927 0.000000 15 C 1.507726 2.901637 3.874051 2.487047 0.000000 16 C 3.155765 3.092111 1.391417 3.839546 4.480426 17 C 3.564993 3.642742 1.393763 3.629626 4.919925 18 C 3.675781 4.427143 5.906570 4.279191 2.219741 19 C 4.431508 4.393607 2.446738 4.857961 5.814651 20 C 4.735182 4.803311 2.435135 4.685979 6.167021 21 C 4.902048 2.535277 3.618909 6.123387 5.429184 22 C 3.916049 4.579139 6.194211 4.752295 2.437155 23 C 5.061233 5.080186 2.790017 5.189342 6.518346 24 C 4.940432 5.536927 7.038979 5.331903 3.584672 25 C 5.646629 3.480457 4.222416 6.573713 6.157784 26 C 6.167127 6.686910 8.335223 6.594948 4.727567 27 C 5.213710 5.756998 7.038814 5.382916 4.116092 28 C 7.355707 7.803453 9.433178 7.669689 5.972982 29 C 6.573772 7.020227 8.305247 6.651728 5.500024 30 C 7.534403 7.952678 9.424014 7.698198 6.299845 31 C 8.913261 9.275599 10.725601 9.009054 7.715561 32 H 1.092993 2.824828 2.626013 2.152476 2.108998 33 H 2.802588 1.090994 3.463623 4.143346 2.580832 34 H 2.759208 1.088562 2.833647 4.233320 3.104920 35 H 2.162839 4.171535 3.551855 1.089514 2.740580 36 H 2.173435 4.244865 2.714432 1.091642 3.442831 37 H 2.164817 4.701554 4.020441 1.092140 2.716998 38 H 3.224069 2.417233 2.740470 3.772052 3.757190 39 H 3.754295 3.879397 2.126870 3.632133 4.951600 40 H 5.141137 5.074104 3.422018 5.636638 6.450425 41 H 5.619701 5.714112 3.420739 5.390096 7.028464 42 H 5.089131 2.874169 3.928322 6.399848 5.605351 43 H 4.950542 5.459967 7.196479 5.791735 3.496411 44 H 6.496734 4.463949 5.020034 7.290909 7.000563 45 H 6.353220 6.880517 8.607966 6.893782 4.856523 46 H 4.557358 5.139131 6.185399 4.630754 3.704612 47 H 8.295859 8.714888 10.420342 8.640703 6.870252 48 H 7.035094 7.438161 8.547852 6.985602 6.129594 16 17 18 19 20 16 C 0.000000 17 C 2.366242 0.000000 18 C 6.628510 6.822989 0.000000 19 C 1.381647 2.781082 7.985590 0.000000 20 C 2.749742 1.389404 8.153465 2.420754 0.000000 21 C 3.736292 4.310498 6.802351 4.494523 4.988326 22 C 6.648282 7.298984 1.365073 7.994774 8.557691 23 C 2.360534 2.382832 8.639316 1.384126 1.383063 24 C 7.900644 7.800656 1.474503 9.251734 9.167432 25 C 4.866853 4.342537 7.253195 5.534407 5.064541 26 C 9.114132 9.158350 2.509402 10.477513 10.520467 27 C 8.087847 7.571506 2.481296 9.393172 8.944854 28 C 10.304478 10.148408 3.777946 11.661776 11.524999 29 C 9.405547 8.737027 3.759524 10.694449 10.101113 30 C 10.439464 9.964193 4.269392 11.764714 11.339271 31 C 11.787781 11.184392 5.703653 13.099186 12.550655 32 H 2.731920 3.837779 4.309581 3.952575 4.797531 33 H 4.128815 4.489835 3.605682 5.458308 5.741871 34 H 2.887888 4.130016 4.747972 4.162423 5.119927 35 H 4.569589 3.850041 4.088670 5.592993 5.005550 36 H 3.391549 3.002020 5.344937 4.173270 3.848708 37 H 4.554658 4.627853 4.298073 5.514650 5.573650 38 H 4.021827 2.914361 4.930309 5.079676 4.232774 39 H 3.345375 1.082579 6.622999 3.863589 2.147195 40 H 2.150408 3.863338 8.630479 1.082310 3.406048 41 H 3.832692 2.164023 8.929253 3.394032 1.083077 42 H 3.669577 4.803025 7.064698 4.354986 5.361154 43 H 7.567508 8.338508 2.208184 8.902132 9.583397 44 H 5.752648 4.892426 7.967947 6.315051 5.520045 45 H 9.242152 9.552510 2.738805 10.605484 10.886764 46 H 7.318922 6.606618 2.665639 8.581675 7.970629 47 H 11.238933 11.180430 4.653033 12.603899 12.554984 48 H 9.739623 8.814032 4.626658 10.975856 10.147303 21 22 23 24 25 21 C 0.000000 22 C 6.871157 0.000000 23 C 5.046455 8.836918 0.000000 24 C 7.780580 2.537806 9.793669 0.000000 25 C 2.088643 7.682497 5.596296 7.929447 0.000000 26 C 8.848198 3.028592 11.093494 1.398904 9.072987 27 C 7.897330 3.766960 9.746107 1.398316 7.686126 28 C 9.869633 4.409653 12.195003 2.419412 9.880184 29 C 9.024181 4.948632 10.978615 2.418901 8.619166 30 C 9.952791 5.211619 12.147122 2.795075 9.677036 31 C 11.175558 6.622383 13.421381 4.229354 10.747400 32 H 4.942138 4.218152 4.817560 5.690649 6.035907 33 H 3.202006 3.834556 6.119975 4.612914 3.872319 34 H 2.647506 4.584971 5.105724 6.003166 4.137292 35 H 6.396319 4.855771 5.746891 4.889896 6.521374 36 H 6.154747 5.777789 4.339020 6.393321 6.578674 37 H 7.004297 4.627611 5.941664 5.361474 7.592474 38 H 3.701552 5.678128 5.130465 5.604651 3.168744 39 H 4.705673 7.289013 3.369157 7.430915 4.301067 40 H 4.995226 8.488573 2.159434 9.961157 6.273201 41 H 5.779860 9.434871 2.139224 9.848307 5.540059 42 H 1.080634 6.926485 5.144347 8.160170 3.147576 43 H 7.610335 1.079206 9.807577 2.942076 8.491254 44 H 3.132765 8.509982 6.183686 8.503977 1.080562 45 H 9.030758 2.733193 11.337995 2.159269 9.483279 46 H 7.265350 4.026334 8.837799 2.141366 6.942323 47 H 10.738944 5.071798 13.186819 3.402282 10.811014 48 H 9.324210 5.888751 11.129069 3.401799 8.685423 26 27 28 29 30 26 C 0.000000 27 C 2.408674 0.000000 28 C 1.383407 2.783197 0.000000 29 C 2.781935 1.384360 2.419398 0.000000 30 C 2.406573 2.407303 1.398156 1.397202 0.000000 31 C 3.717721 3.719614 2.452821 2.453878 1.434280 32 H 6.808586 6.135674 8.073652 7.512894 8.385548 33 H 5.714933 4.877340 6.800936 6.111675 6.975221 34 H 7.044285 6.433122 8.253245 7.736738 8.562670 35 H 6.212277 4.690028 7.152712 5.873078 7.010981 36 H 7.674951 6.365778 8.732603 7.602592 8.704856 37 H 6.501432 5.569589 7.601666 6.818260 7.743662 38 H 6.939719 5.223918 7.781785 6.293021 7.503887 39 H 8.818115 7.022853 9.700394 8.095774 9.382654 40 H 11.127628 10.211762 12.360980 11.540434 12.554166 41 H 11.225871 9.498066 12.158838 10.577508 11.867483 42 H 9.157744 8.441633 10.260388 9.624858 10.476490 43 H 2.919308 4.307858 4.252980 5.307690 5.288941 44 H 9.647216 8.110251 10.342957 8.920804 10.012962 45 H 1.083994 3.396703 2.130061 3.865830 3.383132 46 H 3.385447 1.082775 3.865886 2.146925 3.393152 47 H 2.145595 3.866999 1.083816 3.400726 2.153532 48 H 3.865830 2.146253 3.400738 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292673 3.274590 0.000000 34 H 9.925585 2.612037 1.778364 0.000000 35 H 8.257567 3.057097 4.236956 4.729413 0.000000 36 H 9.988251 2.501871 4.715134 4.538883 1.774128 37 H 9.058837 2.479473 4.852999 4.875072 1.772710 38 H 8.669513 4.038253 2.590198 3.468258 3.464085 39 H 10.533644 4.296504 4.529726 4.590462 3.534832 40 H 13.915575 4.479598 6.133074 4.638616 6.465420 41 H 13.016417 5.775422 6.598260 6.122254 5.566785 42 H 11.746257 4.901625 3.585900 2.547578 6.828754 43 H 6.629031 5.152922 4.678662 5.370220 5.910154 44 H 10.985088 6.968264 4.767689 5.189340 7.121361 45 H 4.580976 6.840436 5.933974 7.074719 6.670573 46 H 4.598007 5.564130 4.373744 5.917341 3.842541 47 H 2.671443 8.952588 7.697046 9.098671 8.168321 48 H 2.673005 8.039916 6.590223 8.252989 6.094966 36 37 38 39 40 36 H 0.000000 37 H 1.770503 0.000000 38 H 3.973575 4.807036 0.000000 39 H 3.136748 4.686464 2.431158 0.000000 40 H 4.982725 6.165474 6.055298 4.945805 0.000000 41 H 4.509595 6.275351 4.785714 2.500554 4.291371 42 H 6.422504 7.178464 4.529592 5.371324 4.634866 43 H 6.812825 5.587294 6.673646 8.349913 9.327417 44 H 7.261954 8.341001 3.693483 4.687901 7.088055 45 H 7.980217 6.702419 7.475565 9.323994 11.166245 46 H 5.540190 4.967351 4.298863 6.001568 9.453466 47 H 9.715441 8.510002 8.816647 10.758848 13.264932 48 H 7.851136 7.238039 6.366122 8.066151 11.880388 41 42 43 44 45 41 H 0.000000 42 H 6.241049 0.000000 43 H 10.479552 7.592961 0.000000 44 H 5.807339 4.162743 9.320957 0.000000 45 H 11.662255 9.216628 2.261764 10.139941 0.000000 46 H 8.478416 7.876810 4.774558 7.340907 4.286962 47 H 13.210003 11.081618 4.705397 11.281246 2.454512 48 H 10.520699 10.016993 6.327704 8.865691 4.949700 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480728 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748663 0.0628841 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417471031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000002 -0.000002 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3136 1663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 0.000000199 -0.000001507 -0.000001570 2 9 -0.000000079 -0.000000967 -0.000000963 3 9 -0.000000088 0.000000331 0.000000085 4 8 -0.000000009 0.000000527 -0.000000701 5 7 -0.000000457 -0.000001151 0.000001853 6 7 0.000001660 0.000000832 -0.000001658 7 7 0.000000393 0.000000355 0.000000757 8 7 -0.000000474 0.000000204 0.000001513 9 7 0.000000659 0.000001550 -0.000000539 10 6 0.000000017 -0.000000017 0.000000458 11 6 -0.000000268 0.000000150 0.000000212 12 6 -0.000000037 -0.000000502 0.000000668 13 6 -0.000000037 0.000000356 -0.000000967 14 6 0.000000505 -0.000000064 -0.000001778 15 6 -0.000000343 -0.000001241 0.000000798 16 6 -0.000000929 -0.000000970 0.000001398 17 6 -0.000000123 0.000000820 0.000000343 18 6 -0.000001106 -0.000001130 -0.000001464 19 6 0.000001336 -0.000000327 0.000000819 20 6 -0.000000518 0.000000893 0.000000391 21 6 0.000000865 -0.000002000 0.000002168 22 6 0.000000454 -0.000000947 -0.000000167 23 6 0.000000087 0.000000597 -0.000001116 24 6 -0.000000024 0.000000290 -0.000000588 25 6 -0.000001102 0.000000564 0.000003280 26 6 0.000000843 -0.000000723 -0.000000129 27 6 -0.000000142 0.000000883 -0.000000816 28 6 0.000000389 -0.000000265 0.000000215 29 6 0.000000058 0.000001076 -0.000000320 30 6 0.000000257 0.000000909 -0.000001136 31 6 -0.000002013 0.000000459 0.000000846 32 1 0.000000445 -0.000000371 -0.000001219 33 1 -0.000000095 -0.000000602 0.000000846 34 1 0.000000098 -0.000001473 0.000000227 35 1 -0.000000095 0.000000945 -0.000001125 36 1 0.000000127 0.000000794 -0.000001139 37 1 -0.000000131 0.000000484 -0.000001589 38 1 -0.000000037 0.000000853 0.000001031 39 1 -0.000000082 0.000001148 0.000000355 40 1 -0.000000040 -0.000000934 -0.000000304 41 1 -0.000000371 0.000001415 0.000000178 42 1 0.000000048 -0.000001164 0.000001458 43 1 0.000000239 -0.000001534 -0.000001007 44 1 -0.000000010 0.000000296 0.000002519 45 1 0.000000204 -0.000000868 -0.000001257 46 1 0.000000083 0.000000876 -0.000000146 47 1 0.000000035 -0.000000373 -0.000000717 48 1 -0.000000391 0.000001523 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001442 RMS 0.000000267 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 7.00D-11 DEPred=-7.53D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00157 0.00298 0.00306 0.00375 0.00548 Eigenvalues --- 0.00593 0.01000 0.01188 0.01521 0.01618 Eigenvalues --- 0.01841 0.01889 0.01983 0.02108 0.02122 Eigenvalues --- 0.02173 0.02186 0.02203 0.02210 0.02226 Eigenvalues --- 0.02228 0.02237 0.02249 0.02264 0.02279 Eigenvalues --- 0.02304 0.02311 0.02341 0.02436 0.02480 Eigenvalues --- 0.02539 0.02760 0.02928 0.03538 0.03933 Eigenvalues --- 0.04894 0.04947 0.05319 0.05476 0.05602 Eigenvalues --- 0.05686 0.05905 0.06086 0.06606 0.06832 Eigenvalues --- 0.07440 0.08279 0.08342 0.09412 0.12368 Eigenvalues --- 0.13850 0.14508 0.15229 0.15955 0.15989 Eigenvalues --- 0.15997 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16042 0.16073 0.16140 0.16677 0.16956 Eigenvalues --- 0.17908 0.19111 0.20935 0.21880 0.22172 Eigenvalues --- 0.22626 0.22836 0.23223 0.23840 0.24135 Eigenvalues --- 0.24337 0.24622 0.24738 0.24993 0.25070 Eigenvalues --- 0.25099 0.25829 0.26160 0.26822 0.27677 Eigenvalues --- 0.27974 0.28793 0.29276 0.30987 0.31421 Eigenvalues --- 0.32059 0.32754 0.34143 0.34557 0.34633 Eigenvalues --- 0.34730 0.34791 0.34869 0.34996 0.35286 Eigenvalues --- 0.35478 0.35515 0.35543 0.35629 0.35676 Eigenvalues --- 0.35730 0.35755 0.35800 0.36006 0.36183 Eigenvalues --- 0.36495 0.40408 0.42152 0.42771 0.42885 Eigenvalues --- 0.43137 0.43931 0.45076 0.45805 0.46440 Eigenvalues --- 0.46780 0.47095 0.47743 0.48044 0.48212 Eigenvalues --- 0.48694 0.49283 0.49995 0.50759 0.52127 Eigenvalues --- 0.52863 0.53362 0.55371 0.56497 0.61612 Eigenvalues --- 0.63771 0.66762 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.74804926D-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: 0.65339 0.34661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57961 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R51 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90347 0.00000 0.00000 0.00000 0.00001 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90869 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00001 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 0.00000 0.00000 2.14193 A28 2.11085 0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 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0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21046 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 -0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 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3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00195 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.841105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756066 2.566253 2 9 0 -3.543383 -1.064404 1.751914 3 9 0 -7.013219 -1.084961 -1.384351 4 8 0 -0.862909 0.247619 -1.285228 5 7 0 -2.102864 2.038667 0.692646 6 7 0 1.537949 -1.033561 0.245856 7 7 0 -1.813328 2.731634 -0.432849 8 7 0 -3.461665 3.752068 0.709176 9 7 0 8.616653 1.011322 -1.643868 10 6 0 -1.550182 -0.226184 -0.152434 11 6 0 -0.892478 -1.580429 0.255427 12 6 0 -1.404840 0.801797 0.992790 13 6 0 -3.031916 -0.458058 -0.478805 14 6 0 -0.804407 -2.536391 -0.938030 15 6 0 0.471520 -1.408348 0.874407 16 6 0 -3.957969 -0.864485 0.476856 17 6 0 -3.518061 -0.274820 -1.772118 18 6 0 2.642583 -0.990287 1.071783 19 6 0 -5.295656 -1.082360 0.208400 20 6 0 -4.853722 -0.481081 -2.094471 21 6 0 -3.089147 2.662013 1.353808 22 6 0 2.397831 -1.348105 2.366190 23 6 0 -5.720264 -0.881224 -1.093545 24 6 0 3.937129 -0.570121 0.504535 25 6 0 -2.655612 3.746367 -0.377853 26 6 0 5.120654 -0.636135 1.247398 27 6 0 3.989608 -0.091642 -0.808321 28 6 0 6.324525 -0.230026 0.700058 29 6 0 5.189464 0.316106 -1.365583 30 6 0 6.364500 0.249914 -0.612536 31 6 0 7.610709 0.671239 -1.184028 32 1 0 -1.541913 -2.019594 1.017004 33 1 0 -0.345654 1.026696 1.126248 34 1 0 -1.811774 0.414544 1.925209 35 1 0 -0.142165 -2.124424 -1.698794 36 1 0 -1.790167 -2.697939 -1.378325 37 1 0 -0.409413 -3.502331 -0.615992 38 1 0 -1.040496 1.204241 -1.362691 39 1 0 -2.815922 0.030298 -2.537548 40 1 0 -5.977901 -1.396757 0.987560 41 1 0 -5.224079 -0.337053 -3.102016 42 1 0 -3.493207 2.294099 2.286087 43 1 0 3.083713 -1.388998 3.198403 44 1 0 -2.683385 4.505153 -1.146674 45 1 0 5.108723 -1.015361 2.262822 46 1 0 3.073020 -0.043973 -1.382772 47 1 0 7.237106 -0.285415 1.282111 48 1 0 5.221910 0.687577 -2.383330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099210 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299914 8.705325 3.122460 4.784739 7 N 5.971786 4.709159 6.520017 2.792880 1.353061 8 N 7.173322 4.928730 6.355567 4.797119 2.186860 9 N 9.348714 12.794781 15.771957 9.517035 11.019201 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111513 6.391807 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030999 4.306089 16 C 5.219902 1.355589 3.584306 3.731101 3.451995 17 C 6.257883 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223684 9.963737 4.401861 5.642480 19 C 6.516364 2.335213 2.342410 4.863025 4.491016 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972004 3.775050 6.077473 4.213069 1.341063 22 C 1.717332 5.979619 10.134282 5.148943 5.875988 23 C 7.477729 3.587340 1.340824 4.990484 4.980142 24 C 3.983456 7.599890 11.123986 5.187708 6.581997 25 C 7.105368 5.335500 6.583578 4.034644 2.089913 26 C 4.708383 8.689274 12.424106 6.557304 7.722793 27 C 4.970611 8.015424 11.062581 4.887685 6.626413 28 C 6.081072 9.958825 13.526681 7.471862 8.727424 29 C 6.287753 9.374817 12.282866 6.053293 7.770558 30 C 6.763472 10.270550 13.466289 7.258647 8.752108 31 C 8.193882 11.663874 14.730364 8.484803 9.987255 32 H 2.772094 2.336314 6.047746 3.301753 4.109666 33 H 3.316582 3.871643 7.430924 2.586452 2.073617 34 H 3.412142 2.283809 6.344819 3.351883 2.059544 35 H 4.371216 4.959769 6.956345 2.513383 5.186005 36 H 4.780917 3.942156 5.466443 3.089463 5.179009 37 H 3.808042 4.623011 7.074199 3.836099 5.939946 38 H 5.232231 4.594775 6.396431 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330192 3.869903 40 H 6.911902 2.573242 2.606735 5.833754 5.187005 41 H 8.350651 5.187911 2.590514 4.760500 5.457608 42 H 5.866580 3.401088 6.105788 4.884756 2.130107 43 H 2.453443 6.790883 11.092435 6.193326 6.702857 44 H 8.044868 6.337300 7.074837 4.632487 3.131080 45 H 4.439776 8.667315 12.658917 7.060040 7.987461 46 H 4.895010 7.392180 10.139816 3.947920 5.952691 47 H 6.782488 10.818802 14.519678 8.513847 9.642814 48 H 7.109293 9.848859 12.403153 6.198742 8.058498 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640044 12.606913 0.000000 10 C 3.216683 2.982711 4.496957 10.349895 0.000000 11 C 2.491210 4.462687 5.936509 10.037333 1.559778 12 C 3.547740 2.433840 3.607640 10.364660 1.545770 13 C 4.662617 3.414851 4.395582 11.798542 1.534867 14 C 3.024353 5.387506 7.022751 10.091622 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284755 4.648963 12.889424 2.569216 17 C 5.496466 3.706551 4.730310 12.203355 2.549174 18 C 1.379944 5.997646 7.738427 6.860810 4.434167 19 C 6.833882 5.204264 5.194805 14.190375 3.858991 20 C 6.829042 4.725095 5.264771 13.560284 3.840554 21 C 6.024520 2.196521 1.320054 12.195761 3.602618 22 C 2.309579 6.497134 7.942994 7.766673 4.815494 23 C 7.382334 5.362221 5.460629 14.471757 4.324852 24 C 2.457185 6.696867 8.571193 5.386515 5.537191 25 C 6.389263 1.319905 1.353287 11.668214 4.129643 26 C 3.741231 7.889563 9.654129 4.826546 6.828444 27 C 2.830041 6.464205 8.520469 4.829514 5.580105 28 C 4.874760 8.733818 10.565353 3.505536 7.920718 29 C 4.213300 7.466181 9.536901 3.508047 6.869399 30 C 5.067518 8.547988 10.515015 2.591444 7.942327 31 C 6.467559 9.675844 11.647883 1.157166 9.262369 32 H 3.324527 4.974928 6.090344 10.929920 2.141021 33 H 2.927065 2.737091 4.160665 9.380657 2.157689 34 H 4.017198 3.305957 3.916625 11.038412 2.189877 35 H 2.791850 5.289301 7.165930 9.303376 2.824368 36 H 4.060107 5.511327 6.982418 11.051291 2.769472 37 H 3.260341 6.392718 7.981141 10.143937 3.499911 38 H 3.774064 1.948027 4.079966 9.663167 1.941808 39 H 5.275920 3.568217 4.980941 11.509337 2.712315 40 H 7.561087 6.033643 5.737538 15.024122 4.719589 41 H 7.577492 5.307967 5.861075 13.982495 4.712732 42 H 6.367763 3.225841 2.147864 12.796045 4.009184 43 H 3.351606 7.358439 8.687278 7.734504 5.835515 44 H 7.101842 2.100456 2.148729 11.838282 4.965704 45 H 4.101086 8.319940 9.929438 5.628077 7.127221 46 H 2.447071 5.699364 7.841446 5.649220 4.787581 47 H 5.840714 9.692988 11.449595 3.485115 8.903812 48 H 4.842158 7.581366 9.713865 3.489398 7.188399 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480425 17 C 3.565002 3.642735 1.393762 3.629645 4.919933 18 C 3.675780 4.427125 5.906566 4.279196 2.219739 19 C 4.431508 4.393605 2.446737 4.857965 5.814650 20 C 4.735192 4.803305 2.435136 4.686001 6.167031 21 C 4.902052 2.535276 3.618921 6.123395 5.429182 22 C 3.916047 4.579150 6.194217 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189356 6.518350 24 C 4.940433 5.536893 7.038970 5.331920 3.584672 25 C 5.646631 3.480457 4.222438 6.573721 6.157776 26 C 6.167126 6.686894 8.335219 6.594953 4.727565 27 C 5.213714 5.756936 7.038795 5.382954 4.116094 28 C 7.355707 7.803425 9.433171 7.669702 5.972981 29 C 6.573776 7.020161 8.305226 6.651768 5.500026 30 C 7.534404 7.952628 9.423998 7.698225 6.299844 31 C 8.913261 9.275543 10.725582 9.009082 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580820 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551874 1.089514 2.740573 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772055 3.757183 39 H 3.754303 3.879388 2.126868 3.632154 4.951608 40 H 5.141136 5.074106 3.422019 5.636639 6.450424 41 H 5.619713 5.714105 3.420740 5.390123 7.028475 42 H 5.089140 2.874171 3.928331 6.399860 5.605356 43 H 4.950540 5.459984 7.196487 5.791724 3.496410 44 H 6.496734 4.463948 5.020059 7.290915 7.000550 45 H 6.353215 6.880520 8.607967 6.893771 4.856519 46 H 4.557364 5.139052 6.185375 4.630808 3.704616 47 H 8.295859 8.714871 10.420337 8.640708 6.870251 48 H 7.035099 7.438081 8.547826 6.985653 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822990 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736320 4.310496 6.802320 4.494550 4.988326 22 C 6.648283 7.298994 1.365074 7.994775 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800654 1.474503 9.251724 9.167432 25 C 4.866890 4.342550 7.253151 5.534449 5.064561 26 C 9.114125 9.158352 2.509402 10.477506 10.520470 27 C 8.087828 7.571496 2.481297 9.393156 8.944849 28 C 10.304468 10.148407 3.777946 11.661767 11.525000 29 C 9.405525 8.737016 3.759524 10.694431 10.101107 30 C 10.439446 9.964185 4.269391 11.764698 11.339267 31 C 11.787760 11.184381 5.703650 13.099168 12.550648 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605654 5.458304 5.741872 34 H 2.887870 4.129996 4.747966 4.162402 5.119904 35 H 4.569601 3.850075 4.088665 5.593009 5.005587 36 H 3.391550 3.002031 5.344939 4.173277 3.848726 37 H 4.554645 4.627865 4.298096 5.514639 5.573663 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669601 4.803019 7.064676 4.355007 5.361149 43 H 7.567511 8.338519 2.208185 8.902133 9.583408 44 H 5.752689 4.892444 7.967895 6.315100 5.520073 45 H 9.242150 9.552514 2.738804 10.605481 10.886770 46 H 7.318898 6.606605 2.665639 8.581655 7.970622 47 H 11.238926 11.180431 4.653034 12.603892 12.554987 48 H 9.739596 8.814015 4.626657 10.975833 10.147293 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046469 8.836923 0.000000 24 C 7.780521 2.537805 9.793665 0.000000 25 C 2.088642 7.682493 5.596329 7.929370 0.000000 26 C 8.848159 3.028591 11.093493 1.398905 9.072931 27 C 7.897227 3.766959 9.746097 1.398316 7.685999 28 C 9.869575 4.409652 12.195000 2.419412 9.880105 29 C 9.024065 4.948630 10.978604 2.418901 8.619020 30 C 9.952697 5.211616 12.147113 2.795073 9.676915 31 C 11.175451 6.622378 13.421369 4.229351 10.747263 32 H 4.942147 4.218150 4.817563 5.690650 6.035914 33 H 3.202000 3.834559 6.119973 4.612871 3.872317 34 H 2.647508 4.584994 5.105701 6.003146 4.137294 35 H 6.396332 4.855754 5.746917 4.889903 6.521387 36 H 6.154753 5.777783 4.339034 6.393332 6.578679 37 H 7.004300 4.627604 5.941666 5.361517 7.592479 38 H 3.701546 5.678126 5.130481 5.604609 3.168740 39 H 4.705660 7.289024 3.369156 7.430914 4.301064 40 H 4.995263 8.488573 2.159434 9.961147 6.273252 41 H 5.779853 9.434883 2.139224 9.848313 5.540073 42 H 1.080634 6.926500 5.144353 8.160121 3.147575 43 H 7.610350 1.079206 9.807582 2.942075 8.491257 44 H 3.132766 8.509971 6.183729 8.503888 1.080562 45 H 9.030750 2.733192 11.337996 2.159269 9.483255 46 H 7.265228 4.026334 8.837787 2.141366 6.942173 47 H 10.738900 5.071797 13.186818 3.402283 10.810949 48 H 9.324069 5.888749 11.129054 3.401798 8.685245 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808586 6.135678 8.073653 7.512899 8.385549 33 H 5.714910 4.877267 6.800903 6.111602 6.975165 34 H 7.044282 6.433075 8.253232 7.736687 8.562635 35 H 6.212271 4.690063 7.152714 5.873115 7.011000 36 H 7.674953 6.365806 8.732612 7.602623 8.704876 37 H 6.501457 5.569666 7.601704 6.818341 7.743724 38 H 6.939691 5.223848 7.781747 6.292947 7.503828 39 H 8.818117 7.022844 9.700394 8.095764 9.382647 40 H 11.127622 10.211746 12.360971 11.540416 12.554150 41 H 11.225878 9.498068 12.158844 10.577508 11.867485 42 H 9.157715 8.441544 10.260340 9.624756 10.476407 43 H 2.919307 4.307856 4.252977 5.307687 5.288937 44 H 9.647147 8.110109 10.342862 8.920638 10.012822 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292613 3.274576 0.000000 34 H 9.925544 2.612028 1.778364 0.000000 35 H 8.257588 3.057096 4.236959 4.729413 0.000000 36 H 9.988272 2.501875 4.715125 4.538871 1.774128 37 H 9.058902 2.479464 4.852994 4.875062 1.772712 38 H 8.669449 4.038251 2.590202 3.468253 3.464097 39 H 10.533635 4.296509 4.529728 4.590443 3.534871 40 H 13.915556 4.479596 6.133071 4.638600 6.465432 41 H 13.016416 5.775432 6.598262 6.122232 5.566828 42 H 11.746162 4.901639 3.585893 2.547583 6.828770 43 H 6.629025 5.152919 4.678671 5.370250 5.910134 44 H 10.984929 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840432 5.933972 7.074736 6.670550 46 H 4.598004 5.564136 4.373653 5.917279 3.842598 47 H 2.671442 8.952588 7.697023 9.098667 8.168316 48 H 2.673004 8.039922 6.590137 8.252925 6.095017 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982730 6.165458 6.055315 4.945805 0.000000 41 H 4.509617 6.275373 4.785729 2.500557 4.291370 42 H 6.422515 7.178471 4.529588 5.371310 4.634899 43 H 6.812817 5.587282 6.673647 8.349925 9.327418 44 H 7.261958 8.341005 3.693477 4.687902 7.088112 45 H 7.980207 6.702418 7.475551 9.323999 11.166242 46 H 5.540230 4.967447 4.298773 6.001555 9.453447 47 H 9.715444 8.510029 8.816617 10.758850 13.264925 48 H 7.851176 7.238135 6.366032 8.066136 11.880366 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479565 7.592984 0.000000 44 H 5.807361 4.162743 9.320952 0.000000 45 H 11.662263 9.216630 2.261765 10.139906 0.000000 46 H 8.478416 7.876703 4.774555 7.340742 4.286962 47 H 13.210010 11.081583 4.705396 11.281165 2.454513 48 H 10.520696 10.016868 6.327700 8.865489 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420404543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2045 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000290 -0.000001310 -0.000001009 2 9 0.000000202 -0.000001126 -0.000000238 3 9 -0.000000086 0.000000390 0.000000011 4 8 -0.000000076 0.000000644 0.000000243 5 7 -0.000000184 -0.000000352 0.000001387 6 7 0.000000089 -0.000000169 -0.000000699 7 7 -0.000000057 0.000000153 0.000001589 8 7 -0.000000187 -0.000000694 0.000002405 9 7 -0.000000146 0.000001303 -0.000000097 10 6 -0.000000059 -0.000000017 0.000000084 11 6 0.000000109 -0.000000206 -0.000000801 12 6 0.000000066 -0.000000639 0.000000579 13 6 0.000000000 0.000000103 0.000000026 14 6 0.000000030 0.000000486 -0.000001291 15 6 0.000000049 -0.000000422 -0.000000650 16 6 0.000000090 -0.000000464 -0.000000132 17 6 -0.000000112 0.000000784 0.000000201 18 6 0.000000126 -0.000000429 -0.000000681 19 6 0.000000040 -0.000000391 -0.000000130 20 6 -0.000000148 0.000000887 0.000000150 21 6 -0.000000033 -0.000000915 0.000001784 22 6 0.000000265 -0.000001166 -0.000000817 23 6 -0.000000012 0.000000290 0.000000053 24 6 0.000000072 -0.000000081 -0.000000577 25 6 -0.000000171 0.000000032 0.000002307 26 6 0.000000182 -0.000000446 -0.000000693 27 6 -0.000000035 0.000000680 -0.000000328 28 6 0.000000095 -0.000000024 -0.000000692 29 6 -0.000000017 0.000001000 -0.000000144 30 6 -0.000000045 0.000000641 -0.000000337 31 6 -0.000000321 0.000000977 -0.000000089 32 1 0.000000173 -0.000000654 -0.000000924 33 1 0.000000029 -0.000000633 0.000000646 34 1 0.000000118 -0.000001128 0.000000415 35 1 -0.000000042 0.000000892 -0.000001079 36 1 0.000000031 0.000000648 -0.000001279 37 1 0.000000126 0.000000294 -0.000001815 38 1 -0.000000176 0.000000696 0.000000780 39 1 -0.000000221 0.000001235 0.000000285 40 1 0.000000144 -0.000000849 -0.000000245 41 1 -0.000000227 0.000001417 0.000000272 42 1 0.000000071 -0.000001404 0.000001534 43 1 0.000000328 -0.000001585 -0.000000942 44 1 -0.000000316 0.000000479 0.000002686 45 1 0.000000212 -0.000000992 -0.000000885 46 1 -0.000000114 0.000000889 -0.000000227 47 1 0.000000084 -0.000000341 -0.000000669 48 1 -0.000000237 0.000001519 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 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 20 66 DE= -3.05D-11 DEPred=-7.84D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00266 0.00301 0.00377 0.00535 Eigenvalues --- 0.00577 0.01008 0.01202 0.01526 0.01624 Eigenvalues --- 0.01842 0.01895 0.01981 0.02109 0.02121 Eigenvalues --- 0.02173 0.02186 0.02204 0.02210 0.02225 Eigenvalues --- 0.02228 0.02237 0.02247 0.02264 0.02279 Eigenvalues --- 0.02304 0.02310 0.02342 0.02445 0.02477 Eigenvalues --- 0.02541 0.02759 0.02918 0.03541 0.03937 Eigenvalues --- 0.04879 0.04954 0.05313 0.05478 0.05597 Eigenvalues --- 0.05686 0.05901 0.06104 0.06619 0.06957 Eigenvalues --- 0.07462 0.08277 0.08331 0.09418 0.12369 Eigenvalues --- 0.13708 0.14429 0.15191 0.15954 0.15990 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16011 Eigenvalues --- 0.16025 0.16070 0.16152 0.16639 0.16975 Eigenvalues --- 0.17922 0.19082 0.21027 0.21920 0.22201 Eigenvalues --- 0.22624 0.22844 0.23206 0.23849 0.24118 Eigenvalues --- 0.24306 0.24632 0.24722 0.24990 0.25094 Eigenvalues --- 0.25142 0.25828 0.26287 0.26856 0.27636 Eigenvalues --- 0.27864 0.28862 0.29288 0.30997 0.31456 Eigenvalues --- 0.32090 0.32688 0.34109 0.34557 0.34638 Eigenvalues --- 0.34723 0.34808 0.34856 0.34986 0.35275 Eigenvalues --- 0.35495 0.35513 0.35553 0.35631 0.35685 Eigenvalues --- 0.35724 0.35751 0.35801 0.36007 0.36199 Eigenvalues --- 0.36463 0.40387 0.42200 0.42592 0.42871 Eigenvalues --- 0.43040 0.43636 0.45000 0.45790 0.46349 Eigenvalues --- 0.46823 0.47086 0.47693 0.48013 0.48238 Eigenvalues --- 0.48687 0.49359 0.49946 0.50886 0.52107 Eigenvalues --- 0.52818 0.53421 0.55491 0.56502 0.61616 Eigenvalues --- 0.63544 0.66838 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.62065869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91739 0.08261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 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-3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.258423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756029 2.566264 2 9 0 -3.543389 -1.064409 1.751909 3 9 0 -7.013207 -1.084978 -1.384376 4 8 0 -0.862905 0.247637 -1.285214 5 7 0 -2.102885 2.038670 0.692660 6 7 0 1.537954 -1.033556 0.245858 7 7 0 -1.813345 2.731646 -0.432829 8 7 0 -3.461707 3.752055 0.709182 9 7 0 8.616667 1.011273 -1.643890 10 6 0 -1.550183 -0.226173 -0.152425 11 6 0 -0.892473 -1.580417 0.255434 12 6 0 -1.404853 0.801805 0.992803 13 6 0 -3.031913 -0.458054 -0.478805 14 6 0 -0.804399 -2.536377 -0.938024 15 6 0 0.471524 -1.408331 0.874414 16 6 0 -3.957970 -0.864490 0.476849 17 6 0 -3.518052 -0.274815 -1.772121 18 6 0 2.642588 -0.990274 1.071785 19 6 0 -5.295654 -1.082372 0.208384 20 6 0 -4.853710 -0.481083 -2.094482 21 6 0 -3.089182 2.662001 1.353814 22 6 0 2.397835 -1.348075 2.366197 23 6 0 -5.720255 -0.881234 -1.093562 24 6 0 3.937136 -0.570121 0.504533 25 6 0 -2.655642 3.746368 -0.377838 26 6 0 5.120663 -0.636144 1.247392 27 6 0 3.989616 -0.091646 -0.808325 28 6 0 6.324536 -0.230048 0.700046 29 6 0 5.189473 0.316091 -1.365591 30 6 0 6.364511 0.249889 -0.612548 31 6 0 7.610722 0.671201 -1.184045 32 1 0 -1.541907 -2.019585 1.017010 33 1 0 -0.345668 1.026710 1.126266 34 1 0 -1.811787 0.414546 1.925220 35 1 0 -0.142161 -2.124405 -1.698788 36 1 0 -1.790159 -2.697930 -1.378317 37 1 0 -0.409399 -3.502315 -0.615988 38 1 0 -1.040498 1.204258 -1.362675 39 1 0 -2.815911 0.030309 -2.537546 40 1 0 -5.977901 -1.396775 0.987540 41 1 0 -5.224062 -0.337054 -3.102029 42 1 0 -3.493248 2.294078 2.286087 43 1 0 3.083716 -1.388960 3.198411 44 1 0 -2.683416 4.505157 -1.146656 45 1 0 5.108731 -1.015369 2.262816 46 1 0 3.073026 -0.043969 -1.382774 47 1 0 7.237118 -0.285444 1.282096 48 1 0 5.221919 0.687559 -2.383339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628533 4.258001 6.293799 0.000000 5 N 5.099196 3.581363 6.179201 2.942334 0.000000 6 N 2.557395 5.299924 8.705324 3.122461 4.784758 7 N 5.971771 4.709158 6.520018 2.792883 1.353061 8 N 7.173310 4.928719 6.355551 4.797116 2.186860 9 N 9.348714 12.794799 15.771956 9.517042 11.019247 10 C 3.870977 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691340 2.938083 6.376878 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910165 14 C 3.908888 4.111508 6.391799 2.806189 5.027549 15 C 1.748213 4.124053 7.824826 3.030994 4.306092 16 C 5.219905 1.355589 3.584306 3.731101 3.451993 17 C 6.257881 3.611493 3.608715 2.749516 3.664704 18 C 2.536379 6.223695 9.963739 4.401858 5.642495 19 C 6.516369 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.971993 3.775039 6.077460 4.213067 1.341063 22 C 1.717333 5.979629 10.134285 5.148934 5.875989 23 C 7.477732 3.587340 1.340824 4.990484 4.980141 24 C 3.983456 7.599903 11.123987 5.187708 6.582023 25 C 7.105354 5.335494 6.583571 4.034644 2.089913 26 C 4.708383 8.689289 12.424108 6.557305 7.722823 27 C 4.970611 8.015437 11.062579 4.887688 6.626444 28 C 6.081072 9.958842 13.526682 7.471864 8.727460 29 C 6.287753 9.374832 12.282864 6.053299 7.770595 30 C 6.763471 10.270566 13.466289 7.258652 8.752148 31 C 8.193882 11.663891 14.730363 8.484810 9.987299 32 H 2.772096 2.336315 6.047749 3.301753 4.109663 33 H 3.316566 3.871644 7.430924 2.586450 2.073617 34 H 3.412131 2.283810 6.344822 3.351883 2.059544 35 H 4.371223 4.959764 6.956331 2.513384 5.186006 36 H 4.780922 3.942147 5.466432 3.089471 5.179008 37 H 3.808054 4.623009 7.074194 3.836101 5.939947 38 H 5.232217 4.594774 6.396431 0.976045 2.459535 39 H 6.472750 4.486319 4.493435 2.330193 3.869903 40 H 6.911909 2.573242 2.606735 5.833754 5.187002 41 H 8.350651 5.187911 2.590514 4.760501 5.457607 42 H 5.866572 3.401072 6.105770 4.884753 2.130107 43 H 2.453443 6.790893 11.092439 6.193316 6.702855 44 H 8.044853 6.337295 7.074830 4.632487 3.131080 45 H 4.439776 8.667331 12.658920 7.060039 7.987487 46 H 4.895010 7.392191 10.139813 3.947924 5.952719 47 H 6.782488 10.818819 14.519680 8.513850 9.642852 48 H 7.109293 9.848873 12.403150 6.198750 8.058537 6 7 8 9 10 6 N 0.000000 7 N 5.086115 0.000000 8 N 6.936378 2.250005 0.000000 9 N 7.606619 10.640089 12.606980 0.000000 10 C 3.216689 2.982712 4.496953 10.349908 0.000000 11 C 2.491210 4.462689 5.936505 10.037333 1.559778 12 C 3.547758 2.433840 3.607639 10.364694 1.545770 13 C 4.662620 3.414851 4.395572 11.798550 1.534867 14 C 3.024346 5.387509 7.022744 10.091608 2.551549 15 C 1.293372 4.906008 6.490546 8.862262 2.557185 16 C 5.503374 4.284755 4.648950 12.889434 2.569216 17 C 5.496465 3.706553 4.730298 12.203355 2.549174 18 C 1.379944 5.997657 7.738448 6.860810 4.434171 19 C 6.833885 5.204264 5.194790 14.190382 3.858991 20 C 6.829040 4.725097 5.264757 13.560281 3.840554 21 C 6.024541 2.196521 1.320053 12.195821 3.602614 22 C 2.309579 6.497130 7.943000 7.766672 4.815492 23 C 7.382334 5.362221 5.460613 14.471759 4.324852 24 C 2.457185 6.696890 8.571228 5.386515 5.537198 25 C 6.389281 1.319905 1.353287 11.668272 4.129641 26 C 3.741230 7.889589 9.654171 4.826545 6.828451 27 C 2.830043 6.464234 8.520509 4.829514 5.580114 28 C 4.874759 8.733850 10.565405 3.505535 7.920728 29 C 4.213301 7.466217 9.536951 3.508047 6.869410 30 C 5.067518 8.548026 10.515070 2.591443 7.942338 31 C 6.467559 9.675887 11.647946 1.157166 9.262381 32 H 3.324526 4.974927 6.090337 10.929919 2.141021 33 H 2.927089 2.737089 4.160667 9.380696 2.157690 34 H 4.017216 3.305956 3.916624 11.038446 2.189878 35 H 2.791844 5.289304 7.165925 9.303363 2.824367 36 H 4.060102 5.511332 6.982408 11.051279 2.769473 37 H 3.260328 6.392720 7.981136 10.143911 3.499912 38 H 3.774070 1.948029 4.079964 9.663186 1.941808 39 H 5.275916 3.568220 4.980932 11.509334 2.712315 40 H 7.561091 6.033642 5.737523 15.024132 4.719588 41 H 7.577488 5.307969 5.861061 13.982487 4.712732 42 H 6.367784 3.225841 2.147864 12.796107 4.009178 43 H 3.351606 7.358431 8.687281 7.734503 5.835512 44 H 7.101859 2.100456 2.148729 11.838343 4.965703 45 H 4.101085 8.319962 9.929477 5.628077 7.127227 46 H 2.447073 5.699390 7.841480 5.649219 4.787590 47 H 5.840713 9.693022 11.449650 3.485115 8.903821 48 H 4.842160 7.581406 9.713917 3.489397 7.188411 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080929 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839542 4.480428 17 C 3.565001 3.642736 1.393762 3.629640 4.919931 18 C 3.675780 4.427139 5.906569 4.279192 2.219740 19 C 4.431507 4.393605 2.446737 4.857957 5.814653 20 C 4.735191 4.803305 2.435136 4.685994 6.167029 21 C 4.902048 2.535276 3.618911 6.123389 5.429186 22 C 3.916048 4.579151 6.194218 4.752288 2.437154 23 C 5.061238 5.080181 2.790016 5.189348 6.518351 24 C 4.940433 5.536915 7.038974 5.331912 3.584672 25 C 5.646630 3.480457 4.222433 6.573720 6.157777 26 C 6.167125 6.686917 8.335224 6.594944 4.727565 27 C 5.213714 5.756962 7.038800 5.382946 4.116095 28 C 7.355706 7.803453 9.433177 7.669690 5.972981 29 C 6.573776 7.020190 8.305232 6.651758 5.500027 30 C 7.534403 7.952659 9.424004 7.698213 6.299845 31 C 8.913260 9.275576 10.725589 9.009069 7.715558 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143346 2.580825 34 H 2.759203 1.088562 2.833633 4.233314 3.104929 35 H 2.162840 4.171541 3.551866 1.089514 2.740573 36 H 2.173435 4.244858 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772058 3.757179 39 H 3.754303 3.879388 2.126869 3.632152 4.951605 40 H 5.141136 5.074106 3.422018 5.636631 6.450428 41 H 5.619712 5.714106 3.420740 5.390116 7.028473 42 H 5.089134 2.874171 3.928319 6.399851 5.605361 43 H 4.950541 5.459983 7.196487 5.791727 3.496410 44 H 6.496733 4.463948 5.020054 7.290914 7.000551 45 H 6.353213 6.880540 8.607972 6.893762 4.856518 46 H 4.557366 5.139075 6.185379 4.630801 3.704617 47 H 8.295857 8.714899 10.420344 8.640696 6.870250 48 H 7.035100 7.438111 8.547832 6.985643 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822988 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736308 4.310486 6.802341 4.494537 4.988315 22 C 6.648288 7.298991 1.365074 7.994781 8.557700 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900640 7.800653 1.474503 9.251730 9.167430 25 C 4.866884 4.342545 7.253167 5.534442 5.064555 26 C 9.114134 9.158351 2.509402 10.477514 10.520469 27 C 8.087835 7.571494 2.481297 9.393161 8.944846 28 C 10.304478 10.148407 3.777946 11.661775 11.524999 29 C 9.405534 8.737014 3.759524 10.694437 10.101103 30 C 10.439456 9.964184 4.269391 11.764705 11.339265 31 C 11.787770 11.184381 5.703650 13.099175 12.550645 32 H 2.731918 3.837788 4.309580 3.952576 4.797542 33 H 4.128814 4.489837 3.605672 5.458305 5.741872 34 H 2.887873 4.129998 4.747982 4.162405 5.119907 35 H 4.569593 3.850065 4.088662 5.592998 5.005574 36 H 3.391541 3.002029 5.344936 4.173265 3.848720 37 H 4.554642 4.627863 4.298087 5.514634 5.573659 38 H 4.021841 2.914374 4.930283 5.079690 4.232789 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406048 41 H 3.832694 2.164024 8.929255 3.394033 1.083077 42 H 3.669586 4.803007 7.064700 4.354989 5.361134 43 H 7.567517 8.338516 2.208185 8.902140 9.583407 44 H 5.752684 4.892439 7.967909 6.315093 5.520067 45 H 9.242159 9.552514 2.738804 10.605489 10.886769 46 H 7.318904 6.606602 2.665639 8.581659 7.970617 47 H 11.238937 11.180431 4.653034 12.603901 12.554986 48 H 9.739604 8.814014 4.626658 10.975838 10.147288 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046456 8.836926 0.000000 24 C 7.780555 2.537805 9.793667 0.000000 25 C 2.088642 7.682493 5.596322 7.929399 0.000000 26 C 8.848200 3.028591 11.093495 1.398905 9.072965 27 C 7.897265 3.766958 9.746097 1.398316 7.686034 28 C 9.869623 4.409652 12.195002 2.419412 9.880147 29 C 9.024111 4.948630 10.978604 2.418901 8.619065 30 C 9.952747 5.211615 12.147115 2.795073 9.676963 31 C 11.175507 6.622378 13.421370 4.229350 10.747318 32 H 4.942140 4.218151 4.817567 5.690650 6.035911 33 H 3.202003 3.834559 6.119974 4.612899 3.872317 34 H 2.647508 4.584999 5.105704 6.003169 4.137294 35 H 6.396327 4.855757 5.746904 4.889896 6.521386 36 H 6.154744 5.777784 4.339023 6.393325 6.578677 37 H 7.004295 4.627606 5.941661 5.361501 7.592478 38 H 3.701545 5.678118 5.130480 5.604616 3.168741 39 H 4.705652 7.289018 3.369156 7.430909 4.301060 40 H 4.995250 8.488581 2.159434 9.961155 6.273244 41 H 5.779843 9.434880 2.139224 9.848307 5.540067 42 H 1.080634 6.926511 5.144336 8.160158 3.147575 43 H 7.610355 1.079206 9.807586 2.942075 8.491253 44 H 3.132766 8.509969 6.183722 8.503916 1.080562 45 H 9.030788 2.733193 11.337999 2.159269 9.483284 46 H 7.265260 4.026333 8.837785 2.141366 6.942203 47 H 10.738950 5.071797 13.186821 3.402283 10.810994 48 H 9.324116 5.888748 11.129053 3.401798 8.685293 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135678 8.073651 7.512899 8.385548 33 H 5.714939 4.877300 6.800936 6.111638 6.975201 34 H 7.044307 6.433100 8.253261 7.736716 8.562665 35 H 6.212263 4.690055 7.152704 5.873105 7.010989 36 H 7.674944 6.365800 8.732601 7.602615 8.704866 37 H 6.501439 5.569649 7.601682 6.818321 7.743701 38 H 6.939699 5.223860 7.781760 6.292963 7.503844 39 H 8.818113 7.022840 9.700390 8.095760 9.382643 40 H 11.127632 10.211752 12.360982 11.540424 12.554160 41 H 11.225874 9.498061 12.158838 10.577500 11.867478 42 H 9.157759 8.441583 10.260391 9.624803 10.476460 43 H 2.919308 4.307855 4.252977 5.307686 5.288937 44 H 9.647180 8.110143 10.342905 8.920683 10.012870 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146252 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292651 3.274575 0.000000 34 H 9.925577 2.612025 1.778364 0.000000 35 H 8.257576 3.057097 4.236965 4.729415 0.000000 36 H 9.988260 2.501875 4.715129 4.538869 1.774128 37 H 9.058877 2.479465 4.852997 4.875062 1.772712 38 H 8.669467 4.038251 2.590200 3.468254 3.464099 39 H 10.533631 4.296513 4.529728 4.590445 3.534862 40 H 13.915566 4.479598 6.133072 4.638602 6.465421 41 H 13.016409 5.775436 6.598261 6.122234 5.566814 42 H 11.746220 4.901630 3.585898 2.547582 6.828763 43 H 6.629024 5.152920 4.678667 5.370252 5.910138 44 H 10.984985 6.968268 4.767686 5.189341 7.121371 45 H 4.580975 6.840429 5.933996 7.074759 6.670543 46 H 4.598004 5.564138 4.373683 5.917302 3.842591 47 H 2.671442 8.952586 7.697057 9.098697 8.168305 48 H 2.673004 8.039922 6.590173 8.252954 6.095007 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136761 4.686482 2.431166 0.000000 40 H 4.982717 6.165453 6.055315 4.945805 0.000000 41 H 4.509612 6.275368 4.785729 2.500557 4.291371 42 H 6.422501 7.178463 4.529587 5.371301 4.634881 43 H 6.812819 5.587286 6.673637 8.349918 9.327428 44 H 7.261959 8.341005 3.693478 4.687899 7.088105 45 H 7.980198 6.702401 7.475557 9.323995 11.166253 46 H 5.540226 4.967434 4.298785 6.001550 9.453452 47 H 9.715432 8.510007 8.816629 10.758846 13.264937 48 H 7.851168 7.238115 6.366051 8.066131 11.880372 41 42 43 44 45 41 H 0.000000 42 H 6.241023 0.000000 43 H 10.479562 7.592994 0.000000 44 H 5.807355 4.162743 9.320946 0.000000 45 H 11.662259 9.216672 2.261768 10.139935 0.000000 46 H 8.478408 7.876735 4.774554 7.340772 4.286962 47 H 13.210005 11.081638 4.705396 11.281210 2.454513 48 H 10.520687 10.016915 6.327699 8.865538 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416860073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000283 -0.000001440 -0.000001036 2 9 0.000000182 -0.000001103 -0.000000358 3 9 -0.000000044 0.000000416 0.000000045 4 8 -0.000000138 0.000000663 0.000000173 5 7 -0.000000068 -0.000000596 0.000001325 6 7 0.000000240 0.000000109 -0.000000649 7 7 -0.000000195 0.000000055 0.000001462 8 7 -0.000000012 -0.000000402 0.000002338 9 7 -0.000000215 0.000001372 -0.000000051 10 6 0.000000055 -0.000000028 0.000000075 11 6 0.000000070 -0.000000148 -0.000000657 12 6 -0.000000003 -0.000000624 0.000000593 13 6 -0.000000007 0.000000144 -0.000000061 14 6 0.000000093 0.000000412 -0.000001306 15 6 0.000000114 -0.000000560 -0.000000624 16 6 -0.000000048 -0.000000548 0.000000132 17 6 -0.000000125 0.000000770 0.000000179 18 6 -0.000000037 -0.000000499 -0.000000816 19 6 0.000000209 -0.000000346 -0.000000019 20 6 -0.000000201 0.000000869 0.000000213 21 6 0.000000032 -0.000000903 0.000001799 22 6 0.000000323 -0.000001180 -0.000000844 23 6 -0.000000070 0.000000341 -0.000000171 24 6 0.000000050 -0.000000059 -0.000000580 25 6 -0.000000376 0.000000076 0.000002426 26 6 0.000000102 -0.000000514 -0.000000653 27 6 -0.000000148 0.000000616 -0.000000248 28 6 0.000000063 -0.000000126 -0.000000279 29 6 -0.000000305 0.000001005 -0.000000300 30 6 -0.000000133 0.000000668 -0.000000340 31 6 0.000000161 0.000001054 -0.000000311 32 1 0.000000175 -0.000000631 -0.000000953 33 1 0.000000035 -0.000000635 0.000000656 34 1 0.000000115 -0.000001182 0.000000405 35 1 -0.000000028 0.000000909 -0.000001089 36 1 0.000000024 0.000000663 -0.000001268 37 1 0.000000101 0.000000321 -0.000001804 38 1 -0.000000158 0.000000703 0.000000800 39 1 -0.000000185 0.000001195 0.000000287 40 1 0.000000116 -0.000000833 -0.000000249 41 1 -0.000000236 0.000001414 0.000000281 42 1 0.000000076 -0.000001405 0.000001598 43 1 0.000000309 -0.000001595 -0.000000952 44 1 -0.000000287 0.000000446 0.000002695 45 1 0.000000221 -0.000000979 -0.000000962 46 1 -0.000000080 0.000000862 -0.000000210 47 1 0.000000155 -0.000000315 -0.000000673 48 1 -0.000000207 0.000001568 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000085 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 20 67 DE= 2.00D-11 DEPred=-6.26D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00282 0.00326 0.00369 0.00566 Eigenvalues --- 0.00680 0.00985 0.01145 0.01531 0.01634 Eigenvalues --- 0.01838 0.01883 0.02022 0.02113 0.02124 Eigenvalues --- 0.02173 0.02191 0.02205 0.02220 0.02226 Eigenvalues --- 0.02230 0.02237 0.02250 0.02263 0.02277 Eigenvalues --- 0.02303 0.02311 0.02338 0.02463 0.02467 Eigenvalues --- 0.02541 0.02859 0.02920 0.03580 0.03936 Eigenvalues --- 0.04908 0.04965 0.05324 0.05486 0.05598 Eigenvalues --- 0.05684 0.05889 0.06094 0.06561 0.06948 Eigenvalues --- 0.07485 0.08244 0.08340 0.09462 0.12334 Eigenvalues --- 0.13576 0.14626 0.14965 0.15905 0.15990 Eigenvalues --- 0.15993 0.15998 0.16001 0.16003 0.16010 Eigenvalues --- 0.16015 0.16061 0.16149 0.16574 0.16910 Eigenvalues --- 0.17989 0.19078 0.20998 0.21912 0.22217 Eigenvalues --- 0.22660 0.22801 0.23129 0.23827 0.24103 Eigenvalues --- 0.24359 0.24626 0.24805 0.24987 0.25052 Eigenvalues --- 0.25225 0.25841 0.26256 0.26820 0.27724 Eigenvalues --- 0.27774 0.28892 0.29256 0.30973 0.31444 Eigenvalues --- 0.32075 0.32672 0.34075 0.34543 0.34628 Eigenvalues --- 0.34711 0.34801 0.34826 0.34980 0.35259 Eigenvalues --- 0.35496 0.35513 0.35541 0.35627 0.35678 Eigenvalues --- 0.35719 0.35740 0.35804 0.35997 0.36183 Eigenvalues --- 0.36434 0.39932 0.42110 0.42535 0.42851 Eigenvalues --- 0.43157 0.43712 0.45114 0.45804 0.46421 Eigenvalues --- 0.46781 0.47083 0.47680 0.48030 0.48273 Eigenvalues --- 0.48714 0.49318 0.49943 0.50939 0.52134 Eigenvalues --- 0.52796 0.53440 0.55552 0.56539 0.61628 Eigenvalues --- 0.63328 0.66806 1.29816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.67983777D-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= 1.14165055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94214 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 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0.00000 0.00000 0.00000 3.13817 D30 -0.90063 0.00000 0.00000 0.00002 0.00002 -0.90061 D31 1.26409 0.00000 0.00000 0.00002 0.00002 1.26411 D32 -2.97024 0.00000 0.00000 0.00002 0.00002 -2.97023 D33 -2.96997 0.00000 0.00000 0.00002 0.00002 -2.96995 D34 -0.80525 0.00000 0.00000 0.00002 0.00002 -0.80523 D35 1.24360 0.00000 0.00000 0.00002 0.00002 1.24362 D36 1.19270 0.00000 0.00000 0.00002 0.00002 1.19271 D37 -2.92577 0.00000 0.00000 0.00002 0.00002 -2.92575 D38 -0.87692 0.00000 0.00000 0.00002 0.00002 -0.87690 D39 1.17505 -0.00000 0.00000 -0.00001 -0.00001 1.17505 D40 -0.91070 0.00000 0.00000 -0.00001 -0.00001 -0.91070 D41 -3.01251 0.00000 0.00000 -0.00001 -0.00001 -3.01252 D42 -3.05806 -0.00000 0.00000 -0.00000 -0.00000 -3.05807 D43 1.13938 -0.00000 0.00000 -0.00001 -0.00001 1.13937 D44 -0.96244 -0.00000 0.00000 -0.00000 -0.00000 -0.96244 D45 -0.94852 -0.00000 0.00000 -0.00001 -0.00001 -0.94853 D46 -3.03427 0.00000 0.00000 -0.00001 -0.00001 -3.03428 D47 1.14710 0.00000 0.00000 -0.00001 -0.00001 1.14709 D48 -3.08592 0.00000 0.00000 -0.00000 -0.00000 -3.08592 D49 0.06223 0.00000 0.00000 -0.00000 -0.00000 0.06223 D50 1.13956 0.00000 0.00000 -0.00000 -0.00000 1.13955 D51 -1.99548 0.00000 0.00000 -0.00000 -0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 -0.00000 -0.00000 2.17025 D54 1.12322 -0.00000 0.00000 0.00001 0.00001 1.12322 D55 -0.97877 -0.00000 0.00000 0.00001 0.00001 -0.97876 D56 -3.06949 -0.00000 0.00000 0.00001 0.00001 -3.06948 D57 -1.07202 0.00000 0.00000 0.00001 0.00001 -1.07201 D58 3.10918 0.00000 0.00000 0.00001 0.00001 3.10919 D59 1.01846 0.00000 0.00000 0.00001 0.00001 1.01847 D60 -3.11947 0.00000 0.00000 0.00001 0.00001 -3.11946 D61 1.06173 0.00000 0.00000 0.00001 0.00001 1.06174 D62 -1.02899 0.00000 0.00000 0.00001 0.00001 -1.02898 D63 1.94738 0.00000 0.00000 0.00004 0.00004 1.94742 D64 -1.22156 0.00000 0.00000 0.00004 0.00004 -1.22152 D65 -2.15749 0.00000 0.00000 0.00004 0.00004 -2.15745 D66 0.95676 0.00000 0.00000 0.00004 0.00004 0.95680 D67 -0.09109 0.00000 0.00000 0.00004 0.00004 -0.09106 D68 3.02316 0.00000 0.00000 0.00004 0.00004 3.02320 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 0.00000 -0.00001 -0.00001 3.13786 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02425 -0.00000 0.00000 0.00003 0.00003 -3.02422 D90 0.11823 -0.00000 0.00000 0.00003 0.00003 0.11826 D91 0.12370 0.00000 0.00000 0.00004 0.00004 0.12373 D92 -3.01701 0.00000 0.00000 0.00004 0.00004 -3.01697 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 0.00000 0.00001 0.00001 -3.13509 D102 0.01478 0.00000 0.00000 0.00001 0.00001 0.01479 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00001 -0.00001 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.523406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741695 -1.756110 2.566246 2 9 0 -3.543371 -1.064384 1.751927 3 9 0 -7.013237 -1.084940 -1.384305 4 8 0 -0.862913 0.247580 -1.285254 5 7 0 -2.102831 2.038664 0.692610 6 7 0 1.537940 -1.033574 0.245856 7 7 0 -1.813297 2.731613 -0.432897 8 7 0 -3.461599 3.752092 0.709138 9 7 0 8.616624 1.011416 -1.643828 10 6 0 -1.550180 -0.226203 -0.152447 11 6 0 -0.892485 -1.580449 0.255425 12 6 0 -1.404820 0.801790 0.992763 13 6 0 -3.031919 -0.458067 -0.478802 14 6 0 -0.804420 -2.536421 -0.938025 15 6 0 0.471514 -1.408372 0.874405 16 6 0 -3.957968 -0.864476 0.476872 17 6 0 -3.518074 -0.274839 -1.772113 18 6 0 2.642574 -0.990306 1.071783 19 6 0 -5.295659 -1.082340 0.208429 20 6 0 -4.853740 -0.481090 -2.094452 21 6 0 -3.089092 2.662038 1.353779 22 6 0 2.397826 -1.348141 2.366186 23 6 0 -5.720277 -0.881213 -1.093514 24 6 0 3.937117 -0.570122 0.504542 25 6 0 -2.655562 3.746362 -0.377902 26 6 0 5.120651 -0.636188 1.247386 27 6 0 3.989584 -0.091571 -0.808289 28 6 0 6.324519 -0.230055 0.700054 29 6 0 5.189435 0.316201 -1.365542 30 6 0 6.364480 0.249959 -0.612513 31 6 0 7.610684 0.671310 -1.183996 32 1 0 -1.541924 -2.019604 1.017004 33 1 0 -0.345630 1.026677 1.126214 34 1 0 -1.811753 0.414551 1.925189 35 1 0 -0.142172 -2.124466 -1.698789 36 1 0 -1.790181 -2.697962 -1.378321 37 1 0 -0.409438 -3.502363 -0.615978 38 1 0 -1.040487 1.204204 -1.362724 39 1 0 -2.815939 0.030264 -2.537553 40 1 0 -5.977900 -1.396722 0.987599 41 1 0 -5.224105 -0.337069 -3.101996 42 1 0 -3.493146 2.294142 2.286068 43 1 0 3.083709 -1.389037 3.198399 44 1 0 -2.683332 4.505138 -1.146733 45 1 0 5.108729 -1.015476 2.262787 46 1 0 3.072989 -0.043864 -1.382727 47 1 0 7.237106 -0.285483 1.282091 48 1 0 5.221871 0.687728 -2.383269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416265 0.000000 3 F 8.729049 4.677215 0.000000 4 O 4.628562 4.258001 6.293799 0.000000 5 N 5.099231 3.581371 6.179204 2.942333 0.000000 6 N 2.557396 5.299899 8.705325 3.122459 4.784711 7 N 5.971809 4.709162 6.520017 2.792877 1.353061 8 N 7.173341 4.928746 6.355589 4.797121 2.186860 9 N 9.348713 12.794749 15.771956 9.517019 11.019116 10 C 3.870995 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087562 6.355930 2.390869 3.841100 12 C 3.691372 2.938084 6.376875 2.406278 1.451610 13 C 5.019701 2.367564 4.130835 2.419274 2.910168 14 C 3.908871 4.111519 6.391821 2.806181 5.027549 15 C 1.748212 4.124036 7.824824 3.031006 4.306084 16 C 5.219898 1.355589 3.584306 3.731101 3.451999 17 C 6.257888 3.611493 3.608715 2.749515 3.664706 18 C 2.536378 6.223665 9.963735 4.401866 5.642456 19 C 6.516357 2.335213 2.342410 4.863025 4.491018 20 C 7.393015 4.105110 2.352099 4.136721 4.656649 21 C 5.972021 3.775064 6.077488 4.213072 1.341063 22 C 1.717333 5.979603 10.134277 5.148957 5.875987 23 C 7.477725 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599867 11.123985 5.187706 6.581954 25 C 7.105390 5.335509 6.583590 4.034644 2.089913 26 C 4.708383 8.689257 12.424106 6.557312 7.722778 27 C 4.970609 8.015391 11.062578 4.887662 6.626320 28 C 6.081072 9.958805 13.526681 7.471864 8.727392 29 C 6.287752 9.374782 12.282864 6.053269 7.770458 30 C 6.763470 10.270521 13.466288 7.258636 8.752038 31 C 8.193881 11.663843 14.730363 8.484789 9.987176 32 H 2.772093 2.336311 6.047739 3.301752 4.109670 33 H 3.316606 3.871641 7.430923 2.586455 2.073617 34 H 3.412158 2.283805 6.344813 3.351883 2.059544 35 H 4.371205 4.959776 6.956368 2.513381 5.186004 36 H 4.780909 3.942171 5.466460 3.089451 5.179009 37 H 3.808025 4.623013 7.074208 3.836097 5.939946 38 H 5.232249 4.594776 6.396435 0.976045 2.459532 39 H 6.472763 4.486318 4.493436 2.330191 3.869903 40 H 6.911892 2.573243 2.606734 5.833754 5.187008 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866594 3.401107 6.105807 4.884760 2.130107 43 H 2.453444 6.790867 11.092428 6.193341 6.702859 44 H 8.044890 6.337308 7.074849 4.632485 3.131079 45 H 4.439776 8.667307 12.658916 7.060057 7.987480 46 H 4.895007 7.392140 10.139812 3.947881 5.952567 47 H 6.782489 10.818786 14.519679 8.513855 9.642800 48 H 7.109291 9.848818 12.403151 6.198707 8.058370 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.936326 2.250005 0.000000 9 N 7.606619 10.639957 12.606793 0.000000 10 C 3.216673 2.982709 4.496963 10.349871 0.000000 11 C 2.491211 4.462685 5.936513 10.037335 1.559778 12 C 3.547713 2.433840 3.607640 10.364599 1.545770 13 C 4.662612 3.414851 4.395596 11.798526 1.534867 14 C 3.024363 5.387501 7.022759 10.091649 2.551549 15 C 1.293373 4.906004 6.490537 8.862263 2.557185 16 C 5.503360 4.284757 4.648981 12.889403 2.569217 17 C 5.496468 3.706551 4.730324 12.203352 2.549174 18 C 1.379944 5.997627 7.738397 6.860810 4.434161 19 C 6.833876 5.204265 5.194825 14.190359 3.858991 20 C 6.829045 4.725095 5.264789 13.560286 3.840554 21 C 6.024489 2.196521 1.320054 12.195655 3.602624 22 C 2.309579 6.497139 7.942987 7.766671 4.815497 23 C 7.382333 5.362221 5.460649 14.471753 4.324853 24 C 2.457185 6.696828 8.571137 5.386515 5.537179 25 C 6.389235 1.319905 1.353287 11.668105 4.129645 26 C 3.741229 7.889554 9.654104 4.826546 6.828441 27 C 2.830044 6.464109 8.520355 4.829514 5.580075 28 C 4.874759 8.733791 10.565305 3.505536 7.920711 29 C 4.213302 7.466076 9.536772 3.508047 6.869368 30 C 5.067518 8.547918 10.514919 2.591444 7.942307 31 C 6.467559 9.675764 11.647774 1.157166 9.262346 32 H 3.324528 4.974929 6.090353 10.929923 2.141021 33 H 2.927030 2.737093 4.160661 9.380585 2.157690 34 H 4.017172 3.305957 3.916625 11.038351 2.189876 35 H 2.791857 5.289296 7.165936 9.303402 2.824370 36 H 4.060115 5.511320 6.982429 11.051315 2.769470 37 H 3.260361 6.392714 7.981148 10.143987 3.499911 38 H 3.774052 1.948022 4.079966 9.663125 1.941808 39 H 5.275925 3.568214 4.980952 11.509340 2.712314 40 H 7.561079 6.033645 5.737560 15.024103 4.719589 41 H 7.577498 5.307966 5.861092 13.982505 4.712732 42 H 6.367731 3.225841 2.147864 12.795938 4.009191 43 H 3.351606 7.358446 8.687271 7.734500 5.835519 44 H 7.101815 2.100456 2.148729 11.838167 4.965705 45 H 4.101082 8.319966 9.929454 5.628078 7.127228 46 H 2.447076 5.699231 7.841302 5.649220 4.787539 47 H 5.840712 9.692980 11.449567 3.485115 8.903809 48 H 4.842162 7.581227 9.713700 3.489398 7.188360 11 12 13 14 15 11 C 0.000000 12 C 2.545823 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902829 3.080940 0.000000 15 C 1.507727 2.901629 3.874053 2.487047 0.000000 16 C 3.155763 3.092110 1.391419 3.839557 4.480420 17 C 3.565003 3.642734 1.393762 3.629652 4.919935 18 C 3.675780 4.427104 5.906561 4.279202 2.219739 19 C 4.431508 4.393603 2.446737 4.857977 5.814645 20 C 4.735193 4.803304 2.435136 4.686011 6.167032 21 C 4.902056 2.535276 3.618934 6.123403 5.429176 22 C 3.916047 4.579149 6.194217 4.752284 2.437154 23 C 5.061239 5.080179 2.790017 5.189368 6.518349 24 C 4.940433 5.536858 7.038962 5.331932 3.584672 25 C 5.646632 3.480457 4.222446 6.573722 6.157772 26 C 6.167124 6.686881 8.335217 6.594950 4.727564 27 C 5.213717 5.756863 7.038777 5.382991 4.116095 28 C 7.355705 7.803400 9.433166 7.669706 5.972980 29 C 6.573779 7.020085 8.305207 6.651806 5.500027 30 C 7.534405 7.952575 9.423985 7.698246 6.299844 31 C 8.913262 9.275485 10.725567 9.009107 7.715559 32 H 1.092992 2.824827 2.626008 2.152476 2.108998 33 H 2.802576 1.090993 3.463624 4.143337 2.580813 34 H 2.759201 1.088562 2.833627 4.233314 3.104916 35 H 2.162840 4.171536 3.551886 1.089514 2.740571 36 H 2.173435 4.244857 2.714439 1.091642 3.442830 37 H 2.164816 4.701549 4.020442 1.092139 2.717004 38 H 3.224066 2.417228 2.740486 3.772051 3.757185 39 H 3.754304 3.879387 2.126868 3.632158 4.951613 40 H 5.141136 5.074105 3.422019 5.636652 6.450418 41 H 5.619715 5.714104 3.420740 5.390133 7.028479 42 H 5.089146 2.874171 3.928345 6.399872 5.605349 43 H 4.950540 5.459985 7.196486 5.791721 3.496410 44 H 6.496734 4.463948 5.020065 7.290914 7.000547 45 H 6.353209 6.880533 8.607971 6.893751 4.856515 46 H 4.557369 5.138954 6.185349 4.630863 3.704618 47 H 8.295856 8.714859 10.420336 8.640705 6.870250 48 H 7.035104 7.437986 8.547800 6.985703 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628492 6.822992 0.000000 19 C 1.381645 2.781081 7.985574 0.000000 20 C 2.749745 1.389405 8.153470 2.420755 0.000000 21 C 3.736336 4.310508 6.802289 4.494567 4.988340 22 C 6.648275 7.298998 1.365074 7.994765 8.557703 23 C 2.360535 2.382831 8.639311 1.384128 1.383062 24 C 7.900619 7.800655 1.474503 9.251714 9.167435 25 C 4.866900 4.342558 7.253127 5.534461 5.064571 26 C 9.114117 9.158357 2.509402 10.477499 10.520475 27 C 8.087805 7.571490 2.481296 9.393139 8.944848 28 C 10.304457 10.148411 3.777946 11.661758 11.525005 29 C 9.405501 8.737009 3.759523 10.694414 10.101106 30 C 10.439428 9.964183 4.269390 11.764685 11.339269 31 C 11.787740 11.184379 5.703650 13.099153 12.550650 32 H 2.731910 3.837779 4.309580 3.952566 4.797531 33 H 4.128812 4.489838 3.605628 5.458303 5.741873 34 H 2.887865 4.129992 4.747943 4.162396 5.119899 35 H 4.569614 3.850093 4.088668 5.593026 5.005608 36 H 3.391565 3.002035 5.344943 4.173295 3.848735 37 H 4.554649 4.627869 4.298109 5.514645 5.573670 38 H 4.021845 2.914379 4.930278 5.079694 4.232793 39 H 3.345376 1.082579 6.623009 3.863588 2.147196 40 H 2.150408 3.863338 8.630460 1.082310 3.406047 41 H 3.832695 2.164024 8.929266 3.394033 1.083077 42 H 3.669621 4.803033 7.064641 4.355028 5.361165 43 H 7.567502 8.338523 2.208185 8.902122 9.583409 44 H 5.752699 4.892451 7.967873 6.315111 5.520083 45 H 9.242147 9.552523 2.738803 10.605477 10.886776 46 H 7.318870 6.606593 2.665638 8.581635 7.970617 47 H 11.238919 11.180437 4.653034 12.603885 12.554994 48 H 9.739568 8.814005 4.626657 10.975813 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871155 0.000000 23 C 5.046485 8.836919 0.000000 24 C 7.780468 2.537805 9.793662 0.000000 25 C 2.088642 7.682493 5.596341 7.929323 0.000000 26 C 8.848135 3.028592 11.093492 1.398905 9.072915 27 C 7.897123 3.766956 9.746091 1.398316 7.685891 28 C 9.869530 4.409652 12.194999 2.419412 9.880067 29 C 9.023949 4.948628 10.978598 2.418901 8.618898 30 C 9.952610 5.211614 12.147109 2.795073 9.676829 31 C 11.175352 6.622376 13.421365 4.229350 10.747164 32 H 4.942156 4.218150 4.817557 5.690651 6.035918 33 H 3.201995 3.834559 6.119973 4.612827 3.872316 34 H 2.647508 4.584988 5.105696 6.003110 4.137295 35 H 6.396338 4.855749 5.746938 4.889913 6.521388 36 H 6.154766 5.777781 4.339049 6.393342 6.578680 37 H 7.004307 4.627602 5.941673 5.361543 7.592480 38 H 3.701547 5.678136 5.130484 5.604592 3.168739 39 H 4.705668 7.289033 3.369156 7.430920 4.301069 40 H 4.995281 8.488560 2.159433 9.961134 6.273263 41 H 5.779866 9.434888 2.139223 9.848320 5.540082 42 H 1.080634 6.926485 5.144373 8.160065 3.147575 43 H 7.610341 1.079206 9.807577 2.942073 8.491259 44 H 3.132766 8.509973 6.183741 8.503841 1.080562 45 H 9.030762 2.733195 11.337996 2.159269 9.483277 46 H 7.265095 4.026330 8.837778 2.141366 6.942030 47 H 10.738873 5.071798 13.186818 3.402283 10.810931 48 H 9.323923 5.888745 11.129045 3.401798 8.685084 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135681 8.073652 7.512903 8.385551 33 H 5.714896 4.877178 6.800873 6.111511 6.975101 34 H 7.044267 6.433007 8.253205 7.736616 8.562582 35 H 6.212264 4.690102 7.152714 5.873154 7.011020 36 H 7.674949 6.365838 8.732614 7.602656 8.704895 37 H 6.501459 5.569728 7.601717 6.818405 7.743765 38 H 6.939692 5.223796 7.781739 6.292891 7.503795 39 H 8.818128 7.022844 9.700404 8.095763 9.382651 40 H 11.127611 10.211727 12.360959 11.540396 12.554133 41 H 11.225888 9.498074 12.158854 10.577515 11.867494 42 H 9.157685 8.441441 10.260290 9.624641 10.476319 43 H 2.919310 4.307851 4.252977 5.307681 5.288934 44 H 9.647133 8.109999 10.342826 8.920511 10.012734 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292544 3.274580 0.000000 34 H 9.925487 2.612033 1.778364 0.000000 35 H 8.257612 3.057096 4.236950 4.729411 0.000000 36 H 9.988294 2.501877 4.715121 4.538875 1.774128 37 H 9.058948 2.479462 4.852989 4.875062 1.772713 38 H 8.669411 4.038252 2.590203 3.468252 3.464095 39 H 10.533638 4.296504 4.529730 4.590439 3.534886 40 H 13.915538 4.479590 6.133070 4.638595 6.465448 41 H 13.016426 5.775425 6.598263 6.122226 5.566850 42 H 11.746062 4.901652 3.585887 2.547583 6.828779 43 H 6.629021 5.152919 4.678674 5.370246 5.910128 44 H 10.984825 6.968273 4.767686 5.189341 7.121370 45 H 4.580975 6.840427 5.933989 7.074746 6.670525 46 H 4.598005 5.564142 4.373534 5.917191 3.842662 47 H 2.671442 8.952587 7.697009 9.098653 8.168308 48 H 2.673004 8.039927 6.590025 8.252837 6.095072 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973561 4.807039 0.000000 39 H 3.136752 4.686486 2.431170 0.000000 40 H 4.982750 6.165465 6.055318 4.945804 0.000000 41 H 4.509623 6.275379 4.785733 2.500558 4.291370 42 H 6.422535 7.178481 4.529590 5.371320 4.634922 43 H 6.812815 5.587279 6.673659 8.349934 9.327403 44 H 7.261956 8.341005 3.693475 4.687906 7.088124 45 H 7.980187 6.702392 7.475571 9.324012 11.166235 46 H 5.540277 4.967535 4.298692 6.001549 9.453426 47 H 9.715439 8.510030 8.816619 10.758862 13.264915 48 H 7.851222 7.238219 6.365956 8.066130 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241051 0.000000 43 H 10.479569 7.592969 0.000000 44 H 5.807370 4.162743 9.320957 0.000000 45 H 11.662272 9.216636 2.261775 10.139932 0.000000 46 H 8.478420 7.876576 4.774549 7.340595 4.286961 47 H 13.210021 11.081550 4.705399 11.281149 2.454514 48 H 10.520703 10.016726 6.327694 8.865319 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748640 0.0628850 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8429989018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2254 2122. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000259 -0.000001319 -0.000000996 2 9 0.000000151 -0.000001176 -0.000000204 3 9 -0.000000163 0.000000365 -0.000000038 4 8 0.000000108 0.000000615 0.000000271 5 7 0.000000177 -0.000000371 0.000001379 6 7 -0.000000090 -0.000000127 -0.000000532 7 7 -0.000000370 0.000000160 0.000001872 8 7 -0.000000195 -0.000000585 0.000002251 9 7 -0.000000219 0.000001225 -0.000000075 10 6 -0.000000184 -0.000000051 0.000000208 11 6 0.000000133 -0.000000271 -0.000000859 12 6 0.000000075 -0.000000652 0.000000624 13 6 -0.000000014 0.000000087 -0.000000073 14 6 0.000000002 0.000000503 -0.000001213 15 6 0.000000196 -0.000000424 -0.000000763 16 6 0.000000154 -0.000000426 -0.000000125 17 6 -0.000000102 0.000000781 0.000000177 18 6 0.000000237 -0.000000462 -0.000000619 19 6 -0.000000097 -0.000000422 -0.000000209 20 6 -0.000000207 0.000000882 0.000000135 21 6 -0.000000086 -0.000001022 0.000001577 22 6 0.000000221 -0.000001176 -0.000000931 23 6 0.000000173 0.000000332 0.000000175 24 6 0.000000070 -0.000000114 -0.000000549 25 6 -0.000000081 0.000000124 0.000002233 26 6 0.000000182 -0.000000334 -0.000000741 27 6 -0.000000003 0.000000646 -0.000000428 28 6 -0.000000015 -0.000000098 -0.000000696 29 6 -0.000000069 0.000000980 -0.000000122 30 6 -0.000000056 0.000000578 -0.000000296 31 6 -0.000000216 0.000001122 -0.000000139 32 1 0.000000231 -0.000000628 -0.000000903 33 1 0.000000042 -0.000000653 0.000000594 34 1 0.000000133 -0.000001084 0.000000443 35 1 -0.000000021 0.000000903 -0.000001120 36 1 0.000000019 0.000000647 -0.000001282 37 1 0.000000133 0.000000302 -0.000001849 38 1 -0.000000292 0.000000690 0.000000748 39 1 -0.000000223 0.000001252 0.000000269 40 1 0.000000177 -0.000000844 -0.000000206 41 1 -0.000000202 0.000001417 0.000000271 42 1 0.000000049 -0.000001394 0.000001633 43 1 0.000000339 -0.000001601 -0.000000933 44 1 -0.000000369 0.000000509 0.000002750 45 1 0.000000245 -0.000000994 -0.000000840 46 1 -0.000000082 0.000000931 -0.000000232 47 1 0.000000098 -0.000000368 -0.000000635 48 1 -0.000000247 0.000001546 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002750 RMS 0.000000742 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 0.000000050 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 20 68 DE= -3.05D-11 DEPred=-4.52D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00148 0.00254 0.00299 0.00332 0.00567 Eigenvalues --- 0.00617 0.00997 0.01192 0.01525 0.01639 Eigenvalues --- 0.01834 0.01902 0.02010 0.02113 0.02122 Eigenvalues --- 0.02173 0.02189 0.02207 0.02212 0.02226 Eigenvalues --- 0.02229 0.02237 0.02249 0.02262 0.02276 Eigenvalues --- 0.02304 0.02311 0.02337 0.02473 0.02480 Eigenvalues --- 0.02542 0.02794 0.02919 0.03591 0.03931 Eigenvalues --- 0.04923 0.04949 0.05306 0.05483 0.05600 Eigenvalues --- 0.05681 0.05885 0.06087 0.06601 0.06926 Eigenvalues --- 0.07466 0.08243 0.08330 0.09421 0.12297 Eigenvalues --- 0.13305 0.14574 0.15134 0.15904 0.15990 Eigenvalues --- 0.15993 0.15997 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16066 0.16146 0.16620 0.16892 Eigenvalues --- 0.17946 0.19134 0.21036 0.21839 0.22056 Eigenvalues --- 0.22614 0.22806 0.23153 0.23815 0.24105 Eigenvalues --- 0.24314 0.24640 0.24789 0.24983 0.25015 Eigenvalues --- 0.25170 0.25832 0.26265 0.26856 0.27694 Eigenvalues --- 0.27834 0.28818 0.29225 0.30993 0.31474 Eigenvalues --- 0.32051 0.32704 0.33997 0.34537 0.34629 Eigenvalues --- 0.34722 0.34819 0.34848 0.34970 0.35269 Eigenvalues --- 0.35491 0.35511 0.35545 0.35621 0.35692 Eigenvalues --- 0.35728 0.35746 0.35808 0.35981 0.36175 Eigenvalues --- 0.36393 0.39874 0.42149 0.42608 0.42816 Eigenvalues --- 0.43063 0.43606 0.45048 0.45767 0.46368 Eigenvalues --- 0.46793 0.47084 0.47662 0.48038 0.48252 Eigenvalues --- 0.48723 0.49398 0.49887 0.50912 0.52114 Eigenvalues --- 0.52856 0.53449 0.55530 0.56550 0.61589 Eigenvalues --- 0.63650 0.67021 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.52389502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66854 0.33146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94214 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 -0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 0.00000 -0.00000 3.12367 D3 -0.00470 -0.00000 -0.00000 0.00000 0.00000 -0.00470 D4 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 -0.00000 -0.00000 -0.00001 -0.00001 -2.80331 D6 -0.72203 -0.00000 -0.00000 -0.00001 -0.00001 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3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000023 0.000004 NO Predicted change in Energy=-1.133825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756087 2.566250 2 9 0 -3.543376 -1.064390 1.751922 3 9 0 -7.013228 -1.084947 -1.384327 4 8 0 -0.862910 0.247599 -1.285241 5 7 0 -2.102848 2.038666 0.692628 6 7 0 1.537945 -1.033569 0.245856 7 7 0 -1.813316 2.731622 -0.432875 8 7 0 -3.461637 3.752076 0.709155 9 7 0 8.616639 1.011371 -1.643846 10 6 0 -1.550181 -0.226193 -0.152440 11 6 0 -0.892481 -1.580439 0.255426 12 6 0 -1.404829 0.801794 0.992776 13 6 0 -3.031917 -0.458062 -0.478803 14 6 0 -0.804413 -2.536406 -0.938028 15 6 0 0.471518 -1.408360 0.874406 16 6 0 -3.957968 -0.864478 0.476865 17 6 0 -3.518066 -0.274831 -1.772116 18 6 0 2.642579 -0.990297 1.071783 19 6 0 -5.295657 -1.082346 0.208416 20 6 0 -4.853730 -0.481086 -2.094461 21 6 0 -3.089120 2.662024 1.353793 22 6 0 2.397829 -1.348122 2.366189 23 6 0 -5.720270 -0.881216 -1.093529 24 6 0 3.937124 -0.570123 0.504538 25 6 0 -2.655593 3.746361 -0.377880 26 6 0 5.120654 -0.636167 1.247391 27 6 0 3.989596 -0.091603 -0.808304 28 6 0 6.324523 -0.230046 0.700055 29 6 0 5.189450 0.316158 -1.365561 30 6 0 6.364491 0.249937 -0.612524 31 6 0 7.610697 0.671276 -1.184010 32 1 0 -1.541918 -2.019599 1.017004 33 1 0 -0.345640 1.026688 1.126228 34 1 0 -1.811760 0.414549 1.925200 35 1 0 -0.142168 -2.124445 -1.698792 36 1 0 -1.790174 -2.697950 -1.378323 37 1 0 -0.409426 -3.502347 -0.615985 38 1 0 -1.040494 1.204221 -1.362710 39 1 0 -2.815930 0.030278 -2.537551 40 1 0 -5.977900 -1.396734 0.987582 41 1 0 -5.224091 -0.337063 -3.102006 42 1 0 -3.493176 2.294120 2.286079 43 1 0 3.083711 -1.389016 3.198401 44 1 0 -2.683368 4.505141 -1.146708 45 1 0 5.108727 -1.015428 2.262802 46 1 0 3.073004 -0.043912 -1.382747 47 1 0 7.237108 -0.285457 1.282099 48 1 0 5.221890 0.687660 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628553 4.258001 6.293799 0.000000 5 N 5.099220 3.581366 6.179201 2.942334 0.000000 6 N 2.557395 5.299907 8.705326 3.122459 4.784726 7 N 5.971798 4.709156 6.520011 2.792879 1.353061 8 N 7.173331 4.928731 6.355569 4.797120 2.186860 9 N 9.348713 12.794765 15.771958 9.517027 11.019158 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087564 6.355930 2.390868 3.841101 12 C 3.691361 2.938083 6.376876 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908877 4.111518 6.391814 2.806183 5.027549 15 C 1.748212 4.124042 7.824825 3.031002 4.306087 16 C 5.219899 1.355589 3.584306 3.731101 3.451994 17 C 6.257885 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223675 9.963736 4.401863 5.642469 19 C 6.516361 2.335213 2.342410 4.863025 4.491014 20 C 7.393014 4.105110 2.352099 4.136722 4.656648 21 C 5.972011 3.775051 6.077476 4.213070 1.341063 22 C 1.717333 5.979611 10.134279 5.148949 5.875987 23 C 7.477727 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599878 11.123986 5.187707 6.581976 25 C 7.105379 5.335498 6.583575 4.034644 2.089913 26 C 4.708383 8.689266 12.424106 6.557308 7.722789 27 C 4.970610 8.015407 11.062580 4.887672 6.626365 28 C 6.081071 9.958815 13.526681 7.471863 8.727410 29 C 6.287752 9.374799 12.282865 6.053280 7.770506 30 C 6.763471 10.270535 13.466289 7.258641 8.752074 31 C 8.193882 11.663858 14.730364 8.484796 9.987216 32 H 2.772093 2.336314 6.047743 3.301752 4.109668 33 H 3.316595 3.871642 7.430923 2.586451 2.073617 34 H 3.412147 2.283808 6.344818 3.351883 2.059544 35 H 4.371211 4.959774 6.956357 2.513381 5.186004 36 H 4.780914 3.942166 5.466453 3.089457 5.179009 37 H 3.808035 4.623015 7.074204 3.836097 5.939947 38 H 5.232241 4.594774 6.396430 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330193 3.869905 40 H 6.911897 2.573242 2.606734 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760501 5.457608 42 H 5.866585 3.401092 6.105795 4.884759 2.130107 43 H 2.453444 6.790875 11.092431 6.193333 6.702858 44 H 8.044880 6.337298 7.074831 4.632486 3.131080 45 H 4.439776 8.667312 12.658917 7.060049 7.987475 46 H 4.895009 7.392159 10.139814 3.947899 5.952626 47 H 6.782488 10.818794 14.519679 8.513851 9.642810 48 H 7.109292 9.848838 12.403153 6.198723 8.058431 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.936344 2.250005 0.000000 9 N 7.606620 10.640004 12.606857 0.000000 10 C 3.216678 2.982709 4.496959 10.349883 0.000000 11 C 2.491211 4.462686 5.936510 10.037334 1.559778 12 C 3.547727 2.433841 3.607640 10.364628 1.545770 13 C 4.662615 3.414847 4.395585 11.798534 1.534867 14 C 3.024358 5.387503 7.022753 10.091637 2.551548 15 C 1.293372 4.906007 6.490540 8.862263 2.557185 16 C 5.503364 4.284751 4.648965 12.889413 2.569216 17 C 5.496467 3.706548 4.730314 12.203354 2.549174 18 C 1.379944 5.997640 7.738415 6.860810 4.434164 19 C 6.833879 5.204259 5.194806 14.190367 3.858991 20 C 6.829044 4.725090 5.264774 13.560285 3.840554 21 C 6.024506 2.196521 1.320054 12.195709 3.602620 22 C 2.309579 6.497139 7.942992 7.766671 4.815495 23 C 7.382334 5.362215 5.460631 14.471755 4.324852 24 C 2.457185 6.696852 8.571169 5.386515 5.537185 25 C 6.389252 1.319905 1.353287 11.668164 4.129642 26 C 3.741230 7.889565 9.654123 4.826546 6.828443 27 C 2.830043 6.464158 8.520413 4.829514 5.580090 28 C 4.874759 8.733810 10.565335 3.505536 7.920715 29 C 4.213301 7.466130 9.536838 3.508047 6.869383 30 C 5.067519 8.547957 10.514970 2.591444 7.942317 31 C 6.467560 9.675808 11.647832 1.157166 9.262358 32 H 3.324527 4.974928 6.090347 10.929922 2.141021 33 H 2.927048 2.737093 4.160664 9.380618 2.157689 34 H 4.017185 3.305957 3.916624 11.038379 2.189877 35 H 2.791853 5.289298 7.165932 9.303390 2.824369 36 H 4.060111 5.511321 6.982420 11.051304 2.769471 37 H 3.260351 6.392715 7.981143 10.143964 3.499911 38 H 3.774061 1.948025 4.079966 9.663149 1.941808 39 H 5.275922 3.568215 4.980946 11.509340 2.712315 40 H 7.561083 6.033638 5.737538 15.024113 4.719589 41 H 7.577495 5.307963 5.861079 13.982500 4.712732 42 H 6.367747 3.225841 2.147864 12.795990 4.009187 43 H 3.351606 7.358445 8.687276 7.734501 5.835516 44 H 7.101833 2.100456 2.148729 11.838232 4.965703 45 H 4.101083 8.319961 9.929454 5.628077 7.127226 46 H 2.447075 5.699296 7.841372 5.649220 4.787559 47 H 5.840713 9.692991 11.449588 3.485115 8.903811 48 H 4.842161 7.581296 9.713781 3.489398 7.188379 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080937 0.000000 15 C 1.507727 2.901632 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839554 4.480423 17 C 3.565002 3.642736 1.393762 3.629647 4.919934 18 C 3.675780 4.427115 5.906564 4.279199 2.219739 19 C 4.431509 4.393604 2.446737 4.857972 5.814648 20 C 4.735192 4.803305 2.435136 4.686005 6.167031 21 C 4.902053 2.535276 3.618925 6.123398 5.429179 22 C 3.916048 4.579149 6.194217 4.752286 2.437154 23 C 5.061239 5.080180 2.790016 5.189362 6.518350 24 C 4.940433 5.536875 7.038966 5.331927 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167125 6.686888 8.335218 6.594951 4.727564 27 C 5.213716 5.756897 7.038786 5.382975 4.116095 28 C 7.355706 7.803413 9.433168 7.669703 5.972981 29 C 6.573778 7.020121 8.305216 6.651789 5.500027 30 C 7.534404 7.952601 9.423991 7.698236 6.299845 31 C 8.913262 9.275513 10.725574 9.009096 7.715559 32 H 1.092992 2.824826 2.626011 2.152476 2.108997 33 H 2.802578 1.090993 3.463624 4.143340 2.580818 34 H 2.759202 1.088562 2.833631 4.233315 3.104919 35 H 2.162840 4.171537 3.551880 1.089514 2.740572 36 H 2.173435 4.244857 2.714435 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717004 38 H 3.224066 2.417230 2.740482 3.772052 3.757186 39 H 3.754303 3.879388 2.126868 3.632154 4.951610 40 H 5.141137 5.074105 3.422019 5.636647 6.450421 41 H 5.619713 5.714105 3.420740 5.390126 7.028477 42 H 5.089142 2.874171 3.928338 6.399866 5.605352 43 H 4.950541 5.459984 7.196486 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290912 7.000550 45 H 6.353211 6.880529 8.607969 6.893759 4.856516 46 H 4.557368 5.139000 6.185361 4.630839 3.704618 47 H 8.295857 8.714866 10.420337 8.640706 6.870250 48 H 7.035102 7.438030 8.547813 6.985681 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628498 6.822991 0.000000 19 C 1.381645 2.781082 7.985579 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736323 4.310501 6.802306 4.494553 4.988331 22 C 6.648279 7.298995 1.365074 7.994770 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900626 7.800655 1.474503 9.251719 9.167434 25 C 4.866889 4.342550 7.253143 5.534446 5.064560 26 C 9.114121 9.158355 2.509402 10.477503 10.520473 27 C 8.087816 7.571493 2.481297 9.393148 8.944849 28 C 10.304462 10.148409 3.777946 11.661763 11.525003 29 C 9.405513 8.737013 3.759524 10.694423 10.101107 30 C 10.439437 9.964184 4.269390 11.764692 11.339269 31 C 11.787750 11.184380 5.703650 13.099161 12.550650 32 H 2.731914 3.837781 4.309580 3.952571 4.797534 33 H 4.128813 4.489837 3.605641 5.458303 5.741872 34 H 2.887870 4.129996 4.747953 4.162401 5.119904 35 H 4.569609 3.850083 4.088666 5.593019 5.005597 36 H 3.391559 3.002031 5.344942 4.173287 3.848729 37 H 4.554649 4.627866 4.298103 5.514644 5.573665 38 H 4.021841 2.914374 4.930283 5.079689 4.232788 39 H 3.345376 1.082579 6.623005 3.863588 2.147196 40 H 2.150408 3.863338 8.630466 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669608 4.803027 7.064658 4.355014 5.361157 43 H 7.567506 8.338520 2.208185 8.902128 9.583408 44 H 5.752686 4.892442 7.967889 6.315095 5.520070 45 H 9.242149 9.552519 2.738803 10.605480 10.886773 46 H 7.318884 6.606599 2.665639 8.581646 7.970620 47 H 11.238923 11.180434 4.653034 12.603889 12.554991 48 H 9.739582 8.814010 4.626657 10.975823 10.147291 21 22 23 24 25 21 C 0.000000 22 C 6.871159 0.000000 23 C 5.046472 8.836921 0.000000 24 C 7.780496 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596326 7.929351 0.000000 26 C 8.848151 3.028591 11.093493 1.398905 9.072930 27 C 7.897174 3.766957 9.746094 1.398316 7.685947 28 C 9.869556 4.409651 12.195000 2.419412 9.880093 29 C 9.024006 4.948629 10.978601 2.418901 8.618961 30 C 9.952654 5.211614 12.147111 2.795073 9.676877 31 C 11.175402 6.622377 13.421367 4.229350 10.747218 32 H 4.942151 4.218150 4.817560 5.690651 6.035915 33 H 3.201998 3.834560 6.119973 4.612849 3.872318 34 H 2.647508 4.584989 5.105700 6.003127 4.137294 35 H 6.396334 4.855752 5.746928 4.889909 6.521386 36 H 6.154758 5.777783 4.339042 6.393337 6.578676 37 H 7.004303 4.627605 5.941670 5.361530 7.592478 38 H 3.701547 5.678133 5.130479 5.604604 3.168740 39 H 4.705665 7.289028 3.369156 7.430917 4.301065 40 H 4.995265 8.488566 2.159434 9.961141 6.273248 41 H 5.779859 9.434885 2.139224 9.848316 5.540071 42 H 1.080634 6.926491 5.144361 8.160093 3.147575 43 H 7.610345 1.079206 9.807579 2.942074 8.491260 44 H 3.132766 8.509976 6.183724 8.503871 1.080562 45 H 9.030762 2.733193 11.337996 2.159269 9.483275 46 H 7.265158 4.026332 8.837783 2.141366 6.942100 47 H 10.738890 5.071797 13.186818 3.402283 10.810949 48 H 9.323993 5.888747 11.129050 3.401798 8.685165 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808585 6.135680 8.073652 7.512901 8.385550 33 H 5.714905 4.877219 6.800889 6.111553 6.975131 34 H 7.044274 6.433038 8.253217 7.736648 8.562606 35 H 6.212267 4.690085 7.152714 5.873137 7.011011 36 H 7.674950 6.365824 8.732613 7.602641 8.704886 37 H 6.501457 5.569700 7.601710 6.818376 7.743746 38 H 6.939696 5.223823 7.781747 6.292921 7.503814 39 H 8.818123 7.022844 9.700399 8.095764 9.382649 40 H 11.127617 10.211737 12.360965 11.540407 12.554142 41 H 11.225883 9.498071 12.158849 10.577512 11.867490 42 H 9.157702 8.441490 10.260317 9.624697 10.476362 43 H 2.919308 4.307853 4.252977 5.307683 5.288935 44 H 9.647150 8.110057 10.342854 8.920579 10.012785 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292576 3.274580 0.000000 34 H 9.925513 2.612032 1.778364 0.000000 35 H 8.257601 3.057096 4.236954 4.729413 0.000000 36 H 9.988284 2.501876 4.715123 4.538874 1.774128 37 H 9.058927 2.479463 4.852992 4.875063 1.772712 38 H 8.669433 4.038252 2.590203 3.468254 3.464096 39 H 10.533637 4.296506 4.529729 4.590443 3.534877 40 H 13.915547 4.479594 6.133070 4.638598 6.465442 41 H 13.016422 5.775428 6.598262 6.122231 5.566838 42 H 11.746111 4.901645 3.585891 2.547583 6.828774 43 H 6.629022 5.152919 4.678673 5.370245 5.910131 44 H 10.984885 6.968270 4.767688 5.189341 7.121370 45 H 4.580975 6.840428 5.933984 7.074741 6.670535 46 H 4.598005 5.564140 4.373588 5.917231 3.842634 47 H 2.671442 8.952587 7.697018 9.098659 8.168311 48 H 2.673004 8.039925 6.590076 8.252877 6.095048 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973563 4.807039 0.000000 39 H 3.136752 4.686482 2.431166 0.000000 40 H 4.982742 6.165464 6.055314 4.945805 0.000000 41 H 4.509618 6.275374 4.785728 2.500557 4.291370 42 H 6.422524 7.178476 4.529590 5.371317 4.634906 43 H 6.812817 5.587282 6.673655 8.349929 9.327411 44 H 7.261953 8.341004 3.693476 4.687901 7.088107 45 H 7.980195 6.702402 7.475566 9.324006 11.166239 46 H 5.540256 4.967496 4.298733 6.001552 9.453437 47 H 9.715441 8.510028 8.816623 10.758856 13.264920 48 H 7.851202 7.238182 6.365994 8.066133 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241045 0.000000 43 H 10.479566 7.592975 0.000000 44 H 5.807357 4.162743 9.320958 0.000000 45 H 11.662267 9.216637 2.261770 10.139931 0.000000 46 H 8.478418 7.876636 4.774552 7.340669 4.286962 47 H 13.210015 11.081569 4.705397 11.281169 2.454514 48 H 10.520700 10.016793 6.327696 8.865406 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426876276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3401 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000312 -0.000001389 -0.000000966 2 9 0.000000153 -0.000001130 -0.000000346 3 9 -0.000000054 0.000000385 -0.000000000 4 8 -0.000000103 0.000000677 0.000000248 5 7 0.000000030 -0.000000526 0.000001227 6 7 0.000000084 -0.000000026 -0.000000645 7 7 -0.000000216 0.000000102 0.000001856 8 7 -0.000000142 -0.000000389 0.000002294 9 7 -0.000000175 0.000001321 -0.000000083 10 6 -0.000000018 0.000000043 0.000000026 11 6 0.000000090 -0.000000201 -0.000000694 12 6 -0.000000017 -0.000000536 0.000000607 13 6 -0.000000076 0.000000061 0.000000109 14 6 0.000000059 0.000000439 -0.000001249 15 6 0.000000110 -0.000000471 -0.000000752 16 6 0.000000081 -0.000000470 -0.000000071 17 6 -0.000000091 0.000000782 0.000000196 18 6 0.000000143 -0.000000510 -0.000000647 19 6 0.000000176 -0.000000380 -0.000000084 20 6 -0.000000154 0.000000900 0.000000133 21 6 0.000000055 -0.000001072 0.000001726 22 6 0.000000239 -0.000001142 -0.000000901 23 6 -0.000000092 0.000000290 0.000000040 24 6 0.000000037 -0.000000086 -0.000000579 25 6 -0.000000272 0.000000071 0.000002250 26 6 0.000000135 -0.000000431 -0.000000690 27 6 -0.000000054 0.000000635 -0.000000325 28 6 0.000000083 -0.000000112 -0.000000541 29 6 -0.000000175 0.000001016 -0.000000200 30 6 -0.000000079 0.000000629 -0.000000302 31 6 -0.000000110 0.000001021 -0.000000190 32 1 0.000000187 -0.000000619 -0.000000943 33 1 0.000000019 -0.000000648 0.000000633 34 1 0.000000139 -0.000001147 0.000000408 35 1 -0.000000023 0.000000918 -0.000001111 36 1 0.000000019 0.000000650 -0.000001277 37 1 0.000000120 0.000000314 -0.000001821 38 1 -0.000000177 0.000000634 0.000000788 39 1 -0.000000194 0.000001233 0.000000275 40 1 0.000000134 -0.000000843 -0.000000244 41 1 -0.000000236 0.000001416 0.000000262 42 1 0.000000043 -0.000001429 0.000001606 43 1 0.000000305 -0.000001594 -0.000000957 44 1 -0.000000314 0.000000483 0.000002719 45 1 0.000000236 -0.000001005 -0.000000916 46 1 -0.000000106 0.000000930 -0.000000202 47 1 0.000000117 -0.000000374 -0.000000686 48 1 -0.000000228 0.000001580 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000741 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 0.000000041 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 20 69 DE= -2.41D-11 DEPred=-1.13D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00263 0.00298 0.00333 0.00537 Eigenvalues --- 0.00622 0.01000 0.01200 0.01524 0.01631 Eigenvalues --- 0.01832 0.01891 0.02014 0.02112 0.02122 Eigenvalues --- 0.02173 0.02190 0.02204 0.02212 0.02225 Eigenvalues --- 0.02228 0.02237 0.02249 0.02262 0.02277 Eigenvalues --- 0.02304 0.02311 0.02337 0.02470 0.02481 Eigenvalues --- 0.02539 0.02792 0.02927 0.03596 0.03933 Eigenvalues --- 0.04923 0.04946 0.05247 0.05484 0.05603 Eigenvalues --- 0.05687 0.05892 0.06073 0.06604 0.06830 Eigenvalues --- 0.07464 0.08275 0.08335 0.09434 0.12279 Eigenvalues --- 0.13737 0.14529 0.15226 0.15947 0.15990 Eigenvalues --- 0.15993 0.15998 0.16001 0.16006 0.16010 Eigenvalues --- 0.16026 0.16069 0.16149 0.16708 0.16897 Eigenvalues --- 0.17937 0.19121 0.20896 0.21835 0.22116 Eigenvalues --- 0.22626 0.22820 0.23185 0.23805 0.24128 Eigenvalues --- 0.24303 0.24645 0.24805 0.24960 0.25014 Eigenvalues --- 0.25159 0.25836 0.26236 0.26877 0.27779 Eigenvalues --- 0.27926 0.28749 0.29283 0.31037 0.31484 Eigenvalues --- 0.32053 0.32762 0.34009 0.34568 0.34637 Eigenvalues --- 0.34750 0.34817 0.34940 0.35019 0.35285 Eigenvalues --- 0.35502 0.35514 0.35549 0.35625 0.35695 Eigenvalues --- 0.35736 0.35777 0.35822 0.35974 0.36181 Eigenvalues --- 0.36400 0.40104 0.42179 0.42698 0.42881 Eigenvalues --- 0.43080 0.43921 0.45094 0.45783 0.46533 Eigenvalues --- 0.46800 0.47124 0.47708 0.48082 0.48243 Eigenvalues --- 0.48721 0.49465 0.49931 0.50906 0.52307 Eigenvalues --- 0.52985 0.53407 0.55518 0.56523 0.61703 Eigenvalues --- 0.63925 0.67235 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.67336170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24639698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 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-0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.643985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756089 2.566265 2 9 0 -3.543377 -1.064375 1.751932 3 9 0 -7.013229 -1.084962 -1.384315 4 8 0 -0.862908 0.247573 -1.285247 5 7 0 -2.102838 2.038672 0.692594 6 7 0 1.537940 -1.033568 0.245869 7 7 0 -1.813292 2.731614 -0.432914 8 7 0 -3.461611 3.752095 0.709094 9 7 0 8.616619 1.011418 -1.643838 10 6 0 -1.550180 -0.226202 -0.152440 11 6 0 -0.892484 -1.580444 0.255446 12 6 0 -1.404827 0.801800 0.992763 13 6 0 -3.031917 -0.458072 -0.478799 14 6 0 -0.804419 -2.536428 -0.937994 15 6 0 0.471515 -1.408360 0.874423 16 6 0 -3.957969 -0.864476 0.476873 17 6 0 -3.518067 -0.274853 -1.772114 18 6 0 2.642577 -0.990299 1.071792 19 6 0 -5.295658 -1.082346 0.208427 20 6 0 -4.853731 -0.481110 -2.094457 21 6 0 -3.089108 2.662047 1.353747 22 6 0 2.397833 -1.348125 2.366198 23 6 0 -5.720271 -0.881229 -1.093520 24 6 0 3.937119 -0.570120 0.504544 25 6 0 -2.655561 3.746360 -0.377936 26 6 0 5.120671 -0.636288 1.247348 27 6 0 3.989564 -0.091472 -0.808252 28 6 0 6.324538 -0.230155 0.700014 29 6 0 5.189414 0.316302 -1.365508 30 6 0 6.364478 0.249961 -0.612517 31 6 0 7.610681 0.671313 -1.184003 32 1 0 -1.541923 -2.019591 1.017030 33 1 0 -0.345639 1.026690 1.126218 34 1 0 -1.811767 0.414569 1.925189 35 1 0 -0.142173 -2.124479 -1.698763 36 1 0 -1.790180 -2.697975 -1.378288 37 1 0 -0.409434 -3.502365 -0.615938 38 1 0 -1.040480 1.204196 -1.362724 39 1 0 -2.815930 0.030247 -2.537552 40 1 0 -5.977901 -1.396725 0.987596 41 1 0 -5.224092 -0.337097 -3.102003 42 1 0 -3.493174 2.294157 2.286034 43 1 0 3.083718 -1.389011 3.198409 44 1 0 -2.683324 4.505131 -1.146773 45 1 0 5.108765 -1.015662 2.262718 46 1 0 3.072955 -0.043690 -1.382661 47 1 0 7.237140 -0.285664 1.282020 48 1 0 5.221834 0.687907 -2.383206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628561 4.258001 6.293799 0.000000 5 N 5.099241 3.581375 6.179206 2.942332 0.000000 6 N 2.557395 5.299902 8.705322 3.122453 4.784713 7 N 5.971812 4.709169 6.520028 2.792877 1.353061 8 N 7.173355 4.928750 6.355586 4.797117 2.186860 9 N 9.348711 12.794752 15.771948 9.517011 11.019116 10 C 3.870999 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087560 6.355929 2.390869 3.841100 12 C 3.691381 2.938085 6.376875 2.406278 1.451610 13 C 5.019707 2.367564 4.130835 2.419275 2.910169 14 C 3.908868 4.111512 6.391813 2.806183 5.027549 15 C 1.748212 4.124040 7.824824 3.031002 4.306087 16 C 5.219907 1.355589 3.584307 3.731101 3.452002 17 C 6.257892 3.611493 3.608715 2.749515 3.664704 18 C 2.536378 6.223673 9.963735 4.401862 5.642466 19 C 6.516367 2.335213 2.342410 4.863025 4.491021 20 C 7.393021 4.105110 2.352099 4.136722 4.656648 21 C 5.972037 3.775067 6.077481 4.213068 1.341063 22 C 1.717333 5.979616 10.134283 5.148955 5.876000 23 C 7.477733 3.587340 1.340824 4.990484 4.980146 24 C 3.983454 7.599874 11.123982 5.187700 6.581963 25 C 7.105396 5.335516 6.583597 4.034641 2.089913 26 C 4.708383 8.689280 12.424110 6.557322 7.722839 27 C 4.970607 8.015378 11.062565 4.887634 6.626267 28 C 6.081071 9.958825 13.526683 7.471872 8.727444 29 C 6.287749 9.374771 12.282849 6.053245 7.770410 30 C 6.763469 10.270525 13.466282 7.258628 8.752042 31 C 8.193880 11.663847 14.730355 8.484781 9.987178 32 H 2.772093 2.336309 6.047742 3.301753 4.109669 33 H 3.316611 3.871641 7.430923 2.586457 2.073616 34 H 3.412174 2.283805 6.344811 3.351883 2.059544 35 H 4.371203 4.959769 6.956356 2.513381 5.186003 36 H 4.780907 3.942160 5.466451 3.089457 5.179009 37 H 3.808019 4.623008 7.074203 3.836098 5.939947 38 H 5.232248 4.594779 6.396440 0.976045 2.459530 39 H 6.472765 4.486318 4.493436 2.330191 3.869899 40 H 6.911903 2.573242 2.606734 5.833754 5.187012 41 H 8.350658 5.187911 2.590514 4.760500 5.457607 42 H 5.866617 3.401106 6.105792 4.884757 2.130107 43 H 2.453445 6.790881 11.092436 6.193338 6.702871 44 H 8.044895 6.337317 7.074861 4.632483 3.131079 45 H 4.439776 8.667343 12.658925 7.060078 7.987581 46 H 4.895004 7.392111 10.139791 3.947827 5.952457 47 H 6.782490 10.818815 14.519685 8.513871 9.642881 48 H 7.109288 9.848796 12.403130 6.198670 8.058284 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.936329 2.250005 0.000000 9 N 7.606619 10.639946 12.606794 0.000000 10 C 3.216672 2.982711 4.496960 10.349869 0.000000 11 C 2.491210 4.462686 5.936512 10.037334 1.559778 12 C 3.547719 2.433840 3.607640 10.364603 1.545770 13 C 4.662610 3.414857 4.395592 11.798522 1.534867 14 C 3.024362 5.387503 7.022755 10.091650 2.551548 15 C 1.293373 4.906002 6.490540 8.862262 2.557185 16 C 5.503360 4.284765 4.648981 12.889401 2.569216 17 C 5.496464 3.706556 4.730316 12.203342 2.549174 18 C 1.379943 5.997628 7.738409 6.860809 4.434163 19 C 6.833875 5.204275 5.194826 14.190356 3.858991 20 C 6.829041 4.725102 5.264781 13.560275 3.840554 21 C 6.024495 2.196521 1.320054 12.195661 3.602621 22 C 2.309579 6.497143 7.943005 7.766669 4.815502 23 C 7.382330 5.362231 5.460645 14.471745 4.324852 24 C 2.457184 6.696827 8.571149 5.386514 5.537180 25 C 6.389232 1.319905 1.353287 11.668096 4.129644 26 C 3.741224 7.889606 9.654180 4.826546 6.828458 27 C 2.830049 6.464041 8.520291 4.829514 5.580055 28 C 4.874755 8.733835 10.565373 3.505536 7.920724 29 C 4.213305 7.466013 9.536712 3.508047 6.869350 30 C 5.067518 8.547911 10.514924 2.591444 7.942306 31 C 6.467559 9.675755 11.647776 1.157166 9.262345 32 H 3.324528 4.974930 6.090352 10.929923 2.141022 33 H 2.927037 2.737090 4.160662 9.380592 2.157690 34 H 4.017182 3.305957 3.916626 11.038361 2.189876 35 H 2.791856 5.289296 7.165931 9.303403 2.824369 36 H 4.060114 5.511325 6.982424 11.051316 2.769471 37 H 3.260359 6.392715 7.981146 10.143987 3.499911 38 H 3.774044 1.948021 4.079962 9.663113 1.941809 39 H 5.275919 3.568216 4.980940 11.509327 2.712314 40 H 7.561079 6.033656 5.737563 15.024102 4.719589 41 H 7.577493 5.307973 5.861082 13.982491 4.712732 42 H 6.367741 3.225841 2.147864 12.795952 4.009187 43 H 3.351606 7.358448 8.687290 7.734495 5.835523 44 H 7.101810 2.100456 2.148729 11.838151 4.965705 45 H 4.101071 8.320058 9.929582 5.628079 7.127256 46 H 2.447087 5.699099 7.841172 5.649220 4.787497 47 H 5.840706 9.693053 11.449674 3.485115 8.903832 48 H 4.842168 7.581120 9.713588 3.489397 7.188331 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529860 0.000000 14 C 1.531653 3.902830 3.080937 0.000000 15 C 1.507726 2.901633 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839550 4.480422 17 C 3.565004 3.642733 1.393762 3.629650 4.919935 18 C 3.675779 4.427116 5.906563 4.279198 2.219739 19 C 4.431507 4.393604 2.446737 4.857969 5.814647 20 C 4.735193 4.803303 2.435136 4.686007 6.167032 21 C 4.902055 2.535277 3.618928 6.123399 5.429180 22 C 3.916048 4.579162 6.194222 4.752280 2.437154 23 C 5.061239 5.080179 2.790016 5.189362 6.518350 24 C 4.940432 5.536869 7.038962 5.331928 3.584671 25 C 5.646632 3.480457 4.222448 6.573721 6.157771 26 C 6.167118 6.686931 8.335229 6.594918 4.727560 27 C 5.213721 5.756827 7.038759 5.383021 4.116098 28 C 7.355700 7.803443 9.433175 7.669680 5.972978 29 C 6.573783 7.020054 8.305190 6.651832 5.500029 30 C 7.534404 7.952582 9.423982 7.698245 6.299844 31 C 8.913261 9.275490 10.725563 9.009107 7.715558 32 H 1.092992 2.824825 2.626011 2.152476 2.108998 33 H 2.802576 1.090993 3.463624 4.143339 2.580816 34 H 2.759202 1.088562 2.833625 4.233314 3.104924 35 H 2.162840 4.171537 3.551879 1.089514 2.740571 36 H 2.173436 4.244857 2.714435 1.091642 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717003 38 H 3.224065 2.417227 2.740489 3.772054 3.757180 39 H 3.754305 3.879385 2.126868 3.632159 4.951612 40 H 5.141134 5.074105 3.422018 5.636643 6.450420 41 H 5.619715 5.714103 3.420740 5.390130 7.028478 42 H 5.089145 2.874173 3.928336 6.399868 5.605357 43 H 4.950542 5.459998 7.196492 5.791719 3.496411 44 H 6.496734 4.463947 5.020069 7.290914 7.000544 45 H 6.353196 6.880613 8.607992 6.893694 4.856507 46 H 4.557380 5.138874 6.185316 4.630928 3.704624 47 H 8.295849 8.714922 10.420353 8.640664 6.870245 48 H 7.035112 7.437929 8.547774 6.985750 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628496 6.822991 0.000000 19 C 1.381645 2.781082 7.985578 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736334 4.310498 6.802305 4.494563 4.988330 22 C 6.648283 7.299000 1.365074 7.994774 8.557706 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900621 7.800651 1.474503 9.251715 9.167430 25 C 4.866906 4.342557 7.253131 5.534468 5.064573 26 C 9.114132 9.158362 2.509401 10.477511 10.520477 27 C 8.087791 7.571472 2.481296 9.393126 8.944832 28 C 10.304469 10.148413 3.777945 11.661768 11.525005 29 C 9.405488 8.736991 3.759523 10.694401 10.101089 30 C 10.439427 9.964175 4.269389 11.764683 11.339261 31 C 11.787739 11.184370 5.703649 13.099151 12.550640 32 H 2.731911 3.837783 4.309580 3.952568 4.797536 33 H 4.128812 4.489838 3.605640 5.458303 5.741873 34 H 2.887864 4.129989 4.747960 4.162394 5.119897 35 H 4.569606 3.850086 4.088664 5.593016 5.005599 36 H 3.391556 3.002035 5.344940 4.173284 3.848732 37 H 4.554645 4.627869 4.298102 5.514640 5.573668 38 H 4.021848 2.914383 4.930272 5.079698 4.232798 39 H 3.345376 1.082579 6.623004 3.863588 2.147197 40 H 2.150408 3.863338 8.630465 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669613 4.803019 7.064664 4.355017 5.361149 43 H 7.567512 8.338526 2.208184 8.902133 9.583413 44 H 5.752706 4.892453 7.967873 6.315122 5.520089 45 H 9.242172 9.552533 2.738800 10.605497 10.886783 46 H 7.318841 6.606563 2.665639 8.581611 7.970592 47 H 11.238939 11.180444 4.653033 12.603902 12.554998 48 H 9.739545 8.813979 4.626657 10.975792 10.147266 21 22 23 24 25 21 C 0.000000 22 C 6.871176 0.000000 23 C 5.046477 8.836925 0.000000 24 C 7.780483 2.537804 9.793660 0.000000 25 C 2.088642 7.682502 5.596346 7.929325 0.000000 26 C 8.848210 3.028595 11.093498 1.398904 9.072978 27 C 7.897070 3.766951 9.746076 1.398316 7.685819 28 C 9.869596 4.409653 12.195002 2.419412 9.880122 29 C 9.023901 4.948623 10.978583 2.418901 8.618829 30 C 9.952620 5.211612 12.147103 2.795073 9.676824 31 C 11.175360 6.622374 13.421358 4.229350 10.747156 32 H 4.942155 4.218150 4.817560 5.690650 6.035919 33 H 3.201997 3.834571 6.119973 4.612840 3.872315 34 H 2.647509 4.585009 5.105693 6.003127 4.137295 35 H 6.396333 4.855746 5.746927 4.889909 6.521385 36 H 6.154760 5.777778 4.339041 6.393338 6.578681 37 H 7.004305 4.627595 5.941669 5.361536 7.592480 38 H 3.701543 5.678133 5.130489 5.604585 3.168736 39 H 4.705657 7.289033 3.369156 7.430912 4.301064 40 H 4.995279 8.488570 2.159433 9.961136 6.273273 41 H 5.779855 9.434889 2.139223 9.848313 5.540082 42 H 1.080634 6.926514 5.144358 8.160088 3.147575 43 H 7.610364 1.079206 9.807585 2.942072 8.491266 44 H 3.132766 8.509978 6.183750 8.503839 1.080562 45 H 9.030886 2.733202 11.338008 2.159268 9.483388 46 H 7.264982 4.026323 8.837754 2.141366 6.941890 47 H 10.738974 5.071801 13.186827 3.402283 10.811022 48 H 9.323831 5.888740 11.129023 3.401798 8.684964 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808578 6.135686 8.073647 7.512907 8.385551 33 H 5.714955 4.877135 6.800924 6.111477 6.975111 34 H 7.044321 6.432979 8.253252 7.736593 8.562594 35 H 6.212231 4.690136 7.152687 5.873184 7.011020 36 H 7.674919 6.365866 8.732589 7.602681 8.704894 37 H 6.501408 5.569773 7.601675 6.818444 7.743762 38 H 6.939715 5.223747 7.781756 6.292848 7.503784 39 H 8.818128 7.022823 9.700401 8.095742 9.382640 40 H 11.127626 10.211715 12.360971 11.540385 12.554133 41 H 11.225885 9.498057 12.158849 10.577498 11.867482 42 H 9.157767 8.441398 10.260364 9.624603 10.476337 43 H 2.919317 4.307842 4.252980 5.307672 5.288929 44 H 9.647194 8.109919 10.342878 8.920433 10.012723 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393152 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292553 3.274576 0.000000 34 H 9.925497 2.612030 1.778364 0.000000 35 H 8.257612 3.057096 4.236955 4.729412 0.000000 36 H 9.988295 2.501877 4.715123 4.538872 1.774128 37 H 9.058947 2.479463 4.852991 4.875063 1.772713 38 H 8.669399 4.038252 2.590202 3.468251 3.464096 39 H 10.533626 4.296508 4.529730 4.590436 3.534882 40 H 13.915537 4.479591 6.133069 4.638593 6.465438 41 H 13.016413 5.775430 6.598263 6.122224 5.566841 42 H 11.746078 4.901650 3.585892 2.547585 6.828774 43 H 6.629016 5.152921 4.678683 5.370266 5.910125 44 H 10.984811 6.968274 4.767684 5.189341 7.121368 45 H 4.580977 6.840413 5.934084 7.074831 6.670468 46 H 4.598005 5.564152 4.373439 5.917125 3.842740 47 H 2.671442 8.952579 7.697083 9.098720 8.168266 48 H 2.673004 8.039936 6.589961 8.252789 6.095125 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136758 4.686488 2.431173 0.000000 40 H 4.982737 6.165458 6.055322 4.945804 0.000000 41 H 4.509622 6.275378 4.785738 2.500558 4.291370 42 H 6.422525 7.178479 4.529586 5.371306 4.634913 43 H 6.812813 5.587273 6.673655 8.349933 9.327416 44 H 7.261959 8.341005 3.693473 4.687904 7.088137 45 H 7.980134 6.702303 7.475614 9.324017 11.166257 46 H 5.540337 4.967628 4.298600 6.001517 9.453402 47 H 9.715400 8.509966 8.816652 10.758864 13.264934 48 H 7.851268 7.238288 6.365887 8.066102 11.880323 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479572 7.593001 0.000000 44 H 5.807375 4.162743 9.320960 0.000000 45 H 11.662273 9.216767 2.261796 10.140041 0.000000 46 H 8.478397 7.876477 4.774537 7.340447 4.286961 47 H 13.210020 11.081659 4.705406 11.281239 2.454516 48 H 10.520679 10.016647 6.327682 8.865184 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748637 0.0628851 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8429189946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000334 -0.000001345 -0.000000857 2 9 0.000000167 -0.000001188 -0.000000123 3 9 -0.000000037 0.000000387 0.000000010 4 8 0.000000029 0.000000607 0.000000338 5 7 0.000000230 -0.000000448 0.000001333 6 7 0.000000020 -0.000000004 -0.000000745 7 7 -0.000000388 0.000000152 0.000001829 8 7 -0.000000192 -0.000000614 0.000002354 9 7 -0.000000106 0.000001308 -0.000000127 10 6 -0.000000129 -0.000000048 0.000000010 11 6 -0.000000001 -0.000000202 -0.000000807 12 6 0.000000062 -0.000000719 0.000000804 13 6 0.000000071 0.000000132 -0.000000057 14 6 0.000000023 0.000000531 -0.000001223 15 6 0.000000216 -0.000000563 -0.000000747 16 6 0.000000004 -0.000000426 -0.000000233 17 6 -0.000000093 0.000000731 0.000000200 18 6 0.000000195 -0.000000496 -0.000000656 19 6 0.000000064 -0.000000423 -0.000000091 20 6 -0.000000128 0.000000907 0.000000156 21 6 -0.000000198 -0.000000940 0.000001734 22 6 0.000000171 -0.000001234 -0.000000934 23 6 -0.000000045 0.000000316 0.000000047 24 6 0.000000003 -0.000000064 -0.000000565 25 6 -0.000000097 0.000000220 0.000002128 26 6 0.000000162 -0.000000439 -0.000000626 27 6 0.000000006 0.000000641 -0.000000443 28 6 0.000000141 -0.000000050 -0.000000613 29 6 -0.000000136 0.000000982 -0.000000236 30 6 -0.000000038 0.000000631 -0.000000312 31 6 -0.000000367 0.000000981 -0.000000048 32 1 0.000000211 -0.000000604 -0.000000953 33 1 0.000000046 -0.000000664 0.000000612 34 1 0.000000184 -0.000001075 0.000000414 35 1 -0.000000017 0.000000888 -0.000001123 36 1 0.000000043 0.000000659 -0.000001251 37 1 0.000000134 0.000000323 -0.000001828 38 1 -0.000000329 0.000000665 0.000000742 39 1 -0.000000249 0.000001246 0.000000253 40 1 0.000000133 -0.000000841 -0.000000227 41 1 -0.000000208 0.000001428 0.000000257 42 1 0.000000135 -0.000001431 0.000001548 43 1 0.000000303 -0.000001595 -0.000000913 44 1 -0.000000341 0.000000506 0.000002718 45 1 0.000000247 -0.000000918 -0.000000903 46 1 -0.000000063 0.000000903 -0.000000224 47 1 0.000000086 -0.000000343 -0.000000634 48 1 -0.000000256 0.000001528 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000742 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 0.000000052 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 20 70 DE= 2.73D-12 DEPred=-3.64D-11 R=-7.49D-02 Trust test=-7.49D-02 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00180 0.00274 0.00302 0.00360 0.00526 Eigenvalues --- 0.00585 0.01005 0.01215 0.01527 0.01622 Eigenvalues --- 0.01833 0.01896 0.02015 0.02113 0.02122 Eigenvalues --- 0.02173 0.02190 0.02204 0.02211 0.02225 Eigenvalues --- 0.02228 0.02237 0.02248 0.02263 0.02277 Eigenvalues --- 0.02303 0.02310 0.02339 0.02450 0.02476 Eigenvalues --- 0.02539 0.02800 0.02934 0.03560 0.03937 Eigenvalues --- 0.04935 0.04953 0.05266 0.05483 0.05601 Eigenvalues --- 0.05670 0.05877 0.06083 0.06585 0.06863 Eigenvalues --- 0.07461 0.08287 0.08340 0.09405 0.12126 Eigenvalues --- 0.13594 0.14503 0.15106 0.15940 0.15987 Eigenvalues --- 0.15993 0.15999 0.16001 0.16006 0.16009 Eigenvalues --- 0.16023 0.16062 0.16153 0.16675 0.16933 Eigenvalues --- 0.17942 0.19202 0.20934 0.21654 0.21989 Eigenvalues --- 0.22599 0.22775 0.23155 0.23831 0.24126 Eigenvalues --- 0.24233 0.24614 0.24784 0.24866 0.24998 Eigenvalues --- 0.25155 0.25832 0.26255 0.26839 0.27637 Eigenvalues --- 0.27775 0.28734 0.29319 0.31041 0.31492 Eigenvalues --- 0.32074 0.32763 0.33900 0.34563 0.34642 Eigenvalues --- 0.34745 0.34823 0.34955 0.35052 0.35283 Eigenvalues --- 0.35505 0.35514 0.35561 0.35629 0.35692 Eigenvalues --- 0.35736 0.35769 0.35827 0.35972 0.36189 Eigenvalues --- 0.36365 0.39970 0.42109 0.42396 0.42918 Eigenvalues --- 0.43069 0.43616 0.45093 0.45780 0.46490 Eigenvalues --- 0.46861 0.47124 0.47640 0.48091 0.48236 Eigenvalues --- 0.48705 0.49421 0.49904 0.50822 0.52325 Eigenvalues --- 0.52822 0.53422 0.55598 0.56527 0.61687 Eigenvalues --- 0.63726 0.67350 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.86260696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47609 0.52391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 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1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00236 D79 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D80 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13306 0.00000 -0.00001 0.00000 -0.00001 -3.13306 D87 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D88 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D89 -3.02413 -0.00000 -0.00006 0.00000 -0.00005 -3.02418 D90 0.11835 -0.00000 -0.00006 0.00000 -0.00005 0.11830 D91 0.12383 -0.00000 -0.00006 0.00000 -0.00006 0.12377 D92 -3.01687 -0.00000 -0.00006 0.00000 -0.00006 -3.01693 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.13963 D115 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.881868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756078 2.566261 2 9 0 -3.543381 -1.064381 1.751925 3 9 0 -7.013223 -1.084961 -1.384334 4 8 0 -0.862907 0.247593 -1.285237 5 7 0 -2.102849 2.038670 0.692618 6 7 0 1.537944 -1.033566 0.245864 7 7 0 -1.813311 2.731623 -0.432886 8 7 0 -3.461641 3.752079 0.709128 9 7 0 8.616634 1.011377 -1.643851 10 6 0 -1.550180 -0.226193 -0.152436 11 6 0 -0.892481 -1.580437 0.255440 12 6 0 -1.404832 0.801801 0.992775 13 6 0 -3.031915 -0.458065 -0.478802 14 6 0 -0.804415 -2.536412 -0.938008 15 6 0 0.471518 -1.408355 0.874417 16 6 0 -3.957969 -0.864476 0.476866 17 6 0 -3.518061 -0.274841 -1.772117 18 6 0 2.642580 -0.990295 1.071788 19 6 0 -5.295657 -1.082348 0.208414 20 6 0 -4.853724 -0.481100 -2.094465 21 6 0 -3.089128 2.662030 1.353774 22 6 0 2.397833 -1.348116 2.366195 23 6 0 -5.720266 -0.881226 -1.093533 24 6 0 3.937124 -0.570122 0.504540 25 6 0 -2.655589 3.746361 -0.377901 26 6 0 5.120665 -0.636228 1.247367 27 6 0 3.989583 -0.091541 -0.808281 28 6 0 6.324534 -0.230105 0.700030 29 6 0 5.189435 0.316222 -1.365539 30 6 0 6.364488 0.249940 -0.612525 31 6 0 7.610693 0.671281 -1.184014 32 1 0 -1.541918 -2.019591 1.017021 33 1 0 -0.345644 1.026695 1.126230 34 1 0 -1.811766 0.414560 1.925200 35 1 0 -0.142171 -2.124456 -1.698775 36 1 0 -1.790176 -2.697960 -1.378301 37 1 0 -0.409427 -3.502350 -0.615959 38 1 0 -1.040489 1.204215 -1.362711 39 1 0 -2.815923 0.030265 -2.537551 40 1 0 -5.977902 -1.396733 0.987580 41 1 0 -5.224082 -0.337082 -3.102011 42 1 0 -3.493189 2.294129 2.286058 43 1 0 3.083717 -1.389004 3.198407 44 1 0 -2.683360 4.505137 -1.146732 45 1 0 5.108749 -1.015543 2.262759 46 1 0 3.072982 -0.043804 -1.382706 47 1 0 7.237128 -0.285566 1.282055 48 1 0 5.221866 0.687773 -2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628553 4.258001 6.293799 0.000000 5 N 5.099228 3.581367 6.179204 2.942334 0.000000 6 N 2.557395 5.299909 8.705323 3.122455 4.784726 7 N 5.971802 4.709159 6.520019 2.792879 1.353061 8 N 7.173341 4.928731 6.355570 4.797118 2.186860 9 N 9.348712 12.794766 15.771950 9.517020 11.019153 10 C 3.870992 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691369 2.938084 6.376877 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419275 2.910167 14 C 3.908874 4.111514 6.391808 2.806185 5.027549 15 C 1.748212 4.124046 7.824825 3.031000 4.306089 16 C 5.219907 1.355589 3.584307 3.731101 3.451996 17 C 6.257888 3.611493 3.608715 2.749515 3.664706 18 C 2.536378 6.223680 9.963736 4.401860 5.642473 19 C 6.516368 2.335213 2.342410 4.863025 4.491017 20 C 7.393018 4.105110 2.352099 4.136722 4.656649 21 C 5.972022 3.775050 6.077474 4.213068 1.341063 22 C 1.717333 5.979620 10.134283 5.148948 5.875996 23 C 7.477733 3.587340 1.340824 4.990483 4.980144 24 C 3.983455 7.599883 11.123983 5.187702 6.581979 25 C 7.105385 5.335500 6.583581 4.034643 2.089913 26 C 4.708383 8.689280 12.424108 6.557313 7.722823 27 C 4.970609 8.015399 11.062570 4.887653 6.626329 28 C 6.081071 9.958827 13.526681 7.471866 8.727439 29 C 6.287751 9.374792 12.282854 6.053263 7.770473 30 C 6.763470 10.270537 13.466283 7.258635 8.752072 31 C 8.193880 11.663860 14.730357 8.484789 9.987212 32 H 2.772094 2.336314 6.047744 3.301753 4.109667 33 H 3.316599 3.871643 7.430924 2.586452 2.073617 34 H 3.412158 2.283808 6.344819 3.351883 2.059544 35 H 4.371209 4.959770 6.956348 2.513382 5.186004 36 H 4.780911 3.942160 5.466445 3.089461 5.179009 37 H 3.808030 4.623012 7.074199 3.836099 5.939947 38 H 5.232242 4.594775 6.396432 0.976045 2.459533 39 H 6.472759 4.486319 4.493435 2.330192 3.869904 40 H 6.911905 2.573242 2.606734 5.833754 5.187006 41 H 8.350655 5.187911 2.590514 4.760500 5.457610 42 H 5.866599 3.401089 6.105789 4.884756 2.130107 43 H 2.453444 6.790885 11.092436 6.193331 6.702865 44 H 8.044885 6.337301 7.074840 4.632485 3.131080 45 H 4.439776 8.667335 12.658922 7.060061 7.987535 46 H 4.895007 7.392141 10.139799 3.947864 5.952554 47 H 6.782489 10.818812 14.519681 8.513860 9.642857 48 H 7.109290 9.848823 12.403137 6.198698 8.058373 6 7 8 9 10 6 N 0.000000 7 N 5.086085 0.000000 8 N 6.936344 2.250005 0.000000 9 N 7.606619 10.639992 12.606851 0.000000 10 C 3.216677 2.982711 4.496957 10.349880 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547729 2.433840 3.607640 10.364627 1.545770 13 C 4.662613 3.414851 4.395583 11.798529 1.534867 14 C 3.024358 5.387504 7.022751 10.091639 2.551548 15 C 1.293372 4.906006 6.490542 8.862262 2.557186 16 C 5.503364 4.284756 4.648964 12.889411 2.569216 17 C 5.496463 3.706553 4.730311 12.203345 2.549174 18 C 1.379944 5.997640 7.738421 6.860809 4.434165 19 C 6.833878 5.204265 5.194807 14.190363 3.858991 20 C 6.829039 4.725097 5.264773 13.560276 3.840554 21 C 6.024507 2.196521 1.320054 12.195707 3.602618 22 C 2.309579 6.497142 7.943003 7.766670 4.815498 23 C 7.382331 5.362222 5.460631 14.471748 4.324852 24 C 2.457185 6.696849 8.571173 5.386514 5.537184 25 C 6.389249 1.319905 1.353287 11.668153 4.129642 26 C 3.741227 7.889594 9.654166 4.826546 6.828452 27 C 2.830046 6.464113 8.520369 4.829514 5.580075 28 C 4.874757 8.733834 10.565373 3.505536 7.920722 29 C 4.213304 7.466086 9.536796 3.508047 6.869370 30 C 5.067518 8.547948 10.514968 2.591444 7.942314 31 C 6.467559 9.675797 11.647828 1.157166 9.262354 32 H 3.324528 4.974928 6.090345 10.929922 2.141021 33 H 2.927050 2.737091 4.160665 9.380618 2.157689 34 H 4.017188 3.305957 3.916625 11.038381 2.189877 35 H 2.791854 5.289299 7.165930 9.303393 2.824369 36 H 4.060111 5.511325 6.982418 11.051307 2.769472 37 H 3.260351 6.392717 7.981141 10.143967 3.499911 38 H 3.774056 1.948025 4.079964 9.663139 1.941808 39 H 5.275917 3.568218 4.980942 11.509329 2.712315 40 H 7.561083 6.033644 5.737540 15.024111 4.719589 41 H 7.577490 5.307969 5.861077 13.982489 4.712732 42 H 6.367751 3.225841 2.147864 12.795994 4.009184 43 H 3.351606 7.358446 8.687287 7.734498 5.835519 44 H 7.101828 2.100456 2.148729 11.838216 4.965703 45 H 4.101077 8.320016 9.929531 5.628078 7.127242 46 H 2.447082 5.699211 7.841288 5.649220 4.787532 47 H 5.840709 9.693033 11.449650 3.485115 8.903824 48 H 4.842165 7.581225 9.713707 3.489397 7.188359 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839549 4.480425 17 C 3.565001 3.642736 1.393762 3.629645 4.919933 18 C 3.675779 4.427120 5.906564 4.279197 2.219739 19 C 4.431508 4.393605 2.446737 4.857967 5.814649 20 C 4.735191 4.803305 2.435136 4.686001 6.167030 21 C 4.902052 2.535276 3.618922 6.123395 5.429181 22 C 3.916048 4.579157 6.194220 4.752283 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518350 24 C 4.940432 5.536879 7.038965 5.331925 3.584671 25 C 5.646631 3.480457 4.222439 6.573720 6.157775 26 C 6.167121 6.686917 8.335225 6.594933 4.727562 27 C 5.213719 5.756872 7.038774 5.382995 4.116097 28 C 7.355703 7.803436 9.433173 7.669689 5.972979 29 C 6.573780 7.020098 8.305204 6.651807 5.500028 30 C 7.534404 7.952601 9.423988 7.698237 6.299844 31 C 8.913261 9.275512 10.725570 9.009098 7.715558 32 H 1.092992 2.824824 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143341 2.580819 34 H 2.759202 1.088562 2.833630 4.233314 3.104923 35 H 2.162840 4.171538 3.551875 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772054 3.757184 39 H 3.754302 3.879388 2.126869 3.632153 4.951608 40 H 5.141136 5.074106 3.422018 5.636641 6.450423 41 H 5.619713 5.714106 3.420740 5.390122 7.028475 42 H 5.089141 2.874171 3.928332 6.399862 5.605356 43 H 4.950541 5.459991 7.196490 5.791721 3.496410 44 H 6.496733 4.463948 5.020059 7.290913 7.000549 45 H 6.353204 6.880576 8.607981 6.893725 4.856511 46 H 4.557374 5.138947 6.185339 4.630881 3.704622 47 H 8.295853 8.714902 10.420346 8.640682 6.870247 48 H 7.035107 7.437991 8.547795 6.985712 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822989 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736321 4.310497 6.802314 4.494551 4.988328 22 C 6.648285 7.298996 1.365074 7.994776 8.557703 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900627 7.800650 1.474503 9.251719 9.167429 25 C 4.866892 4.342552 7.253145 5.534451 5.064564 26 C 9.114130 9.158356 2.509402 10.477510 10.520473 27 C 8.087806 7.571480 2.481297 9.393138 8.944837 28 C 10.304470 10.148408 3.777946 11.661768 11.525001 29 C 9.405504 8.736999 3.759523 10.694413 10.101094 30 C 10.439435 9.964177 4.269390 11.764689 11.339261 31 C 11.787748 11.184372 5.703649 13.099158 12.550641 32 H 2.731914 3.837783 4.309580 3.952571 4.797536 33 H 4.128813 4.489838 3.605648 5.458304 5.741873 34 H 2.887870 4.129996 4.747961 4.162401 5.119904 35 H 4.569604 3.850077 4.088665 5.593011 5.005589 36 H 3.391553 3.002030 5.344940 4.173279 3.848725 37 H 4.554646 4.627864 4.298099 5.514639 5.573663 38 H 4.021842 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669603 4.803020 7.064670 4.355008 5.361150 43 H 7.567513 8.338522 2.208184 8.902135 9.583410 44 H 5.752690 4.892445 7.967888 6.315102 5.520076 45 H 9.242165 9.552524 2.738802 10.605492 10.886776 46 H 7.318865 6.606578 2.665639 8.581629 7.970602 47 H 11.238935 11.180437 4.653033 12.603899 12.554992 48 H 9.739566 8.813991 4.626657 10.975808 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046470 8.836925 0.000000 24 C 7.780502 2.537805 9.793661 0.000000 25 C 2.088642 7.682502 5.596332 7.929350 0.000000 26 C 8.848193 3.028593 11.093495 1.398904 9.072966 27 C 7.897137 3.766954 9.746083 1.398316 7.685898 28 C 9.869592 4.409652 12.195000 2.419412 9.880123 29 C 9.023972 4.948626 10.978590 2.418901 8.618914 30 C 9.952656 5.211613 12.147106 2.795073 9.676869 31 C 11.175402 6.622375 13.421361 4.229350 10.747208 32 H 4.942148 4.218150 4.817562 5.690650 6.035914 33 H 3.202000 3.834567 6.119974 4.612854 3.872317 34 H 2.647508 4.585001 5.105701 6.003134 4.137294 35 H 6.396332 4.855750 5.746920 4.889908 6.521386 36 H 6.154754 5.777780 4.339035 6.393336 6.578678 37 H 7.004301 4.627599 5.941666 5.361528 7.592478 38 H 3.701545 5.678133 5.130481 5.604599 3.168738 39 H 4.705661 7.289027 3.369156 7.430910 4.301065 40 H 4.995265 8.488574 2.159434 9.961142 6.273253 41 H 5.779855 9.434885 2.139224 9.848310 5.540075 42 H 1.080634 6.926508 5.144355 8.160104 3.147575 43 H 7.610359 1.079206 9.807584 2.942073 8.491265 44 H 3.132766 8.509979 6.183732 8.503867 1.080562 45 H 9.030835 2.733197 11.338003 2.159268 9.483341 46 H 7.265085 4.026328 8.837766 2.141366 6.942011 47 H 10.738949 5.071799 13.186822 3.402283 10.811001 48 H 9.323931 5.888743 11.129034 3.401798 8.685085 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512904 8.385550 33 H 5.714938 4.877189 6.800916 6.111528 6.975133 34 H 7.044304 6.433017 8.253243 7.736630 8.562610 35 H 6.212248 4.690108 7.152699 5.873157 7.011013 36 H 7.674933 6.365843 8.732599 7.602659 8.704888 37 H 6.501427 5.569730 7.601687 6.818403 7.743747 38 H 6.939709 5.223792 7.781757 6.292892 7.503806 39 H 8.818121 7.022829 9.700396 8.095748 9.382640 40 H 11.127626 10.211729 12.360972 11.540398 12.554141 41 H 11.225880 9.498058 12.158844 10.577498 11.867480 42 H 9.157749 8.441459 10.260357 9.624668 10.476368 43 H 2.919312 4.307847 4.252978 5.307678 5.288932 44 H 9.647184 8.110004 10.342882 8.920526 10.012773 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292577 3.274577 0.000000 34 H 9.925515 2.612029 1.778364 0.000000 35 H 8.257604 3.057096 4.236957 4.729413 0.000000 36 H 9.988286 2.501876 4.715124 4.538872 1.774128 37 H 9.058929 2.479463 4.852993 4.875062 1.772712 38 H 8.669423 4.038252 2.590203 3.468253 3.464097 39 H 10.533626 4.296508 4.529729 4.590443 3.534872 40 H 13.915546 4.479595 6.133071 4.638599 6.465434 41 H 13.016411 5.775430 6.598263 6.122232 5.566830 42 H 11.746115 4.901641 3.585894 2.547583 6.828771 43 H 6.629019 5.152920 4.678679 5.370257 5.910130 44 H 10.984870 6.968270 4.767687 5.189341 7.121369 45 H 4.580976 6.840420 5.934040 7.074791 6.670502 46 H 4.598005 5.564147 4.373526 5.917187 3.842684 47 H 2.671442 8.952583 7.697060 9.098697 8.168287 48 H 2.673004 8.039930 6.590032 8.252843 6.095083 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807040 0.000000 39 H 3.136754 4.686482 2.431167 0.000000 40 H 4.982733 6.165459 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422517 7.178472 4.529588 5.371311 4.634901 43 H 6.812815 5.587278 6.673654 8.349928 9.327420 44 H 7.261956 8.341004 3.693475 4.687903 7.088114 45 H 7.980163 6.702349 7.475593 9.324008 11.166253 46 H 5.540295 4.967556 4.298674 6.001529 9.453421 47 H 9.715418 8.509991 8.816642 10.758856 13.264932 48 H 7.851232 7.238227 6.365949 8.066113 11.880341 41 42 43 44 45 41 H 0.000000 42 H 6.241038 0.000000 43 H 10.479567 7.592993 0.000000 44 H 5.807364 4.162743 9.320961 0.000000 45 H 11.662266 9.216714 2.261783 10.139995 0.000000 46 H 8.478401 7.876571 4.774545 7.340574 4.286961 47 H 13.210013 11.081631 4.705401 11.281220 2.454515 48 H 10.520682 10.016739 6.327689 8.865318 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748643 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426754936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3040 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000289 -0.000001379 -0.000000971 2 9 0.000000198 -0.000001144 -0.000000213 3 9 -0.000000041 0.000000393 0.000000018 4 8 -0.000000090 0.000000630 0.000000266 5 7 -0.000000053 -0.000000507 0.000001321 6 7 0.000000086 -0.000000059 -0.000000654 7 7 -0.000000108 0.000000182 0.000001631 8 7 -0.000000094 -0.000000596 0.000002356 9 7 -0.000000139 0.000001327 -0.000000100 10 6 -0.000000009 -0.000000029 0.000000038 11 6 0.000000068 -0.000000159 -0.000000733 12 6 0.000000066 -0.000000661 0.000000607 13 6 -0.000000002 0.000000126 0.000000001 14 6 0.000000056 0.000000445 -0.000001274 15 6 0.000000129 -0.000000448 -0.000000731 16 6 0.000000047 -0.000000464 -0.000000125 17 6 -0.000000146 0.000000779 0.000000181 18 6 0.000000113 -0.000000477 -0.000000705 19 6 0.000000065 -0.000000392 -0.000000120 20 6 -0.000000139 0.000000886 0.000000195 21 6 -0.000000082 -0.000000856 0.000001755 22 6 0.000000238 -0.000001170 -0.000000854 23 6 -0.000000042 0.000000306 -0.000000010 24 6 0.000000068 -0.000000089 -0.000000575 25 6 -0.000000309 0.000000059 0.000002339 26 6 0.000000157 -0.000000410 -0.000000688 27 6 -0.000000040 0.000000628 -0.000000357 28 6 0.000000074 -0.000000046 -0.000000639 29 6 -0.000000058 0.000000983 -0.000000145 30 6 -0.000000015 0.000000660 -0.000000336 31 6 -0.000000296 0.000000954 -0.000000106 32 1 0.000000175 -0.000000632 -0.000000933 33 1 0.000000040 -0.000000634 0.000000638 34 1 0.000000121 -0.000001150 0.000000417 35 1 -0.000000027 0.000000914 -0.000001098 36 1 0.000000028 0.000000650 -0.000001274 37 1 0.000000123 0.000000312 -0.000001823 38 1 -0.000000190 0.000000695 0.000000797 39 1 -0.000000211 0.000001229 0.000000293 40 1 0.000000140 -0.000000847 -0.000000241 41 1 -0.000000231 0.000001419 0.000000281 42 1 0.000000069 -0.000001425 0.000001556 43 1 0.000000318 -0.000001593 -0.000000941 44 1 -0.000000306 0.000000470 0.000002716 45 1 0.000000223 -0.000000985 -0.000000902 46 1 -0.000000119 0.000000912 -0.000000204 47 1 0.000000095 -0.000000362 -0.000000682 48 1 -0.000000240 0.000001556 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000019 Search for a local minimum. Step number 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 20 71 DE= 1.32D-11 DEPred=-2.88D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00285 0.00301 0.00361 0.00523 Eigenvalues --- 0.00581 0.01005 0.01209 0.01528 0.01616 Eigenvalues --- 0.01835 0.01888 0.02013 0.02113 0.02122 Eigenvalues --- 0.02173 0.02190 0.02206 0.02212 0.02225 Eigenvalues --- 0.02228 0.02237 0.02247 0.02263 0.02277 Eigenvalues --- 0.02303 0.02310 0.02339 0.02439 0.02484 Eigenvalues --- 0.02538 0.02801 0.02930 0.03536 0.03939 Eigenvalues --- 0.04915 0.04951 0.05237 0.05481 0.05601 Eigenvalues --- 0.05675 0.05882 0.06074 0.06607 0.06838 Eigenvalues --- 0.07456 0.08292 0.08336 0.09408 0.12179 Eigenvalues --- 0.13471 0.14510 0.15276 0.15918 0.15986 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16065 0.16149 0.16702 0.16931 Eigenvalues --- 0.17921 0.19164 0.20886 0.21552 0.22006 Eigenvalues --- 0.22570 0.22793 0.23198 0.23819 0.24100 Eigenvalues --- 0.24238 0.24650 0.24756 0.24943 0.24997 Eigenvalues --- 0.25129 0.25832 0.26249 0.26881 0.27711 Eigenvalues --- 0.27829 0.28694 0.29333 0.31056 0.31493 Eigenvalues --- 0.32116 0.32736 0.33939 0.34564 0.34638 Eigenvalues --- 0.34749 0.34826 0.34957 0.35045 0.35292 Eigenvalues --- 0.35503 0.35512 0.35552 0.35623 0.35695 Eigenvalues --- 0.35741 0.35760 0.35821 0.35973 0.36176 Eigenvalues --- 0.36409 0.40198 0.42220 0.42553 0.42901 Eigenvalues --- 0.43036 0.43639 0.45071 0.45799 0.46474 Eigenvalues --- 0.46844 0.47121 0.47645 0.48096 0.48250 Eigenvalues --- 0.48707 0.49505 0.49914 0.50870 0.52232 Eigenvalues --- 0.52819 0.53440 0.55536 0.56512 0.61720 Eigenvalues --- 0.63623 0.67418 1.29899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.71879235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36838949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24874 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 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D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.008313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756067 2.566265 2 9 0 -3.543383 -1.064380 1.751925 3 9 0 -7.013219 -1.084968 -1.384340 4 8 0 -0.862906 0.247598 -1.285234 5 7 0 -2.102855 2.038672 0.692619 6 7 0 1.537946 -1.033562 0.245865 7 7 0 -1.813316 2.731626 -0.432883 8 7 0 -3.461654 3.752076 0.709126 9 7 0 8.616638 1.011363 -1.643857 10 6 0 -1.550180 -0.226190 -0.152434 11 6 0 -0.892480 -1.580432 0.255443 12 6 0 -1.404835 0.801804 0.992778 13 6 0 -3.031914 -0.458064 -0.478802 14 6 0 -0.804412 -2.536408 -0.938003 15 6 0 0.471519 -1.408349 0.874421 16 6 0 -3.957969 -0.864477 0.476865 17 6 0 -3.518059 -0.274841 -1.772117 18 6 0 2.642582 -0.990290 1.071789 19 6 0 -5.295656 -1.082352 0.208410 20 6 0 -4.853721 -0.481103 -2.094468 21 6 0 -3.089138 2.662028 1.353773 22 6 0 2.397835 -1.348107 2.366198 23 6 0 -5.720264 -0.881230 -1.093537 24 6 0 3.937126 -0.570121 0.504540 25 6 0 -2.655599 3.746360 -0.377901 26 6 0 5.120670 -0.636240 1.247362 27 6 0 3.989583 -0.091531 -0.808278 28 6 0 6.324539 -0.230121 0.700024 29 6 0 5.189435 0.316229 -1.365537 30 6 0 6.364491 0.249934 -0.612528 31 6 0 7.610696 0.671270 -1.184018 32 1 0 -1.541917 -2.019586 1.017025 33 1 0 -0.345648 1.026701 1.126233 34 1 0 -1.811770 0.414563 1.925202 35 1 0 -0.142169 -2.124453 -1.698771 36 1 0 -1.790173 -2.697958 -1.378296 37 1 0 -0.409422 -3.502346 -0.615954 38 1 0 -1.040490 1.204219 -1.362708 39 1 0 -2.815920 0.030265 -2.537551 40 1 0 -5.977902 -1.396737 0.987575 41 1 0 -5.224077 -0.337086 -3.102015 42 1 0 -3.493201 2.294125 2.286055 43 1 0 3.083719 -1.388993 3.198410 44 1 0 -2.683370 4.505137 -1.146732 45 1 0 5.108755 -1.015564 2.262750 46 1 0 3.072980 -0.043784 -1.382699 47 1 0 7.237135 -0.285593 1.282044 48 1 0 5.221865 0.687787 -2.383252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628551 4.258001 6.293799 0.000000 5 N 5.099226 3.581366 6.179204 2.942334 0.000000 6 N 2.557396 5.299912 8.705322 3.122455 4.784731 7 N 5.971801 4.709159 6.520019 2.792880 1.353061 8 N 7.173340 4.928727 6.355566 4.797117 2.186860 9 N 9.348712 12.794770 15.771949 9.517021 11.019166 10 C 3.870992 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390869 3.841100 12 C 3.691367 2.938083 6.376878 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419275 2.910166 14 C 3.908875 4.111513 6.391806 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030999 4.306090 16 C 5.219908 1.355589 3.584306 3.731101 3.451995 17 C 6.257888 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223683 9.963736 4.401860 5.642478 19 C 6.516370 2.335213 2.342410 4.863025 4.491016 20 C 7.393019 4.105110 2.352099 4.136722 4.656649 21 C 5.972022 3.775047 6.077471 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148947 5.875998 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599886 11.123983 5.187702 6.581987 25 C 7.105384 5.335498 6.583579 4.034643 2.089913 26 C 4.708383 8.689286 12.424108 6.557316 7.722837 27 C 4.970608 8.015400 11.062569 4.887652 6.626331 28 C 6.081071 9.958833 13.526682 7.471869 8.727454 29 C 6.287751 9.374794 12.282853 6.053263 7.770478 30 C 6.763469 10.270541 13.466283 7.258636 8.752083 31 C 8.193880 11.663864 14.730357 8.484791 9.987224 32 H 2.772094 2.336314 6.047744 3.301753 4.109666 33 H 3.316598 3.871643 7.430924 2.586452 2.073617 34 H 3.412158 2.283808 6.344819 3.351883 2.059544 35 H 4.371210 4.959769 6.956344 2.513383 5.186005 36 H 4.780912 3.942157 5.466441 3.089464 5.179009 37 H 3.808030 4.623011 7.074197 3.836100 5.939946 38 H 5.232240 4.594774 6.396432 0.976045 2.459533 39 H 6.472759 4.486319 4.493435 2.330193 3.869905 40 H 6.911907 2.573242 2.606734 5.833754 5.187005 41 H 8.350655 5.187911 2.590514 4.760500 5.457610 42 H 5.866599 3.401084 6.105785 4.884755 2.130107 43 H 2.453444 6.790888 11.092438 6.193330 6.702867 44 H 8.044884 6.337299 7.074838 4.632485 3.131080 45 H 4.439776 8.667341 12.658923 7.060063 7.987552 46 H 4.895007 7.392141 10.139797 3.947860 5.952550 47 H 6.782489 10.818819 14.519683 8.513863 9.642875 48 H 7.109290 9.848824 12.403135 6.198697 8.058375 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936349 2.250005 0.000000 9 N 7.606619 10.640005 12.606870 0.000000 10 C 3.216678 2.982711 4.496956 10.349883 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547733 2.433840 3.607640 10.364636 1.545770 13 C 4.662613 3.414852 4.395580 11.798531 1.534867 14 C 3.024356 5.387506 7.022749 10.091635 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557186 16 C 5.503365 4.284756 4.648960 12.889413 2.569216 17 C 5.496462 3.706554 4.730308 12.203345 2.549174 18 C 1.379944 5.997644 7.738427 6.860809 4.434166 19 C 6.833879 5.204265 5.194802 14.190365 3.858991 20 C 6.829039 4.725098 5.264769 13.560275 3.840554 21 C 6.024512 2.196521 1.320054 12.195723 3.602617 22 C 2.309579 6.497143 7.943007 7.766669 4.815499 23 C 7.382331 5.362223 5.460627 14.471749 4.324852 24 C 2.457185 6.696856 8.571183 5.386514 5.537186 25 C 6.389254 1.319905 1.353287 11.668170 4.129642 26 C 3.741226 7.889608 9.654185 4.826545 6.828456 27 C 2.830047 6.464114 8.520373 4.829514 5.580076 28 C 4.874756 8.733848 10.565393 3.505536 7.920726 29 C 4.213304 7.466091 9.536803 3.508046 6.869371 30 C 5.067518 8.547959 10.514984 2.591444 7.942317 31 C 6.467559 9.675809 11.647845 1.157166 9.262357 32 H 3.324528 4.974928 6.090343 10.929921 2.141021 33 H 2.927056 2.737091 4.160666 9.380629 2.157689 34 H 4.017192 3.305957 3.916625 11.038390 2.189877 35 H 2.791852 5.289301 7.165929 9.303389 2.824368 36 H 4.060110 5.511327 6.982415 11.051303 2.769472 37 H 3.260348 6.392718 7.981140 10.143960 3.499911 38 H 3.774057 1.948026 4.079964 9.663144 1.941808 39 H 5.275916 3.568219 4.980940 11.509328 2.712315 40 H 7.561084 6.033644 5.737536 15.024113 4.719589 41 H 7.577489 5.307970 5.861074 13.982487 4.712732 42 H 6.367756 3.225841 2.147864 12.796011 4.009183 43 H 3.351606 7.358447 8.687291 7.734497 5.835519 44 H 7.101833 2.100456 2.148729 11.838233 4.965703 45 H 4.101076 8.320032 9.929554 5.628078 7.127246 46 H 2.447083 5.699205 7.841283 5.649219 4.787530 47 H 5.840709 9.693051 11.449676 3.485115 8.903829 48 H 4.842165 7.581226 9.713710 3.489397 7.188359 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839548 4.480425 17 C 3.565001 3.642736 1.393762 3.629644 4.919932 18 C 3.675779 4.427124 5.906565 4.279196 2.219739 19 C 4.431507 4.393605 2.446737 4.857964 5.814650 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618919 6.123394 5.429182 22 C 3.916048 4.579159 6.194221 4.752282 2.437154 23 C 5.061238 5.080181 2.790016 5.189355 6.518350 24 C 4.940432 5.536886 7.038966 5.331923 3.584671 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167120 6.686927 8.335227 6.594927 4.727562 27 C 5.213719 5.756874 7.038773 5.382996 4.116097 28 C 7.355702 7.803448 9.433176 7.669683 5.972979 29 C 6.573781 7.020102 8.305205 6.651807 5.500028 30 C 7.534404 7.952609 9.423989 7.698234 6.299844 31 C 8.913261 9.275521 10.725572 9.009094 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772055 3.757183 39 H 3.754302 3.879389 2.126868 3.632153 4.951608 40 H 5.141136 5.074106 3.422019 5.636639 6.450424 41 H 5.619712 5.714106 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928328 6.399859 5.605357 43 H 4.950541 5.459993 7.196491 5.791721 3.496411 44 H 6.496733 4.463948 5.020058 7.290913 7.000550 45 H 6.353202 6.880589 8.607985 6.893717 4.856510 46 H 4.557376 5.138943 6.185337 4.630886 3.704622 47 H 8.295851 8.714915 10.420350 8.640674 6.870247 48 H 7.035108 7.437992 8.547794 6.985714 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736318 4.310494 6.802320 4.494547 4.988325 22 C 6.648287 7.298996 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800650 1.474503 9.251721 9.167428 25 C 4.866889 4.342550 7.253150 5.534449 5.064562 26 C 9.114134 9.158357 2.509401 10.477513 10.520473 27 C 8.087807 7.571478 2.481297 9.393138 8.944835 28 C 10.304473 10.148409 3.777946 11.661771 11.525001 29 C 9.405505 8.736998 3.759523 10.694414 10.101092 30 C 10.439438 9.964177 4.269390 11.764691 11.339260 31 C 11.787751 11.184372 5.703649 13.099159 12.550640 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489838 3.605653 5.458304 5.741873 34 H 2.887870 4.129996 4.747966 4.162402 5.119905 35 H 4.569602 3.850075 4.088663 5.593009 5.005586 36 H 3.391550 3.002030 5.344939 4.173276 3.848724 37 H 4.554645 4.627864 4.298096 5.514638 5.573661 38 H 4.021842 2.914375 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669598 4.803017 7.064677 4.355003 5.361146 43 H 7.567515 8.338522 2.208184 8.902137 9.583411 44 H 5.752688 4.892444 7.967893 6.315100 5.520074 45 H 9.242169 9.552525 2.738801 10.605495 10.886777 46 H 7.318863 6.606575 2.665639 8.581627 7.970599 47 H 11.238940 11.180439 4.653033 12.603902 12.554992 48 H 9.739566 8.813989 4.626657 10.975808 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871176 0.000000 23 C 5.046467 8.836926 0.000000 24 C 7.780512 2.537805 9.793662 0.000000 25 C 2.088642 7.682504 5.596329 7.929359 0.000000 26 C 8.848211 3.028593 11.093497 1.398904 9.072983 27 C 7.897141 3.766954 9.746082 1.398316 7.685901 28 C 9.869611 4.409652 12.195002 2.419412 9.880142 29 C 9.023979 4.948625 10.978590 2.418901 8.618920 30 C 9.952670 5.211613 12.147106 2.795073 9.676883 31 C 11.175417 6.622375 13.421361 4.229350 10.747224 32 H 4.942145 4.218151 4.817562 5.690650 6.035913 33 H 3.202001 3.834569 6.119974 4.612862 3.872318 34 H 2.647508 4.585003 5.105702 6.003140 4.137294 35 H 6.396331 4.855749 5.746916 4.889905 6.521386 36 H 6.154751 5.777780 4.339032 6.393334 6.578678 37 H 7.004299 4.627598 5.941664 5.361523 7.592478 38 H 3.701544 5.678132 5.130481 5.604601 3.168739 39 H 4.705659 7.289026 3.369156 7.430909 4.301065 40 H 4.995261 8.488576 2.159434 9.961144 6.273251 41 H 5.779853 9.434885 2.139224 9.848309 5.540074 42 H 1.080634 6.926513 5.144350 8.160114 3.147575 43 H 7.610362 1.079206 9.807586 2.942073 8.491267 44 H 3.132766 8.509981 6.183730 8.503876 1.080562 45 H 9.030856 2.733198 11.338004 2.159268 9.483362 46 H 7.265081 4.026327 8.837764 2.141366 6.942005 47 H 10.738972 5.071799 13.186824 3.402283 10.811024 48 H 9.323934 5.888742 11.129032 3.401798 8.685087 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135684 8.073648 7.512905 8.385550 33 H 5.714952 4.877192 6.800930 6.111533 6.975143 34 H 7.044315 6.433019 8.253254 7.736634 8.562618 35 H 6.212242 4.690109 7.152693 5.873157 7.011010 36 H 7.674928 6.365844 8.732593 7.602659 8.704884 37 H 6.501417 5.569730 7.601676 6.818401 7.743740 38 H 6.939715 5.223791 7.781763 6.292893 7.503810 39 H 8.818121 7.022827 9.700396 8.095746 9.382639 40 H 11.127629 10.211729 12.360976 11.540399 12.554143 41 H 11.225879 9.498056 12.158843 10.577496 11.867478 42 H 9.157767 8.441464 10.260377 9.624675 10.476383 43 H 2.919313 4.307846 4.252979 5.307677 5.288931 44 H 9.647201 8.110007 10.342901 8.920532 10.012788 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292587 3.274576 0.000000 34 H 9.925524 2.612028 1.778364 0.000000 35 H 8.257600 3.057096 4.236959 4.729413 0.000000 36 H 9.988283 2.501876 4.715125 4.538871 1.774128 37 H 9.058922 2.479463 4.852994 4.875062 1.772712 38 H 8.669428 4.038252 2.590202 3.468253 3.464098 39 H 10.533626 4.296508 4.529729 4.590443 3.534870 40 H 13.915548 4.479595 6.133071 4.638600 6.465432 41 H 13.016409 5.775430 6.598263 6.122232 5.566827 42 H 11.746131 4.901638 3.585895 2.547583 6.828769 43 H 6.629018 5.152921 4.678680 5.370259 5.910130 44 H 10.984886 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840418 5.934056 7.074805 6.670494 46 H 4.598004 5.564148 4.373522 5.917185 3.842690 47 H 2.671442 8.952581 7.697076 9.098711 8.168279 48 H 2.673004 8.039931 6.590034 8.252845 6.095085 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136755 4.686482 2.431168 0.000000 40 H 4.982730 6.165457 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422513 7.178470 4.529587 5.371308 4.634895 43 H 6.812815 5.587277 6.673653 8.349927 9.327423 44 H 7.261956 8.341004 3.693476 4.687902 7.088112 45 H 7.980155 6.702335 7.475600 9.324008 11.166258 46 H 5.540300 4.967563 4.298668 6.001526 9.453420 47 H 9.715411 8.509978 8.816650 10.758856 13.264937 48 H 7.851235 7.238229 6.365948 8.066110 11.880341 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479567 7.592998 0.000000 44 H 5.807363 4.162743 9.320962 0.000000 45 H 11.662266 9.216736 2.261786 10.140016 0.000000 46 H 8.478398 7.876567 4.774543 7.340568 4.286961 47 H 13.210012 11.081655 4.705402 11.281244 2.454515 48 H 10.520679 10.016742 6.327688 8.865319 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425608636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1451 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001370 -0.000000948 2 9 0.000000188 -0.000001146 -0.000000214 3 9 -0.000000065 0.000000401 0.000000013 4 8 -0.000000121 0.000000634 0.000000261 5 7 -0.000000083 -0.000000459 0.000001359 6 7 0.000000067 -0.000000065 -0.000000622 7 7 -0.000000208 0.000000089 0.000001601 8 7 -0.000000146 -0.000000622 0.000002398 9 7 -0.000000243 0.000001307 -0.000000046 10 6 -0.000000002 -0.000000035 0.000000053 11 6 0.000000060 -0.000000159 -0.000000758 12 6 0.000000054 -0.000000648 0.000000613 13 6 -0.000000013 0.000000103 0.000000022 14 6 0.000000048 0.000000467 -0.000001276 15 6 0.000000169 -0.000000460 -0.000000772 16 6 0.000000078 -0.000000458 -0.000000155 17 6 -0.000000120 0.000000776 0.000000193 18 6 0.000000126 -0.000000429 -0.000000706 19 6 0.000000047 -0.000000386 -0.000000122 20 6 -0.000000138 0.000000890 0.000000168 21 6 -0.000000026 -0.000000862 0.000001751 22 6 0.000000259 -0.000001210 -0.000000879 23 6 -0.000000042 0.000000301 0.000000033 24 6 0.000000066 -0.000000093 -0.000000568 25 6 -0.000000161 0.000000097 0.000002324 26 6 0.000000087 -0.000000433 -0.000000692 27 6 -0.000000090 0.000000597 -0.000000300 28 6 0.000000035 -0.000000086 -0.000000461 29 6 -0.000000211 0.000000967 -0.000000241 30 6 -0.000000099 0.000000644 -0.000000301 31 6 0.000000081 0.000001075 -0.000000284 32 1 0.000000181 -0.000000643 -0.000000925 33 1 0.000000039 -0.000000635 0.000000639 34 1 0.000000125 -0.000001137 0.000000416 35 1 -0.000000031 0.000000907 -0.000001091 36 1 0.000000029 0.000000653 -0.000001273 37 1 0.000000127 0.000000304 -0.000001826 38 1 -0.000000174 0.000000690 0.000000775 39 1 -0.000000203 0.000001230 0.000000285 40 1 0.000000146 -0.000000842 -0.000000239 41 1 -0.000000232 0.000001422 0.000000275 42 1 0.000000072 -0.000001418 0.000001559 43 1 0.000000315 -0.000001595 -0.000000948 44 1 -0.000000323 0.000000488 0.000002701 45 1 0.000000224 -0.000000939 -0.000000897 46 1 -0.000000094 0.000000861 -0.000000227 47 1 0.000000131 -0.000000303 -0.000000652 48 1 -0.000000212 0.000001526 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000051 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 20 72 DE= 2.41D-11 DEPred=-1.01D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00211 0.00272 0.00324 0.00361 0.00534 Eigenvalues --- 0.00591 0.01005 0.01218 0.01531 0.01626 Eigenvalues --- 0.01832 0.01895 0.02012 0.02111 0.02122 Eigenvalues --- 0.02173 0.02189 0.02207 0.02212 0.02225 Eigenvalues --- 0.02228 0.02237 0.02247 0.02264 0.02277 Eigenvalues --- 0.02303 0.02310 0.02338 0.02440 0.02476 Eigenvalues --- 0.02538 0.02821 0.02936 0.03543 0.03944 Eigenvalues --- 0.04931 0.04951 0.05343 0.05480 0.05598 Eigenvalues --- 0.05653 0.05875 0.06101 0.06592 0.06812 Eigenvalues --- 0.07468 0.08301 0.08338 0.09397 0.11927 Eigenvalues --- 0.13276 0.14546 0.15160 0.15882 0.15985 Eigenvalues --- 0.15994 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16012 0.16058 0.16147 0.16667 0.16914 Eigenvalues --- 0.17990 0.19213 0.20976 0.21215 0.21987 Eigenvalues --- 0.22572 0.22759 0.23191 0.23822 0.24048 Eigenvalues --- 0.24257 0.24629 0.24725 0.24873 0.25001 Eigenvalues --- 0.25125 0.25829 0.26237 0.26848 0.27658 Eigenvalues --- 0.27782 0.28711 0.29349 0.31081 0.31508 Eigenvalues --- 0.32139 0.32749 0.33917 0.34557 0.34641 Eigenvalues --- 0.34742 0.34828 0.34961 0.35051 0.35290 Eigenvalues --- 0.35506 0.35513 0.35550 0.35619 0.35688 Eigenvalues --- 0.35732 0.35744 0.35825 0.35960 0.36171 Eigenvalues --- 0.36408 0.39842 0.42078 0.42335 0.42896 Eigenvalues --- 0.43087 0.43532 0.45071 0.45824 0.46423 Eigenvalues --- 0.46874 0.47111 0.47605 0.48093 0.48250 Eigenvalues --- 0.48741 0.49408 0.49947 0.50839 0.52204 Eigenvalues --- 0.52751 0.53478 0.55551 0.56521 0.61734 Eigenvalues --- 0.63257 0.67442 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.43050531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11224809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 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-0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.579468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756062 2.566255 2 9 0 -3.543382 -1.064388 1.751918 3 9 0 -7.013217 -1.084962 -1.384349 4 8 0 -0.862907 0.247618 -1.285229 5 7 0 -2.102864 2.038669 0.692644 6 7 0 1.537950 -1.033564 0.245856 7 7 0 -1.813337 2.731633 -0.432855 8 7 0 -3.461673 3.752063 0.709174 9 7 0 8.616653 1.011327 -1.643863 10 6 0 -1.550181 -0.226182 -0.152434 11 6 0 -0.892477 -1.580428 0.255427 12 6 0 -1.404835 0.801801 0.992787 13 6 0 -3.031914 -0.458056 -0.478804 14 6 0 -0.804407 -2.536390 -0.938030 15 6 0 0.471520 -1.408347 0.874408 16 6 0 -3.957968 -0.864477 0.476858 17 6 0 -3.518058 -0.274827 -1.772119 18 6 0 2.642584 -0.990289 1.071784 19 6 0 -5.295655 -1.082352 0.208403 20 6 0 -4.853719 -0.481089 -2.094472 21 6 0 -3.089146 2.662012 1.353809 22 6 0 2.397831 -1.348104 2.366192 23 6 0 -5.720262 -0.881224 -1.093544 24 6 0 3.937130 -0.570124 0.504536 25 6 0 -2.655626 3.746362 -0.377859 26 6 0 5.120657 -0.636155 1.247393 27 6 0 3.989607 -0.091628 -0.808314 28 6 0 6.324529 -0.230044 0.700054 29 6 0 5.189462 0.316122 -1.365575 30 6 0 6.364501 0.249914 -0.612533 31 6 0 7.610710 0.671241 -1.184024 32 1 0 -1.541914 -2.019592 1.017004 33 1 0 -0.345648 1.026702 1.126237 34 1 0 -1.811762 0.414551 1.925211 35 1 0 -0.142168 -2.124422 -1.698795 36 1 0 -1.790168 -2.697941 -1.378322 37 1 0 -0.409410 -3.502329 -0.615993 38 1 0 -1.040503 1.204238 -1.362699 39 1 0 -2.815920 0.030286 -2.537552 40 1 0 -5.977900 -1.396743 0.987566 41 1 0 -5.224075 -0.337068 -3.102018 42 1 0 -3.493200 2.294099 2.286091 43 1 0 3.083712 -1.388994 3.198406 44 1 0 -2.683408 4.505145 -1.146683 45 1 0 5.108728 -1.015397 2.262812 46 1 0 3.073016 -0.043946 -1.382761 47 1 0 7.237111 -0.285446 1.282102 48 1 0 5.221906 0.687607 -2.383317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628544 4.258000 6.293799 0.000000 5 N 5.099209 3.581356 6.179202 2.942335 0.000000 6 N 2.557395 5.299915 8.705324 3.122461 4.784742 7 N 5.971790 4.709146 6.520006 2.792881 1.353061 8 N 7.173320 4.928711 6.355558 4.797120 2.186860 9 N 9.348714 12.794779 15.771957 9.517034 11.019199 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087568 6.355927 2.390868 3.841101 12 C 3.691351 2.938081 6.376880 2.406275 1.451610 13 C 5.019696 2.367564 4.130835 2.419274 2.910165 14 C 3.908883 4.111519 6.391805 2.806185 5.027549 15 C 1.748213 4.124048 7.824823 3.030998 4.306090 16 C 5.219901 1.355589 3.584307 3.731100 3.451989 17 C 6.257881 3.611493 3.608715 2.749516 3.664709 18 C 2.536379 6.223684 9.963736 4.401862 5.642482 19 C 6.516363 2.335214 2.342410 4.863025 4.491011 20 C 7.393011 4.105110 2.352099 4.136722 4.656651 21 C 5.971999 3.775034 6.077471 4.213070 1.341063 22 C 1.717333 5.979618 10.134280 5.148943 5.875989 23 C 7.477727 3.587340 1.340824 4.990484 4.980142 24 C 3.983456 7.599889 11.123985 5.187708 6.581999 25 C 7.105370 5.335482 6.583564 4.034646 2.089913 26 C 4.708383 8.689275 12.424105 6.557306 7.722803 27 C 4.970611 8.015420 11.062579 4.887681 6.626405 28 C 6.081072 9.958826 13.526680 7.471863 8.727431 29 C 6.287753 9.374813 12.282864 6.053290 7.770550 30 C 6.763472 10.270548 13.466289 7.258647 8.752108 31 C 8.193883 11.663872 14.730364 8.484803 9.987254 32 H 2.772095 2.336319 6.047743 3.301752 4.109666 33 H 3.316587 3.871645 7.430925 2.586445 2.073617 34 H 3.412134 2.283812 6.344829 3.351882 2.059544 35 H 4.371220 4.959772 6.956340 2.513379 5.186003 36 H 4.780918 3.942164 5.466441 3.089466 5.179010 37 H 3.808045 4.623022 7.074200 3.836097 5.939947 38 H 5.232236 4.594769 6.396423 0.976045 2.459536 39 H 6.472753 4.486319 4.493435 2.330194 3.869911 40 H 6.911901 2.573242 2.606735 5.833753 5.186997 41 H 8.350647 5.187911 2.590514 4.760501 5.457613 42 H 5.866571 3.401072 6.105793 4.884757 2.130107 43 H 2.453443 6.790882 11.092432 6.193326 6.702857 44 H 8.044872 6.337282 7.074817 4.632489 3.131080 45 H 4.439776 8.667319 12.658917 7.060044 7.987478 46 H 4.895010 7.392174 10.139814 3.947913 5.952674 47 H 6.782489 10.818803 14.519678 8.513850 9.642826 48 H 7.109293 9.848854 12.403152 6.198737 8.058483 6 7 8 9 10 6 N 0.000000 7 N 5.086107 0.000000 8 N 6.936362 2.250004 0.000000 9 N 7.606620 10.640052 12.606918 0.000000 10 C 3.216683 2.982710 4.496955 10.349894 0.000000 11 C 2.491210 4.462688 5.936507 10.037334 1.559778 12 C 3.547740 2.433840 3.607639 10.364654 1.545771 13 C 4.662617 3.414844 4.395576 11.798541 1.534867 14 C 3.024352 5.387504 7.022748 10.091624 2.551548 15 C 1.293372 4.906012 6.490543 8.862263 2.557185 16 C 5.503368 4.284743 4.648949 12.889422 2.569215 17 C 5.496464 3.706549 4.730311 12.203355 2.549174 18 C 1.379944 5.997656 7.738432 6.860810 4.434168 19 C 6.833882 5.204251 5.194789 14.190374 3.858990 20 C 6.829040 4.725090 5.264770 13.560283 3.840553 21 C 6.024522 2.196521 1.320053 12.195759 3.602617 22 C 2.309579 6.497142 7.942996 7.766673 4.815494 23 C 7.382333 5.362211 5.460620 14.471757 4.324852 24 C 2.457185 6.696878 8.571199 5.386515 5.537191 25 C 6.389272 1.319905 1.353287 11.668224 4.129641 26 C 3.741230 7.889582 9.654145 4.826546 6.828446 27 C 2.830043 6.464204 8.520464 4.829515 5.580101 28 C 4.874759 8.733835 10.565368 3.505536 7.920720 29 C 4.213301 7.466180 9.536897 3.508047 6.869395 30 C 5.067519 8.547997 10.515020 2.591444 7.942326 31 C 6.467560 9.675853 11.647889 1.157166 9.262368 32 H 3.324527 4.974927 6.090340 10.929921 2.141021 33 H 2.927065 2.737092 4.160667 9.380647 2.157688 34 H 4.017193 3.305956 3.916623 11.038400 2.189880 35 H 2.791851 5.289298 7.165926 9.303381 2.824366 36 H 4.060108 5.511326 6.982415 11.051295 2.769474 37 H 3.260336 6.392717 7.981139 10.143936 3.499912 38 H 3.774073 1.948029 4.079968 9.663174 1.941807 39 H 5.275919 3.568220 4.980949 11.509338 2.712316 40 H 7.561087 6.033628 5.737517 15.024121 4.719588 41 H 7.577489 5.307964 5.861079 13.982494 4.712731 42 H 6.367760 3.225840 2.147864 12.796038 4.009183 43 H 3.351606 7.358445 8.687279 7.734504 5.835514 44 H 7.101854 2.100457 2.148729 11.838300 4.965702 45 H 4.101085 8.319966 9.929463 5.628077 7.127225 46 H 2.447074 5.699352 7.841431 5.649220 4.787574 47 H 5.840713 9.693011 11.449616 3.485115 8.903814 48 H 4.842160 7.581358 9.713853 3.489398 7.188394 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529863 0.000000 14 C 1.531652 3.902831 3.080932 0.000000 15 C 1.507727 2.901634 3.874053 2.487047 0.000000 16 C 3.155765 3.092111 1.391418 3.839550 4.480425 17 C 3.564998 3.642739 1.393762 3.629638 4.919930 18 C 3.675780 4.427124 5.906566 4.279197 2.219740 19 C 4.431508 4.393606 2.446737 4.857967 5.814650 20 C 4.735188 4.803308 2.435136 4.685994 6.167027 21 C 4.902050 2.535276 3.618919 6.123393 5.429181 22 C 3.916048 4.579148 6.194216 4.752287 2.437154 23 C 5.061236 5.080183 2.790017 5.189354 6.518348 24 C 4.940433 5.536891 7.038969 5.331920 3.584672 25 C 5.646630 3.480457 4.222430 6.573718 6.157779 26 C 6.167125 6.686897 8.335220 6.594949 4.727565 27 C 5.213714 5.756925 7.038792 5.382960 4.116095 28 C 7.355706 7.803427 9.433171 7.669698 5.972981 29 C 6.573776 7.020150 8.305223 6.651773 5.500026 30 C 7.534404 7.952623 9.423997 7.698226 6.299845 31 C 8.913261 9.275538 10.725581 9.009084 7.715559 32 H 1.092992 2.824825 2.626011 2.152476 2.108998 33 H 2.802581 1.090994 3.463624 4.143342 2.580823 34 H 2.759203 1.088562 2.833637 4.233316 3.104920 35 H 2.162840 4.171537 3.551870 1.089514 2.740575 36 H 2.173435 4.244860 2.714433 1.091641 3.442830 37 H 2.164816 4.701551 4.020440 1.092139 2.717001 38 H 3.224067 2.417231 2.740477 3.772053 3.757188 39 H 3.754299 3.879392 2.126869 3.632145 4.951606 40 H 5.141137 5.074106 3.422018 5.636643 6.450424 41 H 5.619708 5.714109 3.420740 5.390114 7.028471 42 H 5.089137 2.874170 3.928332 6.399858 5.605352 43 H 4.950541 5.459982 7.196485 5.791726 3.496410 44 H 6.496734 4.463948 5.020049 7.290912 7.000555 45 H 6.353213 6.880529 8.607969 6.893763 4.856518 46 H 4.557365 5.139034 6.185370 4.630818 3.704617 47 H 8.295857 8.714875 10.420339 8.640703 6.870250 48 H 7.035100 7.438065 8.547821 6.985661 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381646 2.781082 7.985583 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310501 6.802321 4.494542 4.988331 22 C 6.648282 7.298992 1.365074 7.994773 8.557698 23 C 2.360535 2.382832 8.639313 1.384127 1.383063 24 C 7.900632 7.800653 1.474503 9.251724 9.167431 25 C 4.866875 4.342547 7.253161 5.534432 5.064555 26 C 9.114126 9.158352 2.509402 10.477507 10.520470 27 C 8.087825 7.571493 2.481297 9.393154 8.944847 28 C 10.304468 10.148407 3.777946 11.661768 11.525000 29 C 9.405522 8.737013 3.759524 10.694429 10.101105 30 C 10.439445 9.964184 4.269391 11.764697 11.339266 31 C 11.787759 11.184381 5.703651 13.099168 12.550648 32 H 2.731916 3.837780 4.309580 3.952572 4.797533 33 H 4.128814 4.489837 3.605655 5.458306 5.741873 34 H 2.887877 4.130005 4.747958 4.162410 5.119914 35 H 4.569601 3.850066 4.088668 5.593008 5.005578 36 H 3.391554 3.002026 5.344940 4.173279 3.848719 37 H 4.554651 4.627860 4.298093 5.514644 5.573658 38 H 4.021835 2.914368 4.930292 5.079683 4.232782 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406048 41 H 3.832694 2.164024 8.929257 3.394033 1.083077 42 H 3.669596 4.803028 7.064672 4.355004 5.361158 43 H 7.567509 8.338516 2.208185 8.902131 9.583405 44 H 5.752672 4.892438 7.967909 6.315079 5.520063 45 H 9.242152 9.552515 2.738804 10.605483 10.886769 46 H 7.318893 6.606600 2.665639 8.581652 7.970618 47 H 11.238927 11.180431 4.653034 12.603893 12.554987 48 H 9.739592 8.814012 4.626658 10.975830 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871162 0.000000 23 C 5.046467 8.836921 0.000000 24 C 7.780522 2.537805 9.793664 0.000000 25 C 2.088642 7.682501 5.596316 7.929382 0.000000 26 C 8.848169 3.028591 11.093492 1.398904 9.072953 27 C 7.897218 3.766958 9.746095 1.398316 7.685999 28 C 9.869583 4.409652 12.195000 2.419412 9.880125 29 C 9.024057 4.948629 10.978603 2.418901 8.619021 30 C 9.952697 5.211615 12.147113 2.795074 9.676926 31 C 11.175450 6.622378 13.421369 4.229351 10.747274 32 H 4.942144 4.218150 4.817560 5.690650 6.035911 33 H 3.202001 3.834562 6.119974 4.612868 3.872319 34 H 2.647507 4.584985 5.105711 6.003138 4.137294 35 H 6.396329 4.855757 5.746912 4.889906 6.521383 36 H 6.154753 5.777783 4.339032 6.393333 6.578676 37 H 7.004299 4.627604 5.941666 5.361513 7.592477 38 H 3.701548 5.678134 5.130473 5.604619 3.168742 39 H 4.705669 7.289023 3.369156 7.430913 4.301068 40 H 4.995251 8.488571 2.159434 9.961146 6.273230 41 H 5.779861 9.434880 2.139224 9.848310 5.540070 42 H 1.080634 6.926492 5.144358 8.160117 3.147575 43 H 7.610347 1.079206 9.807580 2.942075 8.491263 44 H 3.132766 8.509982 6.183711 8.503905 1.080562 45 H 9.030768 2.733193 11.337996 2.159269 9.483284 46 H 7.265210 4.026332 8.837784 2.141366 6.942161 47 H 10.738913 5.071797 13.186818 3.402283 10.810975 48 H 9.324054 5.888748 11.129052 3.401798 8.685237 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808585 6.135678 8.073652 7.512899 8.385549 33 H 5.714916 4.877252 6.800905 6.111587 6.975158 34 H 7.044278 6.433060 8.253226 7.736672 8.562624 35 H 6.212269 4.690071 7.152713 5.873122 7.011004 36 H 7.674950 6.365813 8.732609 7.602629 8.704878 37 H 6.501447 5.569669 7.601695 6.818344 7.743721 38 H 6.939706 5.223850 7.781761 6.292949 7.503836 39 H 8.818118 7.022842 9.700395 8.095762 9.382647 40 H 11.127622 10.211743 12.360971 11.540414 12.554149 41 H 11.225877 9.498065 12.158842 10.577506 11.867484 42 H 9.157719 8.441530 10.260342 9.624742 10.476401 43 H 2.919308 4.307854 4.252978 5.307685 5.288937 44 H 9.647175 8.110114 10.342890 8.920645 10.012840 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292604 3.274582 0.000000 34 H 9.925533 2.612032 1.778364 0.000000 35 H 8.257592 3.057096 4.236955 4.729413 0.000000 36 H 9.988275 2.501874 4.715127 4.538877 1.774128 37 H 9.058900 2.479466 4.852994 4.875065 1.772712 38 H 8.669457 4.038252 2.590202 3.468256 3.464093 39 H 10.533635 4.296505 4.529728 4.590451 3.534859 40 H 13.915555 4.479596 6.133073 4.638606 6.465433 41 H 13.016416 5.775426 6.598262 6.122241 5.566816 42 H 11.746156 4.901636 3.585894 2.547581 6.828767 43 H 6.629024 5.152920 4.678673 5.370239 5.910138 44 H 10.984947 6.968267 4.767689 5.189341 7.121368 45 H 4.580975 6.840430 5.933986 7.074737 6.670545 46 H 4.598005 5.564138 4.373629 5.917260 3.842612 47 H 2.671442 8.952587 7.697029 9.098664 8.168313 48 H 2.673005 8.039923 6.590115 8.252906 6.095028 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807039 0.000000 39 H 3.136750 4.686474 2.431162 0.000000 40 H 4.982734 6.165466 6.055307 4.945805 0.000000 41 H 4.509608 6.275364 4.785722 2.500556 4.291371 42 H 6.422515 7.178470 4.529591 5.371321 4.634891 43 H 6.812818 5.587283 6.673655 8.349923 9.327416 44 H 7.261954 8.341004 3.693479 4.687904 7.088087 45 H 7.980199 6.702403 7.475570 9.324000 11.166244 46 H 5.540241 4.967458 4.298768 6.001551 9.453444 47 H 9.715439 8.510017 8.816633 10.758851 13.264926 48 H 7.851187 7.238143 6.366029 8.066133 11.880363 41 42 43 44 45 41 H 0.000000 42 H 6.241049 0.000000 43 H 10.479562 7.592975 0.000000 44 H 5.807353 4.162743 9.320963 0.000000 45 H 11.662261 9.216641 2.261769 10.139942 0.000000 46 H 8.478413 7.876683 4.774553 7.340734 4.286962 47 H 13.210009 11.081589 4.705397 11.281199 2.454513 48 H 10.520694 10.016849 6.327699 8.865486 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423668089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2449 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 724. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000249 -0.000001385 -0.000001194 2 9 0.000000134 -0.000001070 -0.000000469 3 9 -0.000000094 0.000000375 0.000000030 4 8 -0.000000110 0.000000619 -0.000000047 5 7 -0.000000349 -0.000000650 0.000001518 6 7 0.000000522 0.000000132 -0.000000903 7 7 0.000000125 0.000000200 0.000001291 8 7 -0.000000287 -0.000000421 0.000002156 9 7 0.000000064 0.000001380 -0.000000209 10 6 0.000000024 -0.000000003 0.000000203 11 6 0.000000027 -0.000000100 -0.000000479 12 6 0.000000043 -0.000000590 0.000000549 13 6 -0.000000035 0.000000184 -0.000000231 14 6 0.000000184 0.000000298 -0.000001433 15 6 -0.000000057 -0.000000618 -0.000000292 16 6 -0.000000185 -0.000000622 0.000000331 17 6 -0.000000133 0.000000814 0.000000240 18 6 -0.000000249 -0.000000614 -0.000000932 19 6 0.000000397 -0.000000363 0.000000129 20 6 -0.000000267 0.000000874 0.000000243 21 6 0.000000299 -0.000001132 0.000001860 22 6 0.000000334 -0.000001105 -0.000000609 23 6 0.000000031 0.000000384 -0.000000314 24 6 0.000000088 0.000000008 -0.000000571 25 6 -0.000000466 0.000000142 0.000002677 26 6 0.000000337 -0.000000505 -0.000000557 27 6 -0.000000101 0.000000704 -0.000000416 28 6 0.000000134 -0.000000121 -0.000000407 29 6 0.000000017 0.000001033 -0.000000180 30 6 0.000000046 0.000000734 -0.000000572 31 6 -0.000000716 0.000000838 0.000000123 32 1 0.000000239 -0.000000582 -0.000000996 33 1 -0.000000004 -0.000000615 0.000000710 34 1 0.000000092 -0.000001258 0.000000359 35 1 -0.000000061 0.000000917 -0.000001088 36 1 0.000000055 0.000000689 -0.000001248 37 1 0.000000050 0.000000346 -0.000001756 38 1 -0.000000083 0.000000751 0.000000865 39 1 -0.000000167 0.000001206 0.000000321 40 1 0.000000102 -0.000000875 -0.000000265 41 1 -0.000000277 0.000001414 0.000000260 42 1 0.000000034 -0.000001351 0.000001515 43 1 0.000000303 -0.000001583 -0.000000978 44 1 -0.000000224 0.000000420 0.000002644 45 1 0.000000206 -0.000000968 -0.000001001 46 1 -0.000000084 0.000000888 -0.000000196 47 1 0.000000082 -0.000000352 -0.000000704 48 1 -0.000000266 0.000001531 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000081 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 20 73 DE= -3.82D-11 DEPred=-3.58D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00282 0.00300 0.00356 0.00514 Eigenvalues --- 0.00577 0.01003 0.01177 0.01527 0.01615 Eigenvalues --- 0.01838 0.01879 0.02004 0.02111 0.02122 Eigenvalues --- 0.02173 0.02187 0.02208 0.02211 0.02226 Eigenvalues --- 0.02229 0.02237 0.02247 0.02264 0.02278 Eigenvalues --- 0.02304 0.02311 0.02341 0.02429 0.02483 Eigenvalues --- 0.02538 0.02803 0.02932 0.03514 0.03943 Eigenvalues --- 0.04910 0.04955 0.05279 0.05479 0.05601 Eigenvalues --- 0.05678 0.05898 0.06096 0.06614 0.06851 Eigenvalues --- 0.07474 0.08288 0.08338 0.09410 0.12252 Eigenvalues --- 0.13603 0.14485 0.15315 0.15932 0.15986 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16017 0.16062 0.16141 0.16689 0.16960 Eigenvalues --- 0.17925 0.19147 0.20905 0.21653 0.22021 Eigenvalues --- 0.22578 0.22802 0.23231 0.23812 0.24092 Eigenvalues --- 0.24255 0.24647 0.24746 0.24954 0.24995 Eigenvalues --- 0.25117 0.25829 0.26222 0.26881 0.27754 Eigenvalues --- 0.27924 0.28686 0.29377 0.31091 0.31489 Eigenvalues --- 0.32158 0.32755 0.34070 0.34562 0.34639 Eigenvalues --- 0.34749 0.34822 0.34942 0.35031 0.35304 Eigenvalues --- 0.35495 0.35512 0.35548 0.35624 0.35691 Eigenvalues --- 0.35739 0.35765 0.35822 0.35990 0.36177 Eigenvalues --- 0.36475 0.40352 0.42231 0.42661 0.42895 Eigenvalues --- 0.43028 0.43709 0.45037 0.45822 0.46450 Eigenvalues --- 0.46842 0.47110 0.47656 0.48097 0.48235 Eigenvalues --- 0.48740 0.49519 0.49982 0.50874 0.52127 Eigenvalues --- 0.52846 0.53442 0.55497 0.56529 0.61731 Eigenvalues --- 0.63567 0.67451 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.83709012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67440 0.32560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 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-3.05806 D43 1.13938 -0.00000 -0.00000 -0.00000 -0.00001 1.13937 D44 -0.96244 -0.00000 -0.00000 -0.00000 -0.00001 -0.96244 D45 -0.94852 -0.00000 -0.00000 -0.00000 -0.00001 -0.94852 D46 -3.03426 -0.00000 -0.00000 -0.00000 -0.00001 -3.03427 D47 1.14710 -0.00000 -0.00000 -0.00000 -0.00001 1.14710 D48 -3.08592 -0.00000 -0.00000 -0.00000 -0.00000 -3.08592 D49 0.06223 -0.00000 -0.00000 -0.00000 -0.00001 0.06223 D50 1.13956 -0.00000 -0.00000 -0.00000 -0.00001 1.13956 D51 -1.99547 -0.00000 -0.00000 -0.00000 -0.00001 -1.99548 D52 -0.97789 0.00000 -0.00000 -0.00000 -0.00000 -0.97790 D53 2.17026 0.00000 -0.00000 -0.00000 -0.00000 2.17025 D54 1.12321 0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 0.00000 0.00000 0.00000 0.00001 -3.06949 D57 -1.07202 -0.00000 0.00000 0.00000 0.00000 -1.07202 D58 3.10918 -0.00000 0.00000 0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 0.00000 0.00001 1.01846 D60 -3.11947 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 -0.00000 0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 -0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D105 3.13608 0.00000 -0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 -0.00000 0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 -0.00000 0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.448491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756069 2.566257 2 9 0 -3.543382 -1.064393 1.751919 3 9 0 -7.013220 -1.084962 -1.384344 4 8 0 -0.862908 0.247608 -1.285232 5 7 0 -2.102859 2.038669 0.692634 6 7 0 1.537947 -1.033563 0.245859 7 7 0 -1.813322 2.731630 -0.432865 8 7 0 -3.461657 3.752072 0.709155 9 7 0 8.616645 1.011344 -1.643861 10 6 0 -1.550181 -0.226187 -0.152435 11 6 0 -0.892479 -1.580431 0.255433 12 6 0 -1.404837 0.801799 0.992783 13 6 0 -3.031915 -0.458061 -0.478803 14 6 0 -0.804410 -2.536400 -0.938020 15 6 0 0.471519 -1.408350 0.874412 16 6 0 -3.957969 -0.864481 0.476860 17 6 0 -3.518061 -0.274829 -1.772118 18 6 0 2.642582 -0.990290 1.071786 19 6 0 -5.295656 -1.082355 0.208406 20 6 0 -4.853722 -0.481090 -2.094469 21 6 0 -3.089140 2.662020 1.353793 22 6 0 2.397832 -1.348108 2.366193 23 6 0 -5.720265 -0.881225 -1.093540 24 6 0 3.937127 -0.570121 0.504537 25 6 0 -2.655604 3.746364 -0.377874 26 6 0 5.120660 -0.636179 1.247384 27 6 0 3.989597 -0.091595 -0.808303 28 6 0 6.324530 -0.230064 0.700045 29 6 0 5.189451 0.316159 -1.365563 30 6 0 6.364495 0.249924 -0.612532 31 6 0 7.610702 0.671255 -1.184022 32 1 0 -1.541915 -2.019591 1.017012 33 1 0 -0.345650 1.026696 1.126240 34 1 0 -1.811771 0.414552 1.925205 35 1 0 -0.142167 -2.124438 -1.698785 36 1 0 -1.790170 -2.697948 -1.378314 37 1 0 -0.409419 -3.502339 -0.615976 38 1 0 -1.040493 1.204230 -1.362700 39 1 0 -2.815923 0.030283 -2.537550 40 1 0 -5.977901 -1.396747 0.987569 41 1 0 -5.224080 -0.337067 -3.102015 42 1 0 -3.493201 2.294111 2.286074 43 1 0 3.083715 -1.388999 3.198405 44 1 0 -2.683377 4.505146 -1.146700 45 1 0 5.108735 -1.015446 2.262793 46 1 0 3.073003 -0.043894 -1.382742 47 1 0 7.237117 -0.285487 1.282084 48 1 0 5.221890 0.687667 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729056 4.677215 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099217 3.581366 6.179203 2.942334 0.000000 6 N 2.557396 5.299912 8.705324 3.122458 4.784734 7 N 5.971793 4.709159 6.520017 2.792880 1.353061 8 N 7.173330 4.928729 6.355567 4.797118 2.186860 9 N 9.348713 12.794775 15.771954 9.517028 11.019182 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691359 2.938084 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111513 6.391808 2.806185 5.027549 15 C 1.748212 4.124046 7.824825 3.030999 4.306089 16 C 5.219904 1.355589 3.584306 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223682 9.963737 4.401861 5.642478 19 C 6.516366 2.335213 2.342410 4.863025 4.491016 20 C 7.393016 4.105110 2.352099 4.136722 4.656648 21 C 5.972011 3.775048 6.077472 4.213069 1.341063 22 C 1.717333 5.979619 10.134282 5.148945 5.875991 23 C 7.477731 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599887 11.123985 5.187706 6.581990 25 C 7.105376 5.335499 6.583578 4.034644 2.089913 26 C 4.708383 8.689277 12.424107 6.557309 7.722809 27 C 4.970610 8.015413 11.062576 4.887671 6.626376 28 C 6.081072 9.958827 13.526681 7.471864 8.727433 29 C 6.287752 9.374806 12.282861 6.053280 7.770521 30 C 6.763471 10.270544 13.466287 7.258642 8.752094 31 C 8.193881 11.663868 14.730361 8.484797 9.987238 32 H 2.772094 2.336313 6.047745 3.301753 4.109666 33 H 3.316589 3.871643 7.430924 2.586452 2.073617 34 H 3.412148 2.283809 6.344819 3.351883 2.059544 35 H 4.371213 4.959770 6.956346 2.513383 5.186005 36 H 4.780914 3.942158 5.466444 3.089463 5.179009 37 H 3.808036 4.623011 7.074199 3.836099 5.939946 38 H 5.232236 4.594774 6.396431 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869904 40 H 6.911904 2.573242 2.606734 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760500 5.457609 42 H 5.866588 3.401086 6.105787 4.884756 2.130107 43 H 2.453444 6.790884 11.092435 6.193329 6.702861 44 H 8.044876 6.337299 7.074837 4.632486 3.131080 45 H 4.439776 8.667325 12.658919 7.060050 7.987497 46 H 4.895009 7.392162 10.139809 3.947895 5.952629 47 H 6.782489 10.818807 14.519680 8.513854 9.642837 48 H 7.109292 9.848843 12.403146 6.198723 8.058443 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640024 12.606890 0.000000 10 C 3.216680 2.982711 4.496957 10.349889 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547735 2.433840 3.607640 10.364647 1.545770 13 C 4.662615 3.414851 4.395582 11.798537 1.534867 14 C 3.024355 5.387506 7.022750 10.091629 2.551549 15 C 1.293372 4.906007 6.490542 8.862262 2.557185 16 C 5.503367 4.284755 4.648962 12.889418 2.569216 17 C 5.496465 3.706552 4.730309 12.203351 2.549174 18 C 1.379944 5.997644 7.738426 6.860809 4.434167 19 C 6.833880 5.204264 5.194804 14.190370 3.858991 20 C 6.829041 4.725096 5.264770 13.560281 3.840554 21 C 6.024515 2.196521 1.320054 12.195740 3.602618 22 C 2.309579 6.497138 7.942999 7.766671 4.815496 23 C 7.382333 5.362221 5.460628 14.471754 4.324852 24 C 2.457185 6.696861 8.571186 5.386514 5.537189 25 C 6.389258 1.319905 1.353287 11.668191 4.129642 26 C 3.741229 7.889580 9.654149 4.826546 6.828448 27 C 2.830044 6.464164 8.520425 4.829514 5.580092 28 C 4.874758 8.733828 10.565366 3.505536 7.920721 29 C 4.213302 7.466140 9.536856 3.508047 6.869386 30 C 5.067518 8.547973 10.514997 2.591444 7.942322 31 C 6.467559 9.675826 11.647862 1.157166 9.262363 32 H 3.324527 4.974928 6.090343 10.929921 2.141021 33 H 2.927059 2.737091 4.160665 9.380641 2.157689 34 H 4.017194 3.305957 3.916624 11.038399 2.189877 35 H 2.791851 5.289301 7.165930 9.303383 2.824369 36 H 4.060109 5.511327 6.982417 11.051297 2.769472 37 H 3.260345 6.392718 7.981141 10.143949 3.499911 38 H 3.774061 1.948026 4.079965 9.663156 1.941808 39 H 5.275919 3.568218 4.980941 11.509334 2.712315 40 H 7.561085 6.033643 5.737537 15.024117 4.719589 41 H 7.577491 5.307968 5.861075 13.982492 4.712732 42 H 6.367758 3.225841 2.147864 12.796025 4.009183 43 H 3.351606 7.358442 8.687282 7.734501 5.835517 44 H 7.101837 2.100456 2.148729 11.838257 4.965703 45 H 4.101082 8.319977 9.929484 5.628077 7.127231 46 H 2.447076 5.699295 7.841375 5.649219 4.787559 47 H 5.840712 9.693012 11.449625 3.485115 8.903818 48 H 4.842161 7.581304 9.713796 3.489397 7.188381 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839548 4.480425 17 C 3.565002 3.642735 1.393762 3.629645 4.919933 18 C 3.675780 4.427123 5.906565 4.279197 2.219739 19 C 4.431508 4.393605 2.446737 4.857966 5.814650 20 C 4.735191 4.803305 2.435136 4.686001 6.167030 21 C 4.902051 2.535276 3.618921 6.123395 5.429181 22 C 3.916048 4.579153 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189356 6.518350 24 C 4.940433 5.536888 7.038968 5.331922 3.584672 25 C 5.646631 3.480457 4.222438 6.573721 6.157775 26 C 6.167124 6.686906 8.335222 6.594943 4.727564 27 C 5.213716 5.756907 7.038786 5.382973 4.116096 28 C 7.355705 7.803432 9.433172 7.669695 5.972980 29 C 6.573778 7.020133 8.305217 6.651785 5.500027 30 C 7.534404 7.952617 9.423994 7.698230 6.299844 31 C 8.913261 9.275531 10.725577 9.009088 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143342 2.580820 34 H 2.759202 1.088562 2.833631 4.233314 3.104923 35 H 2.162840 4.171539 3.551875 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772055 3.757183 39 H 3.754303 3.879388 2.126868 3.632154 4.951608 40 H 5.141136 5.074106 3.422019 5.636640 6.450424 41 H 5.619713 5.714105 3.420740 5.390123 7.028475 42 H 5.089139 2.874171 3.928330 6.399860 5.605356 43 H 4.950541 5.459987 7.196488 5.791723 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000550 45 H 6.353210 6.880547 8.607974 6.893749 4.856516 46 H 4.557369 5.139004 6.185359 4.630841 3.704619 47 H 8.295856 8.714887 10.420342 8.640695 6.870249 48 H 7.035103 7.438041 8.547812 6.985679 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822990 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736320 4.310496 6.802318 4.494549 4.988326 22 C 6.648284 7.298995 1.365074 7.994775 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800653 1.474503 9.251722 9.167431 25 C 4.866890 4.342550 7.253150 5.534449 5.064562 26 C 9.114128 9.158354 2.509402 10.477508 10.520472 27 C 8.087818 7.571489 2.481297 9.393148 8.944844 28 C 10.304469 10.148408 3.777946 11.661768 11.525001 29 C 9.405516 8.737008 3.759524 10.694423 10.101101 30 C 10.439442 9.964182 4.269390 11.764694 11.339265 31 C 11.787755 11.184377 5.703650 13.099164 12.550645 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489837 3.605652 5.458304 5.741873 34 H 2.887870 4.129996 4.747964 4.162402 5.119904 35 H 4.569603 3.850076 4.088664 5.593010 5.005588 36 H 3.391551 3.002031 5.344939 4.173278 3.848725 37 H 4.554645 4.627865 4.298097 5.514639 5.573663 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669600 4.803019 7.064674 4.355006 5.361148 43 H 7.567512 8.338520 2.208185 8.902134 9.583409 44 H 5.752689 4.892444 7.967894 6.315100 5.520074 45 H 9.242157 9.552519 2.738803 10.605486 10.886773 46 H 7.318883 6.606592 2.665639 8.581643 7.970613 47 H 11.238931 11.180434 4.653034 12.603896 12.554990 48 H 9.739583 8.814005 4.626657 10.975822 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046468 8.836924 0.000000 24 C 7.780514 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596329 7.929363 0.000000 26 C 8.848178 3.028592 11.093494 1.398905 9.072950 27 C 7.897188 3.766957 9.746091 1.398316 7.685955 28 C 9.869586 4.409652 12.195001 2.419412 9.880117 29 C 9.024025 4.948628 10.978598 2.418901 8.618975 30 C 9.952681 5.211614 12.147110 2.795073 9.676898 31 C 11.175432 6.622377 13.421366 4.229350 10.747243 32 H 4.942146 4.218150 4.817562 5.690650 6.035913 33 H 3.202000 3.834563 6.119973 4.612864 3.872317 34 H 2.647508 4.584997 5.105701 6.003141 4.137294 35 H 6.396332 4.855752 5.746919 4.889905 6.521387 36 H 6.154753 5.777782 4.339034 6.393333 6.578678 37 H 7.004300 4.627602 5.941665 5.361521 7.592479 38 H 3.701545 5.678129 5.130481 5.604605 3.168740 39 H 4.705660 7.289025 3.369156 7.430912 4.301065 40 H 4.995262 8.488573 2.159434 9.961145 6.273251 41 H 5.779854 9.434884 2.139224 9.848312 5.540073 42 H 1.080634 6.926503 5.144352 8.160115 3.147575 43 H 7.610354 1.079206 9.807583 2.942074 8.491261 44 H 3.132766 8.509976 6.183729 8.503881 1.080562 45 H 9.030792 2.733194 11.337999 2.159269 9.483297 46 H 7.265163 4.026331 8.837778 2.141366 6.942100 47 H 10.738926 5.071798 13.186820 3.402283 10.810977 48 H 9.324008 5.888746 11.129045 3.401798 8.685175 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135680 8.073651 7.512901 8.385550 33 H 5.714925 4.877233 6.800911 6.111570 6.975152 34 H 7.044293 6.433049 8.253238 7.736662 8.562624 35 H 6.212259 4.690083 7.152706 5.873134 7.011005 36 H 7.674943 6.365823 8.732605 7.602639 8.704880 37 H 6.501442 5.569695 7.601694 6.818368 7.743733 38 H 6.939701 5.223823 7.781753 6.292923 7.503819 39 H 8.818120 7.022838 9.700396 8.095757 9.382644 40 H 11.127624 10.211738 12.360972 11.540408 12.554147 41 H 11.225879 9.498064 12.158844 10.577504 11.867483 42 H 9.157733 8.441506 10.260351 9.624718 10.476392 43 H 2.919309 4.307852 4.252978 5.307682 5.288935 44 H 9.647168 8.110063 10.342876 8.920590 10.012804 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292598 3.274577 0.000000 34 H 9.925532 2.612028 1.778364 0.000000 35 H 8.257594 3.057096 4.236958 4.729413 0.000000 36 H 9.988277 2.501876 4.715125 4.538872 1.774128 37 H 9.058913 2.479463 4.852993 4.875062 1.772712 38 H 8.669439 4.038251 2.590202 3.468253 3.464098 39 H 10.533631 4.296509 4.529729 4.590443 3.534872 40 H 13.915552 4.479595 6.133071 4.638600 6.465433 41 H 13.016414 5.775431 6.598262 6.122232 5.566829 42 H 11.746144 4.901639 3.585894 2.547583 6.828770 43 H 6.629022 5.152920 4.678675 5.370253 5.910132 44 H 10.984907 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840426 5.934005 7.074762 6.670527 46 H 4.598004 5.564141 4.373595 5.917237 3.842637 47 H 2.671442 8.952586 7.697042 9.098683 8.168301 48 H 2.673004 8.039926 6.590090 8.252888 6.095047 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807041 0.000000 39 H 3.136756 4.686483 2.431167 0.000000 40 H 4.982731 6.165458 6.055315 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422515 7.178470 4.529588 5.371310 4.634898 43 H 6.812816 5.587280 6.673650 8.349926 9.327419 44 H 7.261957 8.341005 3.693477 4.687903 7.088112 45 H 7.980186 6.702385 7.475571 9.324003 11.166248 46 H 5.540259 4.967497 4.298728 6.001544 9.453436 47 H 9.715431 8.510010 8.816630 10.758853 13.264929 48 H 7.851202 7.238177 6.365995 8.066125 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479566 7.592988 0.000000 44 H 5.807362 4.162743 9.320957 0.000000 45 H 11.662265 9.216671 2.261774 10.139950 0.000000 46 H 8.478410 7.876643 4.774550 7.340667 4.286962 47 H 13.210011 11.081608 4.705398 11.281195 2.454514 48 H 10.520690 10.016811 6.327695 8.865414 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423241220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000293 -0.000001332 -0.000000985 2 9 0.000000200 -0.000001143 -0.000000185 3 9 -0.000000090 0.000000386 0.000000004 4 8 -0.000000097 0.000000643 0.000000260 5 7 -0.000000119 -0.000000403 0.000001354 6 7 0.000000130 -0.000000105 -0.000000654 7 7 -0.000000131 0.000000170 0.000001634 8 7 -0.000000143 -0.000000638 0.000002408 9 7 -0.000000270 0.000001271 -0.000000036 10 6 -0.000000053 -0.000000031 0.000000051 11 6 0.000000094 -0.000000197 -0.000000803 12 6 0.000000067 -0.000000646 0.000000585 13 6 -0.000000012 0.000000115 0.000000003 14 6 0.000000032 0.000000475 -0.000001269 15 6 0.000000056 -0.000000464 -0.000000677 16 6 0.000000090 -0.000000446 -0.000000193 17 6 -0.000000105 0.000000781 0.000000221 18 6 0.000000196 -0.000000429 -0.000000668 19 6 0.000000016 -0.000000391 -0.000000132 20 6 -0.000000155 0.000000878 0.000000170 21 6 -0.000000057 -0.000000869 0.000001748 22 6 0.000000252 -0.000001168 -0.000000901 23 6 0.000000018 0.000000309 0.000000037 24 6 0.000000072 -0.000000090 -0.000000559 25 6 -0.000000182 0.000000004 0.000002275 26 6 0.000000036 -0.000000428 -0.000000720 27 6 -0.000000093 0.000000599 -0.000000234 28 6 0.000000028 -0.000000119 -0.000000403 29 6 -0.000000271 0.000000974 -0.000000288 30 6 -0.000000155 0.000000605 -0.000000280 31 6 0.000000208 0.000001146 -0.000000338 32 1 0.000000183 -0.000000653 -0.000000918 33 1 0.000000050 -0.000000628 0.000000644 34 1 0.000000116 -0.000001142 0.000000439 35 1 -0.000000033 0.000000902 -0.000001091 36 1 0.000000031 0.000000651 -0.000001275 37 1 0.000000129 0.000000302 -0.000001826 38 1 -0.000000176 0.000000695 0.000000776 39 1 -0.000000222 0.000001228 0.000000289 40 1 0.000000147 -0.000000845 -0.000000235 41 1 -0.000000223 0.000001415 0.000000279 42 1 0.000000065 -0.000001420 0.000001566 43 1 0.000000315 -0.000001589 -0.000000953 44 1 -0.000000329 0.000000484 0.000002700 45 1 0.000000229 -0.000000950 -0.000000895 46 1 -0.000000087 0.000000873 -0.000000240 47 1 0.000000147 -0.000000307 -0.000000654 48 1 -0.000000199 0.000001527 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000046 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 20 74 DE= -1.23D-11 DEPred=-1.45D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00255 0.00310 0.00357 0.00526 Eigenvalues --- 0.00567 0.01003 0.01164 0.01531 0.01632 Eigenvalues --- 0.01840 0.01889 0.01996 0.02109 0.02122 Eigenvalues --- 0.02173 0.02186 0.02210 0.02210 0.02227 Eigenvalues --- 0.02229 0.02237 0.02247 0.02263 0.02277 Eigenvalues --- 0.02304 0.02310 0.02341 0.02450 0.02479 Eigenvalues --- 0.02540 0.02808 0.02927 0.03551 0.03946 Eigenvalues --- 0.04913 0.04953 0.05368 0.05480 0.05594 Eigenvalues --- 0.05671 0.05889 0.06116 0.06608 0.06889 Eigenvalues --- 0.07481 0.08271 0.08335 0.09399 0.12192 Eigenvalues --- 0.13022 0.14506 0.15271 0.15876 0.15985 Eigenvalues --- 0.15993 0.15997 0.16001 0.16004 0.16010 Eigenvalues --- 0.16014 0.16057 0.16144 0.16614 0.16929 Eigenvalues --- 0.17992 0.19196 0.20975 0.21453 0.21995 Eigenvalues --- 0.22564 0.22759 0.23211 0.23815 0.24063 Eigenvalues --- 0.24279 0.24630 0.24702 0.24914 0.25011 Eigenvalues --- 0.25116 0.25825 0.26249 0.26862 0.27726 Eigenvalues --- 0.27789 0.28733 0.29370 0.31111 0.31509 Eigenvalues --- 0.32192 0.32718 0.34073 0.34538 0.34635 Eigenvalues --- 0.34735 0.34828 0.34915 0.34988 0.35289 Eigenvalues --- 0.35496 0.35513 0.35533 0.35618 0.35681 Eigenvalues --- 0.35710 0.35749 0.35823 0.35964 0.36178 Eigenvalues --- 0.36459 0.39401 0.42034 0.42514 0.42888 Eigenvalues --- 0.43070 0.43527 0.45038 0.45795 0.46396 Eigenvalues --- 0.46851 0.47113 0.47645 0.48056 0.48255 Eigenvalues --- 0.48774 0.49445 0.49984 0.50937 0.51977 Eigenvalues --- 0.52781 0.53531 0.55544 0.56514 0.61718 Eigenvalues --- 0.63132 0.67337 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.83899602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40355 0.59645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 0.00000 -0.00000 0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 0.00000 1.79332 A9 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 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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 0.000015 0.000004 NO Predicted change in Energy=-1.265963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756056 2.566259 2 9 0 -3.543384 -1.064397 1.751915 3 9 0 -7.013215 -1.084968 -1.384355 4 8 0 -0.862907 0.247620 -1.285226 5 7 0 -2.102868 2.038669 0.692644 6 7 0 1.537950 -1.033560 0.245858 7 7 0 -1.813332 2.731636 -0.432852 8 7 0 -3.461677 3.752064 0.709167 9 7 0 8.616654 1.011317 -1.643871 10 6 0 -1.550182 -0.226181 -0.152432 11 6 0 -0.892477 -1.580426 0.255432 12 6 0 -1.404842 0.801802 0.992790 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804406 -2.536390 -0.938023 15 6 0 0.471521 -1.408343 0.874412 16 6 0 -3.957969 -0.864483 0.476856 17 6 0 -3.518057 -0.274824 -1.772119 18 6 0 2.642584 -0.990284 1.071785 19 6 0 -5.295655 -1.082360 0.208398 20 6 0 -4.853718 -0.481088 -2.094474 21 6 0 -3.089155 2.662012 1.353803 22 6 0 2.397833 -1.348097 2.366194 23 6 0 -5.720261 -0.881228 -1.093548 24 6 0 3.937131 -0.570121 0.504536 25 6 0 -2.655621 3.746365 -0.377859 26 6 0 5.120660 -0.636163 1.247388 27 6 0 3.989605 -0.091618 -0.808312 28 6 0 6.324532 -0.230055 0.700047 29 6 0 5.189460 0.316130 -1.365574 30 6 0 6.364502 0.249911 -0.612537 31 6 0 7.610710 0.671234 -1.184030 32 1 0 -1.541912 -2.019589 1.017010 33 1 0 -0.345655 1.026702 1.126248 34 1 0 -1.811775 0.414549 1.925211 35 1 0 -0.142164 -2.124425 -1.698787 36 1 0 -1.790166 -2.697940 -1.378317 37 1 0 -0.409412 -3.502329 -0.615982 38 1 0 -1.040496 1.204241 -1.362692 39 1 0 -2.815918 0.030292 -2.537549 40 1 0 -5.977901 -1.396756 0.987559 41 1 0 -5.224073 -0.337063 -3.102020 42 1 0 -3.493216 2.294098 2.286082 43 1 0 3.083715 -1.388986 3.198407 44 1 0 -2.683396 4.505149 -1.146682 45 1 0 5.108733 -1.015412 2.262804 46 1 0 3.073013 -0.043928 -1.382756 47 1 0 7.237116 -0.285466 1.282092 48 1 0 5.221903 0.687620 -2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099210 3.581363 6.179202 2.942334 0.000000 6 N 2.557396 5.299917 8.705324 3.122460 4.784743 7 N 5.971786 4.709156 6.520016 2.792881 1.353061 8 N 7.173322 4.928722 6.355560 4.797118 2.186860 9 N 9.348713 12.794784 15.771956 9.517034 11.019207 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691352 2.938083 6.376878 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111513 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030998 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451993 17 C 6.257883 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223687 9.963737 4.401860 5.642484 19 C 6.516367 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972004 3.775042 6.077468 4.213068 1.341063 22 C 1.717332 5.979622 10.134283 5.148942 5.875990 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599893 11.123985 5.187707 6.582003 25 C 7.105368 5.335494 6.583573 4.034644 2.089913 26 C 4.708383 8.689281 12.424107 6.557307 7.722812 27 C 4.970610 8.015422 11.062578 4.887679 6.626404 28 C 6.081072 9.958832 13.526682 7.471865 8.727442 29 C 6.287753 9.374816 12.282863 6.053288 7.770551 30 C 6.763471 10.270552 13.466288 7.258647 8.752115 31 C 8.193882 11.663876 14.730362 8.484803 9.987261 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316582 3.871644 7.430924 2.586450 2.073617 34 H 3.412141 2.283809 6.344822 3.351883 2.059544 35 H 4.371216 4.959769 6.956341 2.513384 5.186006 36 H 4.780917 3.942156 5.466439 3.089466 5.179008 37 H 3.808043 4.623012 7.074196 3.836100 5.939946 38 H 5.232230 4.594773 6.396430 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869905 40 H 6.911905 2.573242 2.606734 5.833754 5.187003 41 H 8.350651 5.187911 2.590514 4.760501 5.457609 42 H 5.866580 3.401079 6.105783 4.884755 2.130107 43 H 2.453443 6.790887 11.092436 6.193324 6.702859 44 H 8.044868 6.337294 7.074831 4.632487 3.131080 45 H 4.439776 8.667325 12.658919 7.060045 7.987490 46 H 4.895009 7.392174 10.139811 3.947908 5.952667 47 H 6.782488 10.818811 14.519680 8.513852 9.642840 48 H 7.109292 9.848855 12.403149 6.198734 8.058481 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640051 12.606926 0.000000 10 C 3.216684 2.982711 4.496955 10.349896 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547743 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414850 4.395577 11.798542 1.534867 14 C 3.024352 5.387507 7.022748 10.091621 2.551549 15 C 1.293372 4.906008 6.490544 8.862262 2.557185 16 C 5.503369 4.284753 4.648955 12.889425 2.569216 17 C 5.496465 3.706552 4.730306 12.203354 2.549174 18 C 1.379944 5.997651 7.738434 6.860810 4.434168 19 C 6.833882 5.204261 5.194796 14.190375 3.858991 20 C 6.829041 4.725095 5.264766 13.560282 3.840554 21 C 6.024525 2.196521 1.320053 12.195771 3.602616 22 C 2.309579 6.497137 7.942999 7.766672 4.815495 23 C 7.382333 5.362219 5.460621 14.471756 4.324852 24 C 2.457185 6.696874 8.571203 5.386515 5.537192 25 C 6.389268 1.319905 1.353287 11.668225 4.129641 26 C 3.741230 7.889583 9.654156 4.826546 6.828449 27 C 2.830043 6.464195 8.520460 4.829514 5.580101 28 C 4.874759 8.733837 10.565380 3.505536 7.920723 29 C 4.213301 7.466173 9.536895 3.508047 6.869396 30 C 5.067518 8.547995 10.515026 2.591444 7.942328 31 C 6.467559 9.675852 11.647895 1.157166 9.262370 32 H 3.324527 4.974927 6.090340 10.929920 2.141021 33 H 2.927069 2.737091 4.160666 9.380661 2.157689 34 H 4.017201 3.305957 3.916624 11.038415 2.189878 35 H 2.791848 5.289302 7.165929 9.303375 2.824368 36 H 4.060106 5.511328 6.982413 11.051290 2.769472 37 H 3.260339 6.392719 7.981138 10.143935 3.499911 38 H 3.774066 1.948028 4.079965 9.663170 1.941808 39 H 5.275918 3.568219 4.980940 11.509335 2.712315 40 H 7.561088 6.033640 5.737529 15.024123 4.719589 41 H 7.577490 5.307968 5.861071 13.982491 4.712732 42 H 6.367766 3.225841 2.147864 12.796055 4.009182 43 H 3.351606 7.358440 8.687282 7.734502 5.835515 44 H 7.101847 2.100456 2.148729 11.838294 4.965703 45 H 4.101084 8.319970 9.929478 5.628077 7.127229 46 H 2.447075 5.699337 7.841420 5.649219 4.787572 47 H 5.840712 9.693016 11.449632 3.485115 8.903819 48 H 4.842160 7.581348 9.713847 3.489397 7.188394 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629642 4.919932 18 C 3.675780 4.427129 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803306 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429182 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189353 6.518350 24 C 4.940433 5.536897 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157777 26 C 6.167125 6.686908 8.335223 6.594944 4.727564 27 C 5.213715 5.756928 7.038792 5.382962 4.116095 28 C 7.355705 7.803438 9.433174 7.669694 5.972981 29 C 6.573777 7.020155 8.305223 6.651774 5.500027 30 C 7.534404 7.952632 9.423998 7.698223 6.299844 31 C 8.913261 9.275547 10.725582 9.009082 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171540 3.551872 1.089514 2.740573 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772056 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089137 2.874171 3.928327 6.399857 5.605356 43 H 4.950541 5.459985 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020055 7.290914 7.000551 45 H 6.353211 6.880541 8.607972 6.893756 4.856517 46 H 4.557367 5.139033 6.185368 4.630824 3.704618 47 H 8.295857 8.714889 10.420342 8.640697 6.870250 48 H 7.035102 7.438068 8.547821 6.985664 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736314 4.310494 6.802326 4.494543 4.988323 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251725 9.167431 25 C 4.866885 4.342548 7.253158 5.534443 5.064558 26 C 9.114130 9.158353 2.509402 10.477510 10.520471 27 C 8.087825 7.571492 2.481297 9.393153 8.944845 28 C 10.304472 10.148408 3.777946 11.661770 11.525000 29 C 9.405523 8.737012 3.759524 10.694429 10.101103 30 C 10.439447 9.964183 4.269390 11.764699 11.339265 31 C 11.787761 11.184380 5.703650 13.099168 12.550646 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887872 4.129998 4.747969 4.162404 5.119907 35 H 4.569600 3.850072 4.088664 5.593006 5.005583 36 H 3.391549 3.002029 5.344938 4.173274 3.848722 37 H 4.554645 4.627863 4.298094 5.514637 5.573661 38 H 4.021841 2.914374 4.930284 5.079689 4.232788 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669595 4.803017 7.064682 4.355000 5.361146 43 H 7.567513 8.338518 2.208185 8.902135 9.583408 44 H 5.752684 4.892441 7.967902 6.315093 5.520069 45 H 9.242157 9.552517 2.738803 10.605487 10.886771 46 H 7.318892 6.606597 2.665639 8.581650 7.970616 47 H 11.238932 11.180433 4.653034 12.603897 12.554988 48 H 9.739592 8.814010 4.626657 10.975829 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046464 8.836924 0.000000 24 C 7.780529 2.537805 9.793665 0.000000 25 C 2.088642 7.682497 5.596324 7.929379 0.000000 26 C 8.848183 3.028591 11.093494 1.398905 9.072956 27 C 7.897219 3.766957 9.746094 1.398316 7.685989 28 C 9.869598 4.409652 12.195001 2.419412 9.880129 29 C 9.024059 4.948629 10.978601 2.418901 8.619014 30 C 9.952706 5.211615 12.147112 2.795073 9.676925 31 C 11.175460 6.622377 13.421368 4.229350 10.747274 32 H 4.942143 4.218150 4.817563 5.690650 6.035912 33 H 3.202001 3.834562 6.119974 4.612876 3.872318 34 H 2.647508 4.584995 5.105704 6.003150 4.137294 35 H 6.396330 4.855753 5.746914 4.889902 6.521387 36 H 6.154749 5.777783 4.339030 6.393330 6.578677 37 H 7.004298 4.627604 5.941663 5.361514 7.592478 38 H 3.701546 5.678127 5.130479 5.604611 3.168741 39 H 4.705659 7.289023 3.369156 7.430912 4.301064 40 H 4.995256 8.488576 2.159434 9.961149 6.273245 41 H 5.779852 9.434882 2.139224 9.848310 5.540070 42 H 1.080634 6.926504 5.144349 8.160129 3.147575 43 H 7.610353 1.079206 9.807584 2.942074 8.491260 44 H 3.132766 8.509975 6.183723 8.503897 1.080562 45 H 9.030786 2.733193 11.337998 2.159269 9.483291 46 H 7.265203 4.026332 8.837782 2.141366 6.942146 47 H 10.738932 5.071797 13.186820 3.402283 10.810983 48 H 9.324052 5.888747 11.129049 3.401798 8.685226 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714928 4.877258 6.800918 6.111595 6.975169 34 H 7.044295 6.433068 8.253244 7.736682 8.562638 35 H 6.212262 4.690071 7.152706 5.873122 7.010999 36 H 7.674945 6.365813 8.732604 7.602629 8.704875 37 H 6.501443 5.569677 7.601691 6.818350 7.743721 38 H 6.939701 5.223840 7.781757 6.292941 7.503831 39 H 8.818117 7.022839 9.700394 8.095759 9.382644 40 H 11.127627 10.211744 12.360975 11.540415 12.554151 41 H 11.225877 9.498063 12.158842 10.577504 11.867482 42 H 9.157739 8.441536 10.260362 9.624750 10.476416 43 H 2.919308 4.307853 4.252977 5.307684 5.288935 44 H 9.647174 8.110099 10.342889 8.920631 10.012833 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292617 3.274576 0.000000 34 H 9.925547 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236960 4.729413 0.000000 36 H 9.988271 2.501875 4.715126 4.538871 1.774128 37 H 9.058900 2.479464 4.852995 4.875061 1.772712 38 H 8.669452 4.038251 2.590202 3.468254 3.464098 39 H 10.533632 4.296509 4.529728 4.590445 3.534867 40 H 13.915557 4.479596 6.133072 4.638602 6.465430 41 H 13.016413 5.775431 6.598262 6.122234 5.566823 42 H 11.746171 4.901634 3.585895 2.547582 6.828768 43 H 6.629023 5.152920 4.678672 5.370250 5.910134 44 H 10.984941 6.968268 4.767687 5.189341 7.121372 45 H 4.580975 6.840428 5.933998 7.074756 6.670535 46 H 4.598004 5.564140 4.373630 5.917262 3.842618 47 H 2.671442 8.952586 7.697045 9.098684 8.168304 48 H 2.673004 8.039924 6.590122 8.252913 6.095030 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136756 4.686481 2.431166 0.000000 40 H 4.982727 6.165457 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785728 2.500557 4.291370 42 H 6.422510 7.178467 4.529588 5.371309 4.634892 43 H 6.812817 5.587282 6.673647 8.349923 9.327422 44 H 7.261956 8.341005 3.693478 4.687902 7.088105 45 H 7.980192 6.702394 7.475566 9.324000 11.166249 46 H 5.540245 4.967471 4.298754 6.001547 9.453443 47 H 9.715433 8.510011 8.816631 10.758851 13.264931 48 H 7.851188 7.238152 6.366020 8.066129 11.880362 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479564 7.592988 0.000000 44 H 5.807358 4.162743 9.320955 0.000000 45 H 11.662262 9.216665 2.261770 10.139944 0.000000 46 H 8.478410 7.876681 4.774552 7.340714 4.286962 47 H 13.210009 11.081614 4.705397 11.281201 2.454513 48 H 10.520690 10.016852 6.327697 8.865469 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420955355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 725. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000253 -0.000001355 -0.000001020 2 9 0.000000170 -0.000001112 -0.000000351 3 9 -0.000000090 0.000000393 0.000000007 4 8 -0.000000126 0.000000643 0.000000213 5 7 -0.000000080 -0.000000483 0.000001279 6 7 0.000000046 -0.000000118 -0.000000564 7 7 -0.000000182 0.000000091 0.000001688 8 7 -0.000000159 -0.000000485 0.000002283 9 7 -0.000000192 0.000001319 -0.000000072 10 6 0.000000035 -0.000000005 0.000000132 11 6 0.000000137 -0.000000185 -0.000000707 12 6 0.000000036 -0.000000565 0.000000561 13 6 -0.000000025 0.000000106 0.000000011 14 6 0.000000059 0.000000453 -0.000001268 15 6 0.000000166 -0.000000435 -0.000000759 16 6 0.000000088 -0.000000515 0.000000089 17 6 -0.000000136 0.000000800 0.000000138 18 6 0.000000055 -0.000000435 -0.000000746 19 6 0.000000063 -0.000000377 -0.000000136 20 6 -0.000000197 0.000000874 0.000000168 21 6 0.000000069 -0.000000972 0.000001744 22 6 0.000000297 -0.000001180 -0.000000857 23 6 0.000000008 0.000000313 -0.000000007 24 6 0.000000054 -0.000000086 -0.000000583 25 6 -0.000000209 0.000000043 0.000002360 26 6 0.000000170 -0.000000452 -0.000000707 27 6 -0.000000077 0.000000663 -0.000000304 28 6 0.000000057 -0.000000072 -0.000000604 29 6 -0.000000096 0.000001004 -0.000000157 30 6 -0.000000081 0.000000644 -0.000000314 31 6 -0.000000125 0.000001009 -0.000000186 32 1 0.000000172 -0.000000647 -0.000000934 33 1 0.000000019 -0.000000639 0.000000649 34 1 0.000000108 -0.000001160 0.000000411 35 1 -0.000000030 0.000000906 -0.000001093 36 1 0.000000010 0.000000647 -0.000001287 37 1 0.000000120 0.000000309 -0.000001828 38 1 -0.000000151 0.000000706 0.000000783 39 1 -0.000000194 0.000001229 0.000000285 40 1 0.000000148 -0.000000844 -0.000000241 41 1 -0.000000222 0.000001417 0.000000288 42 1 0.000000024 -0.000001427 0.000001611 43 1 0.000000334 -0.000001589 -0.000000931 44 1 -0.000000320 0.000000470 0.000002715 45 1 0.000000218 -0.000001007 -0.000000896 46 1 -0.000000106 0.000000902 -0.000000207 47 1 0.000000109 -0.000000353 -0.000000678 48 1 -0.000000227 0.000001557 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000027 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 20 75 DE= 2.41D-11 DEPred=-1.27D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00233 0.00299 0.00332 0.00529 Eigenvalues --- 0.00576 0.00991 0.01168 0.01527 0.01625 Eigenvalues --- 0.01839 0.01874 0.01995 0.02109 0.02121 Eigenvalues --- 0.02173 0.02186 0.02207 0.02210 0.02226 Eigenvalues --- 0.02228 0.02237 0.02247 0.02263 0.02278 Eigenvalues --- 0.02303 0.02311 0.02341 0.02445 0.02481 Eigenvalues --- 0.02539 0.02802 0.02929 0.03522 0.03940 Eigenvalues --- 0.04896 0.04951 0.05289 0.05477 0.05601 Eigenvalues --- 0.05681 0.05893 0.06093 0.06610 0.06844 Eigenvalues --- 0.07483 0.08252 0.08334 0.09426 0.12270 Eigenvalues --- 0.13669 0.14525 0.15255 0.15909 0.15989 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16010 Eigenvalues --- 0.16018 0.16061 0.16139 0.16689 0.16926 Eigenvalues --- 0.17939 0.19114 0.20913 0.21818 0.22085 Eigenvalues --- 0.22592 0.22824 0.23191 0.23809 0.24080 Eigenvalues --- 0.24278 0.24651 0.24733 0.24984 0.25021 Eigenvalues --- 0.25103 0.25830 0.26211 0.26911 0.27737 Eigenvalues --- 0.27957 0.28707 0.29374 0.31079 0.31499 Eigenvalues --- 0.32140 0.32706 0.34110 0.34555 0.34631 Eigenvalues --- 0.34745 0.34820 0.34868 0.34996 0.35259 Eigenvalues --- 0.35483 0.35513 0.35536 0.35621 0.35693 Eigenvalues --- 0.35732 0.35783 0.35823 0.35982 0.36167 Eigenvalues --- 0.36438 0.40080 0.42203 0.42802 0.42828 Eigenvalues --- 0.43066 0.43881 0.45025 0.45825 0.46526 Eigenvalues --- 0.46779 0.47139 0.47691 0.48068 0.48252 Eigenvalues --- 0.48773 0.49585 0.49993 0.50978 0.52083 Eigenvalues --- 0.52901 0.53440 0.55490 0.56500 0.61703 Eigenvalues --- 0.63507 0.67322 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.50469648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63904 0.36096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 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-3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.534305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756054 2.566260 2 9 0 -3.543384 -1.064397 1.751916 3 9 0 -7.013216 -1.084967 -1.384355 4 8 0 -0.862907 0.247618 -1.285226 5 7 0 -2.102868 2.038669 0.692642 6 7 0 1.537950 -1.033561 0.245859 7 7 0 -1.813332 2.731634 -0.432854 8 7 0 -3.461675 3.752066 0.709165 9 7 0 8.616654 1.011319 -1.643870 10 6 0 -1.550182 -0.226182 -0.152431 11 6 0 -0.892477 -1.580426 0.255433 12 6 0 -1.404842 0.801801 0.992790 13 6 0 -3.031914 -0.458059 -0.478804 14 6 0 -0.804406 -2.536391 -0.938022 15 6 0 0.471521 -1.408343 0.874413 16 6 0 -3.957969 -0.864484 0.476857 17 6 0 -3.518058 -0.274825 -1.772119 18 6 0 2.642584 -0.990284 1.071785 19 6 0 -5.295655 -1.082360 0.208399 20 6 0 -4.853718 -0.481089 -2.094473 21 6 0 -3.089154 2.662014 1.353801 22 6 0 2.397833 -1.348095 2.366194 23 6 0 -5.720261 -0.881228 -1.093548 24 6 0 3.937130 -0.570121 0.504536 25 6 0 -2.655620 3.746364 -0.377863 26 6 0 5.120661 -0.636169 1.247386 27 6 0 3.989604 -0.091611 -0.808310 28 6 0 6.324533 -0.230061 0.700045 29 6 0 5.189459 0.316138 -1.365572 30 6 0 6.364501 0.249912 -0.612537 31 6 0 7.610710 0.671236 -1.184029 32 1 0 -1.541912 -2.019589 1.017011 33 1 0 -0.345656 1.026702 1.126248 34 1 0 -1.811776 0.414550 1.925210 35 1 0 -0.142164 -2.124426 -1.698786 36 1 0 -1.790166 -2.697941 -1.378316 37 1 0 -0.409412 -3.502330 -0.615981 38 1 0 -1.040496 1.204239 -1.362692 39 1 0 -2.815919 0.030291 -2.537549 40 1 0 -5.977901 -1.396755 0.987560 41 1 0 -5.224073 -0.337064 -3.102020 42 1 0 -3.493215 2.294101 2.286081 43 1 0 3.083715 -1.388983 3.198408 44 1 0 -2.683394 4.505148 -1.146686 45 1 0 5.108734 -1.015424 2.262799 46 1 0 3.073011 -0.043916 -1.382752 47 1 0 7.237118 -0.285477 1.282088 48 1 0 5.221900 0.687633 -2.383310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099209 3.581364 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122459 4.784743 7 N 5.971785 4.709156 6.520015 2.792880 1.353061 8 N 7.173322 4.928724 6.355561 4.797118 2.186860 9 N 9.348713 12.794784 15.771956 9.517034 11.019205 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691351 2.938083 6.376878 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111513 6.391805 2.806186 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451994 17 C 6.257883 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223687 9.963737 4.401860 5.642484 19 C 6.516367 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972003 3.775044 6.077469 4.213069 1.341063 22 C 1.717333 5.979622 10.134283 5.148941 5.875990 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599893 11.123986 5.187707 6.582002 25 C 7.105367 5.335495 6.583573 4.034644 2.089913 26 C 4.708383 8.689282 12.424107 6.557308 7.722815 27 C 4.970610 8.015421 11.062577 4.887677 6.626399 28 C 6.081071 9.958832 13.526682 7.471865 8.727444 29 C 6.287752 9.374815 12.282863 6.053287 7.770546 30 C 6.763471 10.270552 13.466288 7.258646 8.752113 31 C 8.193882 11.663876 14.730362 8.484802 9.987260 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586451 2.073617 34 H 3.412141 2.283809 6.344821 3.351883 2.059544 35 H 4.371216 4.959769 6.956342 2.513383 5.186005 36 H 4.780918 3.942156 5.466440 3.089465 5.179008 37 H 3.808044 4.623012 7.074197 3.836099 5.939946 38 H 5.232229 4.594774 6.396430 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869905 40 H 6.911905 2.573242 2.606735 5.833754 5.187003 41 H 8.350651 5.187911 2.590514 4.760501 5.457609 42 H 5.866580 3.401082 6.105785 4.884756 2.130107 43 H 2.453444 6.790887 11.092437 6.193324 6.702858 44 H 8.044867 6.337295 7.074831 4.632486 3.131080 45 H 4.439775 8.667327 12.658919 7.060047 7.987496 46 H 4.895009 7.392172 10.139810 3.947905 5.952658 47 H 6.782488 10.818812 14.519680 8.513853 9.642844 48 H 7.109292 9.848853 12.403148 6.198732 8.058474 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640049 12.606922 0.000000 10 C 3.216684 2.982711 4.496956 10.349896 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547744 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414849 4.395578 11.798542 1.534867 14 C 3.024351 5.387506 7.022748 10.091622 2.551549 15 C 1.293372 4.906008 6.490544 8.862263 2.557185 16 C 5.503369 4.284753 4.648957 12.889424 2.569216 17 C 5.496465 3.706551 4.730307 12.203353 2.549174 18 C 1.379944 5.997650 7.738434 6.860810 4.434168 19 C 6.833882 5.204261 5.194798 14.190375 3.858991 20 C 6.829041 4.725094 5.264766 13.560282 3.840554 21 C 6.024525 2.196521 1.320054 12.195768 3.602617 22 C 2.309579 6.497136 7.942998 7.766672 4.815494 23 C 7.382333 5.362219 5.460623 14.471756 4.324852 24 C 2.457185 6.696873 8.571201 5.386515 5.537192 25 C 6.389267 1.319905 1.353287 11.668222 4.129641 26 C 3.741229 7.889586 9.654159 4.826546 6.828450 27 C 2.830044 6.464189 8.520453 4.829514 5.580100 28 C 4.874759 8.733839 10.565381 3.505536 7.920724 29 C 4.213302 7.466168 9.536888 3.508047 6.869394 30 C 5.067518 8.547993 10.515023 2.591444 7.942328 31 C 6.467559 9.675850 11.647892 1.157166 9.262370 32 H 3.324527 4.974927 6.090341 10.929920 2.141021 33 H 2.927070 2.737091 4.160666 9.380660 2.157689 34 H 4.017202 3.305957 3.916624 11.038415 2.189878 35 H 2.791848 5.289301 7.165929 9.303376 2.824368 36 H 4.060106 5.511327 6.982414 11.051291 2.769472 37 H 3.260338 6.392718 7.981139 10.143936 3.499911 38 H 3.774066 1.948027 4.079965 9.663169 1.941808 39 H 5.275918 3.568218 4.980940 11.509335 2.712315 40 H 7.561088 6.033640 5.737531 15.024123 4.719589 41 H 7.577490 5.307967 5.861071 13.982491 4.712732 42 H 6.367767 3.225841 2.147864 12.796052 4.009183 43 H 3.351606 7.358439 8.687280 7.734502 5.835515 44 H 7.101847 2.100456 2.148729 11.838290 4.965702 45 H 4.101083 8.319976 9.929484 5.628077 7.127230 46 H 2.447076 5.699327 7.841410 5.649220 4.787569 47 H 5.840712 9.693020 11.449636 3.485115 8.903820 48 H 4.842161 7.581340 9.713836 3.489397 7.188392 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427129 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857964 5.814651 20 C 4.735191 4.803306 2.435136 4.685998 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536898 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167124 6.686910 8.335223 6.594942 4.727564 27 C 5.213716 5.756925 7.038791 5.382964 4.116096 28 C 7.355705 7.803440 9.433174 7.669693 5.972981 29 C 6.573778 7.020153 8.305222 6.651776 5.500027 30 C 7.534404 7.952632 9.423998 7.698224 6.299845 31 C 8.913261 9.275547 10.725582 9.009082 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740573 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089138 2.874171 3.928329 6.399858 5.605357 43 H 4.950541 5.459985 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000551 45 H 6.353210 6.880546 8.607974 6.893752 4.856516 46 H 4.557368 5.139027 6.185366 4.630829 3.704619 47 H 8.295856 8.714892 10.420343 8.640695 6.870249 48 H 7.035102 7.438064 8.547819 6.985668 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736316 4.310494 6.802326 4.494545 4.988324 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251725 9.167431 25 C 4.866886 4.342547 7.253157 5.534444 5.064558 26 C 9.114130 9.158354 2.509402 10.477511 10.520471 27 C 8.087824 7.571491 2.481297 9.393153 8.944845 28 C 10.304473 10.148408 3.777946 11.661771 11.525001 29 C 9.405522 8.737011 3.759524 10.694428 10.101102 30 C 10.439447 9.964183 4.269390 11.764699 11.339265 31 C 11.787761 11.184379 5.703650 13.099168 12.550646 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887871 4.129997 4.747970 4.162403 5.119906 35 H 4.569600 3.850072 4.088663 5.593007 5.005583 36 H 3.391549 3.002029 5.344938 4.173274 3.848723 37 H 4.554645 4.627863 4.298094 5.514638 5.573661 38 H 4.021841 2.914374 4.930284 5.079689 4.232788 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669597 4.803018 7.064682 4.355002 5.361147 43 H 7.567513 8.338518 2.208185 8.902136 9.583408 44 H 5.752684 4.892440 7.967901 6.315094 5.520069 45 H 9.242158 9.552517 2.738803 10.605487 10.886772 46 H 7.318890 6.606596 2.665639 8.581649 7.970615 47 H 11.238933 11.180434 4.653034 12.603898 12.554989 48 H 9.739590 8.814008 4.626658 10.975828 10.147286 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046465 8.836924 0.000000 24 C 7.780528 2.537805 9.793665 0.000000 25 C 2.088642 7.682496 5.596324 7.929377 0.000000 26 C 8.848186 3.028591 11.093495 1.398905 9.072958 27 C 7.897213 3.766957 9.746093 1.398316 7.685983 28 C 9.869599 4.409652 12.195002 2.419412 9.880131 29 C 9.024054 4.948629 10.978601 2.418901 8.619007 30 C 9.952704 5.211615 12.147112 2.795073 9.676923 31 C 11.175458 6.622377 13.421368 4.229350 10.747271 32 H 4.942145 4.218150 4.817564 5.690650 6.035912 33 H 3.202000 3.834561 6.119973 4.612876 3.872318 34 H 2.647508 4.584996 5.105703 6.003151 4.137294 35 H 6.396330 4.855754 5.746914 4.889901 6.521386 36 H 6.154750 5.777783 4.339031 6.393330 6.578677 37 H 7.004299 4.627604 5.941664 5.361514 7.592478 38 H 3.701546 5.678126 5.130479 5.604611 3.168740 39 H 4.705659 7.289023 3.369156 7.430911 4.301063 40 H 4.995258 8.488576 2.159434 9.961149 6.273246 41 H 5.779852 9.434882 2.139224 9.848310 5.540070 42 H 1.080634 6.926504 5.144350 8.160129 3.147575 43 H 7.610352 1.079206 9.807584 2.942074 8.491258 44 H 3.132766 8.509974 6.183723 8.503896 1.080562 45 H 9.030792 2.733194 11.337999 2.159269 9.483297 46 H 7.265194 4.026332 8.837781 2.141366 6.942135 47 H 10.738935 5.071797 13.186821 3.402283 10.810987 48 H 9.324044 5.888747 11.129048 3.401798 8.685216 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135680 8.073651 7.512901 8.385549 33 H 5.714931 4.877255 6.800921 6.111592 6.975169 34 H 7.044298 6.433066 8.253246 7.736680 8.562638 35 H 6.212260 4.690074 7.152705 5.873124 7.011000 36 H 7.674943 6.365815 8.732603 7.602631 8.704875 37 H 6.501440 5.569680 7.601689 6.818353 7.743722 38 H 6.939703 5.223837 7.781758 6.292938 7.503830 39 H 8.818118 7.022839 9.700394 8.095759 9.382644 40 H 11.127627 10.211743 12.360976 11.540414 12.554151 41 H 11.225877 9.498063 12.158843 10.577503 11.867482 42 H 9.157741 8.441531 10.260364 9.624745 10.476414 43 H 2.919309 4.307853 4.252977 5.307683 5.288935 44 H 9.647176 8.110092 10.342890 8.920624 10.012830 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292617 3.274577 0.000000 34 H 9.925548 2.612027 1.778364 0.000000 35 H 8.257588 3.057096 4.236961 4.729414 0.000000 36 H 9.988272 2.501875 4.715126 4.538871 1.774128 37 H 9.058901 2.479464 4.852995 4.875062 1.772712 38 H 8.669451 4.038252 2.590202 3.468254 3.464098 39 H 10.533632 4.296509 4.529729 4.590444 3.534867 40 H 13.915557 4.479597 6.133071 4.638601 6.465430 41 H 13.016413 5.775432 6.598262 6.122233 5.566824 42 H 11.746169 4.901637 3.585894 2.547582 6.828769 43 H 6.629022 5.152920 4.678671 5.370251 5.910134 44 H 10.984937 6.968268 4.767687 5.189341 7.121370 45 H 4.580975 6.840427 5.934004 7.074762 6.670531 46 H 4.598004 5.564141 4.373624 5.917258 3.842623 47 H 2.671442 8.952586 7.697049 9.098688 8.168302 48 H 2.673004 8.039925 6.590117 8.252910 6.095034 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136756 4.686481 2.431166 0.000000 40 H 4.982728 6.165457 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785728 2.500557 4.291370 42 H 6.422512 7.178469 4.529588 5.371310 4.634894 43 H 6.812818 5.587283 6.673646 8.349923 9.327422 44 H 7.261956 8.341004 3.693477 4.687900 7.088106 45 H 7.980188 6.702389 7.475569 9.324001 11.166250 46 H 5.540249 4.967477 4.298748 6.001546 9.453441 47 H 9.715431 8.510008 8.816633 10.758851 13.264932 48 H 7.851191 7.238157 6.366015 8.066128 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479564 7.592987 0.000000 44 H 5.807357 4.162743 9.320953 0.000000 45 H 11.662263 9.216671 2.261772 10.139950 0.000000 46 H 8.478409 7.876673 4.774551 7.340702 4.286962 47 H 13.210009 11.081618 4.705397 11.281205 2.454514 48 H 10.520690 10.016845 6.327696 8.865458 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421217923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2265 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3172 2934. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000240 -0.000001388 -0.000000981 2 9 0.000000172 -0.000001114 -0.000000371 3 9 -0.000000035 0.000000392 0.000000022 4 8 -0.000000139 0.000000653 0.000000227 5 7 0.000000006 -0.000000509 0.000001216 6 7 0.000000029 -0.000000069 -0.000000557 7 7 -0.000000188 0.000000115 0.000001806 8 7 -0.000000201 -0.000000435 0.000002270 9 7 -0.000000179 0.000001309 -0.000000083 10 6 0.000000063 0.000000029 0.000000094 11 6 0.000000144 -0.000000198 -0.000000677 12 6 -0.000000001 -0.000000532 0.000000591 13 6 0.000000003 0.000000111 0.000000026 14 6 0.000000068 0.000000448 -0.000001273 15 6 0.000000207 -0.000000438 -0.000000795 16 6 0.000000056 -0.000000523 0.000000125 17 6 -0.000000157 0.000000794 0.000000110 18 6 0.000000041 -0.000000458 -0.000000805 19 6 0.000000101 -0.000000381 -0.000000128 20 6 -0.000000181 0.000000879 0.000000182 21 6 0.000000063 -0.000001022 0.000001747 22 6 0.000000293 -0.000001165 -0.000000843 23 6 -0.000000071 0.000000306 -0.000000040 24 6 0.000000041 -0.000000069 -0.000000582 25 6 -0.000000220 0.000000034 0.000002306 26 6 0.000000162 -0.000000410 -0.000000677 27 6 -0.000000060 0.000000616 -0.000000323 28 6 0.000000081 -0.000000043 -0.000000562 29 6 -0.000000116 0.000000966 -0.000000186 30 6 -0.000000085 0.000000640 -0.000000325 31 6 -0.000000141 0.000001014 -0.000000171 32 1 0.000000164 -0.000000634 -0.000000936 33 1 0.000000003 -0.000000652 0.000000636 34 1 0.000000129 -0.000001166 0.000000398 35 1 -0.000000034 0.000000906 -0.000001090 36 1 0.000000010 0.000000649 -0.000001283 37 1 0.000000116 0.000000309 -0.000001819 38 1 -0.000000157 0.000000686 0.000000795 39 1 -0.000000190 0.000001234 0.000000288 40 1 0.000000142 -0.000000848 -0.000000245 41 1 -0.000000226 0.000001417 0.000000284 42 1 0.000000027 -0.000001437 0.000001606 43 1 0.000000331 -0.000001598 -0.000000925 44 1 -0.000000314 0.000000481 0.000002715 45 1 0.000000217 -0.000000967 -0.000000891 46 1 -0.000000100 0.000000870 -0.000000212 47 1 0.000000103 -0.000000321 -0.000000673 48 1 -0.000000217 0.000001521 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 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 20 76 DE= -1.36D-11 DEPred=-2.53D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00233 0.00301 0.00341 0.00517 Eigenvalues --- 0.00572 0.01005 0.01169 0.01528 0.01637 Eigenvalues --- 0.01842 0.01880 0.01988 0.02108 0.02121 Eigenvalues --- 0.02173 0.02185 0.02209 0.02210 0.02227 Eigenvalues --- 0.02229 0.02237 0.02246 0.02264 0.02278 Eigenvalues --- 0.02304 0.02310 0.02343 0.02462 0.02479 Eigenvalues --- 0.02543 0.02801 0.02925 0.03547 0.03947 Eigenvalues --- 0.04901 0.04959 0.05357 0.05481 0.05596 Eigenvalues --- 0.05680 0.05895 0.06111 0.06606 0.06924 Eigenvalues --- 0.07490 0.08269 0.08333 0.09415 0.12346 Eigenvalues --- 0.13287 0.14435 0.15281 0.15888 0.15982 Eigenvalues --- 0.15991 0.15997 0.16001 0.16003 0.16010 Eigenvalues --- 0.16014 0.16056 0.16144 0.16622 0.16929 Eigenvalues --- 0.17979 0.19136 0.21002 0.21758 0.22036 Eigenvalues --- 0.22580 0.22765 0.23198 0.23806 0.24058 Eigenvalues --- 0.24295 0.24642 0.24685 0.24902 0.24989 Eigenvalues --- 0.25116 0.25826 0.26237 0.26885 0.27737 Eigenvalues --- 0.27883 0.28776 0.29392 0.31116 0.31504 Eigenvalues --- 0.32175 0.32688 0.34144 0.34545 0.34625 Eigenvalues --- 0.34724 0.34829 0.34873 0.34986 0.35277 Eigenvalues --- 0.35499 0.35518 0.35544 0.35613 0.35688 Eigenvalues --- 0.35721 0.35745 0.35823 0.35943 0.36168 Eigenvalues --- 0.36433 0.39623 0.42153 0.42572 0.42873 Eigenvalues --- 0.43031 0.43620 0.44985 0.45806 0.46458 Eigenvalues --- 0.46834 0.47091 0.47688 0.48007 0.48246 Eigenvalues --- 0.48780 0.49501 0.49980 0.50956 0.52178 Eigenvalues --- 0.52895 0.53481 0.55545 0.56471 0.61708 Eigenvalues --- 0.62970 0.67420 1.29653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.95264124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41868 0.58132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 -0.00000 0.00000 -0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 -0.00000 0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 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1.98288 0.00000 0.00000 -0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 -0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 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0.00236 D79 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 -0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D89 -3.02423 -0.00000 -0.00000 -0.00000 -0.00000 -3.02424 D90 0.11825 -0.00000 -0.00000 -0.00000 -0.00000 0.11825 D91 0.12372 -0.00000 -0.00000 -0.00000 -0.00000 0.12371 D92 -3.01698 -0.00000 -0.00000 -0.00000 -0.00001 -3.01699 D93 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.936646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756056 2.566260 2 9 0 -3.543385 -1.064401 1.751915 3 9 0 -7.013215 -1.084967 -1.384357 4 8 0 -0.862906 0.247618 -1.285224 5 7 0 -2.102868 2.038669 0.692643 6 7 0 1.537949 -1.033560 0.245859 7 7 0 -1.813327 2.731636 -0.432851 8 7 0 -3.461674 3.752066 0.709162 9 7 0 8.616652 1.011319 -1.643873 10 6 0 -1.550182 -0.226182 -0.152430 11 6 0 -0.892477 -1.580427 0.255434 12 6 0 -1.404843 0.801801 0.992792 13 6 0 -3.031914 -0.458059 -0.478804 14 6 0 -0.804406 -2.536392 -0.938020 15 6 0 0.471521 -1.408343 0.874414 16 6 0 -3.957969 -0.864485 0.476856 17 6 0 -3.518057 -0.274823 -1.772118 18 6 0 2.642584 -0.990284 1.071786 19 6 0 -5.295655 -1.082362 0.208397 20 6 0 -4.853717 -0.481086 -2.094474 21 6 0 -3.089156 2.662013 1.353799 22 6 0 2.397834 -1.348097 2.366194 23 6 0 -5.720261 -0.881228 -1.093549 24 6 0 3.937130 -0.570121 0.504535 25 6 0 -2.655615 3.746366 -0.377861 26 6 0 5.120661 -0.636165 1.247387 27 6 0 3.989603 -0.091614 -0.808311 28 6 0 6.324532 -0.230057 0.700045 29 6 0 5.189458 0.316134 -1.365574 30 6 0 6.364500 0.249912 -0.612539 31 6 0 7.610708 0.671237 -1.184032 32 1 0 -1.541913 -2.019589 1.017012 33 1 0 -0.345657 1.026700 1.126252 34 1 0 -1.811779 0.414549 1.925211 35 1 0 -0.142165 -2.124426 -1.698785 36 1 0 -1.790167 -2.697941 -1.378314 37 1 0 -0.409412 -3.502330 -0.615980 38 1 0 -1.040493 1.204240 -1.362689 39 1 0 -2.815918 0.030294 -2.537547 40 1 0 -5.977901 -1.396759 0.987557 41 1 0 -5.224072 -0.337060 -3.102020 42 1 0 -3.493221 2.294099 2.286076 43 1 0 3.083716 -1.388987 3.198407 44 1 0 -2.683386 4.505151 -1.146684 45 1 0 5.108734 -1.015416 2.262801 46 1 0 3.073011 -0.043923 -1.382754 47 1 0 7.237117 -0.285469 1.282088 48 1 0 5.221900 0.687626 -2.383313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099211 3.581367 6.179203 2.942333 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784742 7 N 5.971785 4.709161 6.520020 2.792880 1.353061 8 N 7.173325 4.928728 6.355561 4.797116 2.186860 9 N 9.348713 12.794784 15.771954 9.517032 11.019204 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111510 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257885 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223687 9.963737 4.401859 5.642484 19 C 6.516368 2.335213 2.342410 4.863025 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972007 3.775047 6.077466 4.213067 1.341063 22 C 1.717333 5.979624 10.134284 5.148941 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599893 11.123985 5.187705 6.582001 25 C 7.105368 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689282 12.424107 6.557306 7.722813 27 C 4.970610 8.015422 11.062576 4.887676 6.626400 28 C 6.081072 9.958833 13.526681 7.471863 8.727441 29 C 6.287753 9.374815 12.282861 6.053286 7.770547 30 C 6.763471 10.270553 13.466287 7.258644 8.752112 31 C 8.193882 11.663877 14.730360 8.484801 9.987259 32 H 2.772095 2.336313 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344819 3.351883 2.059544 35 H 4.371215 4.959767 6.956341 2.513384 5.186005 36 H 4.780917 3.942153 5.466439 3.089466 5.179008 37 H 3.808042 4.623009 7.074197 3.836100 5.939946 38 H 5.232228 4.594775 6.396432 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869902 40 H 6.911907 2.573242 2.606734 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760501 5.457607 42 H 5.866586 3.401082 6.105777 4.884754 2.130107 43 H 2.453444 6.790889 11.092438 6.193323 6.702860 44 H 8.044867 6.337301 7.074838 4.632485 3.131079 45 H 4.439776 8.667327 12.658920 7.060044 7.987492 46 H 4.895009 7.392173 10.139809 3.947905 5.952661 47 H 6.782489 10.818812 14.519679 8.513851 9.642841 48 H 7.109292 9.848854 12.403146 6.198731 8.058476 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936361 2.250005 0.000000 9 N 7.606619 10.640043 12.606920 0.000000 10 C 3.216683 2.982712 4.496955 10.349895 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547744 2.433840 3.607640 10.364665 1.545770 13 C 4.662617 3.414852 4.395578 11.798541 1.534867 14 C 3.024352 5.387507 7.022747 10.091621 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648959 12.889424 2.569216 17 C 5.496464 3.706554 4.730303 12.203351 2.549174 18 C 1.379944 5.997646 7.738433 6.860810 4.434168 19 C 6.833882 5.204266 5.194800 14.190374 3.858991 20 C 6.829040 4.725098 5.264764 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195769 3.602616 22 C 2.309579 6.497134 7.943000 7.766672 4.815495 23 C 7.382333 5.362224 5.460622 14.471754 4.324852 24 C 2.457185 6.696868 8.571200 5.386515 5.537192 25 C 6.389264 1.319905 1.353287 11.668216 4.129642 26 C 3.741230 7.889579 9.654156 4.826546 6.828449 27 C 2.830043 6.464187 8.520454 4.829514 5.580100 28 C 4.874759 8.733832 10.565378 3.505536 7.920723 29 C 4.213301 7.466165 9.536889 3.508047 6.869394 30 C 5.067518 8.547988 10.515022 2.591444 7.942327 31 C 6.467559 9.675844 11.647890 1.157166 9.262369 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927070 2.737090 4.160666 9.380662 2.157690 34 H 4.017203 3.305957 3.916625 11.038418 2.189877 35 H 2.791848 5.289301 7.165927 9.303375 2.824368 36 H 4.060106 5.511329 6.982413 11.051290 2.769472 37 H 3.260339 6.392718 7.981138 10.143936 3.499911 38 H 3.774062 1.948026 4.079963 9.663164 1.941808 39 H 5.275917 3.568218 4.980935 11.509332 2.712315 40 H 7.561087 6.033646 5.737534 15.024123 4.719589 41 H 7.577490 5.307970 5.861067 13.982488 4.712732 42 H 6.367769 3.225841 2.147864 12.796057 4.009181 43 H 3.351606 7.358437 8.687284 7.734502 5.835515 44 H 7.101842 2.100456 2.148729 11.838282 4.965703 45 H 4.101083 8.319968 9.929480 5.628077 7.127229 46 H 2.447075 5.699327 7.841412 5.649220 4.787570 47 H 5.840712 9.693011 11.449632 3.485115 8.903818 48 H 4.842161 7.581338 9.713838 3.489397 7.188392 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675780 4.427130 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429184 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518351 24 C 4.940433 5.536898 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167124 6.686910 8.335222 6.594943 4.727564 27 C 5.213715 5.756928 7.038790 5.382963 4.116095 28 C 7.355705 7.803440 9.433173 7.669693 5.972981 29 C 6.573777 7.020155 8.305221 6.651775 5.500027 30 C 7.534404 7.952633 9.423997 7.698223 6.299844 31 C 8.913260 9.275547 10.725580 9.009081 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772056 3.757181 39 H 3.754303 3.879388 2.126869 3.632154 4.951607 40 H 5.141136 5.074106 3.422019 5.636636 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928324 6.399856 5.605359 43 H 4.950541 5.459987 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353211 6.880544 8.607973 6.893754 4.856516 46 H 4.557367 5.139031 6.185365 4.630826 3.704618 47 H 8.295856 8.714891 10.420342 8.640696 6.870250 48 H 7.035102 7.438067 8.547818 6.985665 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310490 6.802327 4.494544 4.988320 22 C 6.648286 7.298994 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866890 4.342548 7.253154 5.534449 5.064560 26 C 9.114130 9.158352 2.509402 10.477510 10.520470 27 C 8.087824 7.571490 2.481297 9.393152 8.944843 28 C 10.304472 10.148407 3.777946 11.661771 11.524999 29 C 9.405522 8.737009 3.759524 10.694427 10.101100 30 C 10.439446 9.964182 4.269390 11.764698 11.339263 31 C 11.787760 11.184377 5.703650 13.099167 12.550644 32 H 2.731916 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887870 4.129996 4.747973 4.162402 5.119904 35 H 4.569599 3.850072 4.088663 5.593005 5.005583 36 H 3.391547 3.002031 5.344938 4.173272 3.848724 37 H 4.554643 4.627865 4.298094 5.514636 5.573662 38 H 4.021843 2.914376 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669594 4.803011 7.064686 4.354998 5.361139 43 H 7.567515 8.338519 2.208185 8.902137 9.583409 44 H 5.752690 4.892443 7.967896 6.315101 5.520073 45 H 9.242158 9.552517 2.738803 10.605488 10.886771 46 H 7.318890 6.606595 2.665639 8.581648 7.970613 47 H 11.238933 11.180432 4.653034 12.603897 12.554987 48 H 9.739590 8.814007 4.626657 10.975827 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780529 2.537805 9.793664 0.000000 25 C 2.088642 7.682495 5.596328 7.929373 0.000000 26 C 8.848186 3.028591 11.093494 1.398905 9.072952 27 C 7.897216 3.766957 9.746092 1.398316 7.685981 28 C 9.869599 4.409652 12.195001 2.419412 9.880124 29 C 9.024056 4.948629 10.978599 2.418901 8.619004 30 C 9.952705 5.211615 12.147111 2.795073 9.676917 31 C 11.175459 6.622377 13.421366 4.229350 10.747266 32 H 4.942144 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612877 3.872317 34 H 2.647508 4.585000 5.105701 6.003153 4.137294 35 H 6.396329 4.855753 5.746913 4.889901 6.521385 36 H 6.154748 5.777782 4.339030 6.393330 6.578678 37 H 7.004298 4.627603 5.941663 5.361515 7.592478 38 H 3.701544 5.678124 5.130482 5.604607 3.168739 39 H 4.705654 7.289023 3.369156 7.430910 4.301061 40 H 4.995259 8.488577 2.159434 9.961149 6.273252 41 H 5.779847 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926510 5.144343 8.160133 3.147575 43 H 7.610357 1.079206 9.807585 2.942074 8.491258 44 H 3.132766 8.509972 6.183729 8.503889 1.080562 45 H 9.030790 2.733193 11.337999 2.159269 9.483289 46 H 7.265198 4.026332 8.837779 2.141366 6.942135 47 H 10.738934 5.071797 13.186820 3.402283 10.810979 48 H 9.324047 5.888747 11.129046 3.401798 8.685215 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714930 4.877258 6.800920 6.111596 6.975171 34 H 7.044300 6.433070 8.253248 7.736684 8.562641 35 H 6.212260 4.690072 7.152705 5.873122 7.010999 36 H 7.674944 6.365814 8.732604 7.602629 8.704875 37 H 6.501442 5.569678 7.601691 6.818351 7.743722 38 H 6.939697 5.223834 7.781753 6.292935 7.503825 39 H 8.818116 7.022837 9.700392 8.095756 9.382642 40 H 11.127627 10.211743 12.360976 11.540414 12.554151 41 H 11.225876 9.498061 12.158841 10.577501 11.867480 42 H 9.157744 8.441536 10.260367 9.624750 10.476418 43 H 2.919309 4.307853 4.252977 5.307684 5.288935 44 H 9.647167 8.110088 10.342880 8.920619 10.012822 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292618 3.274575 0.000000 34 H 9.925550 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236962 4.729414 0.000000 36 H 9.988271 2.501875 4.715126 4.538870 1.774128 37 H 9.058901 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590202 3.468253 3.464098 39 H 10.533629 4.296511 4.529729 4.590442 3.534869 40 H 13.915557 4.479596 6.133071 4.638600 6.465428 41 H 13.016410 5.775433 6.598262 6.122231 5.566824 42 H 11.746173 4.901636 3.585896 2.547583 6.828767 43 H 6.629023 5.152920 4.678672 5.370256 5.910133 44 H 10.984929 6.968269 4.767686 5.189341 7.121370 45 H 4.580975 6.840428 5.934001 7.074763 6.670533 46 H 4.598004 5.564140 4.373629 5.917263 3.842619 47 H 2.671442 8.952586 7.697047 9.098690 8.168303 48 H 2.673004 8.039924 6.590122 8.252914 6.095031 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136759 4.686484 2.431167 0.000000 40 H 4.982725 6.165455 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422509 7.178468 4.529586 5.371303 4.634891 43 H 6.812817 5.587282 6.673644 8.349923 9.327424 44 H 7.261957 8.341004 3.693476 4.687900 7.088113 45 H 7.980190 6.702392 7.475563 9.323999 11.166250 46 H 5.540246 4.967474 4.298747 6.001544 9.453441 47 H 9.715432 8.510010 8.816627 10.758849 13.264932 48 H 7.851189 7.238154 6.366013 8.066126 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479565 7.592995 0.000000 44 H 5.807360 4.162743 9.320952 0.000000 45 H 11.662262 9.216673 2.261771 10.139940 0.000000 46 H 8.478407 7.876678 4.774552 7.340701 4.286962 47 H 13.210008 11.081621 4.705397 11.281194 2.454514 48 H 10.520687 10.016850 6.327697 8.865454 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421065519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2132 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2255 2096. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000193 -0.000001350 -0.000000945 2 9 0.000000171 -0.000001097 -0.000000353 3 9 -0.000000036 0.000000394 0.000000027 4 8 -0.000000122 0.000000663 0.000000249 5 7 0.000000035 -0.000000384 0.000001148 6 7 0.000000010 -0.000000157 -0.000000516 7 7 -0.000000377 -0.000000022 0.000001821 8 7 -0.000000220 -0.000000347 0.000002372 9 7 -0.000000270 0.000001287 -0.000000018 10 6 0.000000054 0.000000022 0.000000114 11 6 0.000000139 -0.000000214 -0.000000701 12 6 -0.000000005 -0.000000517 0.000000609 13 6 0.000000025 0.000000113 -0.000000011 14 6 0.000000062 0.000000467 -0.000001269 15 6 0.000000273 -0.000000414 -0.000000842 16 6 0.000000075 -0.000000519 0.000000127 17 6 -0.000000142 0.000000773 0.000000113 18 6 0.000000050 -0.000000463 -0.000000886 19 6 0.000000046 -0.000000364 -0.000000156 20 6 -0.000000185 0.000000861 0.000000178 21 6 0.000000199 -0.000001100 0.000001817 22 6 0.000000300 -0.000001133 -0.000000836 23 6 -0.000000054 0.000000312 -0.000000009 24 6 0.000000051 -0.000000082 -0.000000574 25 6 -0.000000156 -0.000000023 0.000002184 26 6 0.000000105 -0.000000488 -0.000000703 27 6 -0.000000096 0.000000663 -0.000000274 28 6 0.000000083 -0.000000164 -0.000000452 29 6 -0.000000281 0.000001037 -0.000000241 30 6 -0.000000172 0.000000612 -0.000000277 31 6 0.000000180 0.000001123 -0.000000334 32 1 0.000000172 -0.000000634 -0.000000939 33 1 -0.000000006 -0.000000655 0.000000630 34 1 0.000000141 -0.000001155 0.000000407 35 1 -0.000000038 0.000000900 -0.000001089 36 1 0.000000012 0.000000646 -0.000001282 37 1 0.000000119 0.000000311 -0.000001825 38 1 -0.000000184 0.000000667 0.000000774 39 1 -0.000000198 0.000001217 0.000000281 40 1 0.000000145 -0.000000836 -0.000000235 41 1 -0.000000217 0.000001408 0.000000279 42 1 0.000000053 -0.000001400 0.000001627 43 1 0.000000335 -0.000001582 -0.000000904 44 1 -0.000000355 0.000000496 0.000002693 45 1 0.000000235 -0.000001015 -0.000000909 46 1 -0.000000086 0.000000925 -0.000000196 47 1 0.000000147 -0.000000369 -0.000000674 48 1 -0.000000212 0.000001587 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002693 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000078 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 20 77 DE= 2.64D-11 DEPred=-2.94D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00186 0.00309 0.00335 0.00556 Eigenvalues --- 0.00670 0.00990 0.01218 0.01526 0.01624 Eigenvalues --- 0.01827 0.01859 0.01999 0.02107 0.02122 Eigenvalues --- 0.02173 0.02188 0.02206 0.02211 0.02227 Eigenvalues --- 0.02228 0.02237 0.02247 0.02263 0.02278 Eigenvalues --- 0.02303 0.02310 0.02340 0.02452 0.02483 Eigenvalues --- 0.02537 0.02806 0.02936 0.03526 0.03942 Eigenvalues --- 0.04861 0.04951 0.05239 0.05476 0.05601 Eigenvalues --- 0.05680 0.05880 0.06074 0.06591 0.06860 Eigenvalues --- 0.07479 0.08263 0.08329 0.09462 0.12255 Eigenvalues --- 0.13846 0.14532 0.15177 0.15899 0.15982 Eigenvalues --- 0.15990 0.15998 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16049 0.16144 0.16695 0.16932 Eigenvalues --- 0.17922 0.19137 0.20700 0.21768 0.22106 Eigenvalues --- 0.22566 0.22837 0.23157 0.23783 0.23997 Eigenvalues --- 0.24270 0.24637 0.24808 0.24979 0.25069 Eigenvalues --- 0.25511 0.25908 0.26213 0.26885 0.27706 Eigenvalues --- 0.28047 0.28752 0.29400 0.31066 0.31512 Eigenvalues --- 0.32152 0.32681 0.34113 0.34581 0.34637 Eigenvalues --- 0.34738 0.34828 0.34889 0.34990 0.35236 Eigenvalues --- 0.35491 0.35514 0.35529 0.35614 0.35694 Eigenvalues --- 0.35731 0.35794 0.35832 0.35966 0.36150 Eigenvalues --- 0.36407 0.39763 0.42165 0.42754 0.42900 Eigenvalues --- 0.43079 0.44026 0.45006 0.45852 0.46715 Eigenvalues --- 0.46851 0.47184 0.47739 0.48030 0.48267 Eigenvalues --- 0.48812 0.49650 0.50023 0.51050 0.52383 Eigenvalues --- 0.53106 0.53453 0.55588 0.56470 0.61726 Eigenvalues --- 0.63415 0.67522 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.36884501D-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: 0.37658 0.62342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 0.00000 -0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 -0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 -0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 -0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 0.00000 2.11071 A59 2.24875 0.00000 -0.00000 0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.111253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756048 2.566258 2 9 0 -3.543382 -1.064395 1.751916 3 9 0 -7.013216 -1.084971 -1.384352 4 8 0 -0.862908 0.247622 -1.285228 5 7 0 -2.102872 2.038670 0.692643 6 7 0 1.537951 -1.033560 0.245857 7 7 0 -1.813344 2.731633 -0.432856 8 7 0 -3.461679 3.752065 0.709173 9 7 0 8.616661 1.011309 -1.643867 10 6 0 -1.550182 -0.226180 -0.152433 11 6 0 -0.892476 -1.580424 0.255429 12 6 0 -1.404842 0.801803 0.992788 13 6 0 -3.031915 -0.458058 -0.478805 14 6 0 -0.804403 -2.536387 -0.938027 15 6 0 0.471522 -1.408340 0.874410 16 6 0 -3.957968 -0.864483 0.476857 17 6 0 -3.518059 -0.274826 -1.772119 18 6 0 2.642585 -0.990282 1.071784 19 6 0 -5.295654 -1.082361 0.208400 20 6 0 -4.853719 -0.481091 -2.094473 21 6 0 -3.089153 2.662015 1.353808 22 6 0 2.397832 -1.348090 2.366194 23 6 0 -5.720262 -0.881231 -1.093546 24 6 0 3.937132 -0.570122 0.504535 25 6 0 -2.655632 3.746363 -0.377860 26 6 0 5.120661 -0.636168 1.247388 27 6 0 3.989608 -0.091616 -0.808311 28 6 0 6.324534 -0.230062 0.700048 29 6 0 5.189464 0.316130 -1.365572 30 6 0 6.364505 0.249906 -0.612535 31 6 0 7.610715 0.671228 -1.184027 32 1 0 -1.541911 -2.019589 1.017006 33 1 0 -0.345656 1.026706 1.126245 34 1 0 -1.811773 0.414551 1.925210 35 1 0 -0.142162 -2.124419 -1.698791 36 1 0 -1.790164 -2.697937 -1.378322 37 1 0 -0.409408 -3.502326 -0.615988 38 1 0 -1.040502 1.204242 -1.362695 39 1 0 -2.815921 0.030290 -2.537550 40 1 0 -5.977899 -1.396756 0.987562 41 1 0 -5.224076 -0.337068 -3.102019 42 1 0 -3.493208 2.294103 2.286091 43 1 0 3.083713 -1.388977 3.198408 44 1 0 -2.683413 4.505145 -1.146685 45 1 0 5.108732 -1.015420 2.262803 46 1 0 3.073016 -0.043922 -1.382755 47 1 0 7.237118 -0.285476 1.282093 48 1 0 5.221908 0.687622 -2.383311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416271 0.000000 3 F 8.729053 4.677216 0.000000 4 O 4.628542 4.258001 6.293800 0.000000 5 N 5.099205 3.581360 6.179201 2.942335 0.000000 6 N 2.557395 5.299916 8.705325 3.122463 4.784747 7 N 5.971784 4.709150 6.520006 2.792880 1.353061 8 N 7.173316 4.928720 6.355563 4.797121 2.186860 9 N 9.348713 12.794785 15.771962 9.517041 11.019216 10 C 3.870981 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355928 2.390868 3.841100 12 C 3.691347 2.938082 6.376878 2.406277 1.451610 13 C 5.019695 2.367564 4.130835 2.419275 2.910165 14 C 3.908884 4.111515 6.391805 2.806185 5.027549 15 C 1.748212 4.124047 7.824824 3.030998 4.306091 16 C 5.219900 1.355589 3.584307 3.731101 3.451991 17 C 6.257881 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223685 9.963737 4.401863 5.642486 19 C 6.516362 2.335213 2.342410 4.863025 4.491012 20 C 7.393012 4.105110 2.352099 4.136722 4.656648 21 C 5.971996 3.775042 6.077474 4.213071 1.341063 22 C 1.717333 5.979619 10.134281 5.148942 5.875989 23 C 7.477727 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599892 11.123987 5.187711 6.582007 25 C 7.105364 5.335489 6.583567 4.034645 2.089913 26 C 4.708382 8.689279 12.424108 6.557312 7.722818 27 C 4.970611 8.015423 11.062582 4.887683 6.626408 28 C 6.081071 9.958831 13.526684 7.471870 8.727449 29 C 6.287753 9.374817 12.282868 6.053294 7.770557 30 C 6.763471 10.270553 13.466292 7.258652 8.752122 31 C 8.193882 11.663878 14.730368 8.484809 9.987270 32 H 2.772095 2.336316 6.047744 3.301753 4.109665 33 H 3.316579 3.871643 7.430924 2.586449 2.073617 34 H 3.412134 2.283808 6.344822 3.351883 2.059544 35 H 4.371218 4.959770 6.956343 2.513382 5.186005 36 H 4.780919 3.942159 5.466441 3.089464 5.179008 37 H 3.808048 4.623015 7.074197 3.836099 5.939947 38 H 5.232230 4.594772 6.396427 0.976045 2.459535 39 H 6.472752 4.486319 4.493435 2.330194 3.869907 40 H 6.911900 2.573242 2.606735 5.833754 5.187000 41 H 8.350649 5.187911 2.590514 4.760501 5.457610 42 H 5.866570 3.401084 6.105797 4.884759 2.130107 43 H 2.453444 6.790882 11.092434 6.193324 6.702856 44 H 8.044866 6.337288 7.074820 4.632487 3.131079 45 H 4.439775 8.667323 12.658918 7.060049 7.987496 46 H 4.895010 7.392175 10.139816 3.947912 5.952670 47 H 6.782488 10.818809 14.519681 8.513857 9.642848 48 H 7.109293 9.848857 12.403156 6.198740 8.058488 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.936366 2.250005 0.000000 9 N 7.606620 10.640068 12.606936 0.000000 10 C 3.216686 2.982708 4.496957 10.349901 0.000000 11 C 2.491210 4.462686 5.936508 10.037334 1.559778 12 C 3.547746 2.433840 3.607640 10.364669 1.545770 13 C 4.662619 3.414843 4.395580 11.798547 1.534867 14 C 3.024350 5.387503 7.022750 10.091620 2.551548 15 C 1.293372 4.906010 6.490544 8.862263 2.557185 16 C 5.503370 4.284745 4.648956 12.889428 2.569216 17 C 5.496467 3.706545 4.730311 12.203361 2.549174 18 C 1.379944 5.997657 7.738436 6.860810 4.434169 19 C 6.833883 5.204253 5.194797 14.190379 3.858991 20 C 6.829042 4.725087 5.264771 13.560289 3.840554 21 C 6.024527 2.196521 1.320054 12.195776 3.602619 22 C 2.309579 6.497139 7.942995 7.766672 4.815494 23 C 7.382334 5.362211 5.460625 14.471762 4.324852 24 C 2.457185 6.696884 8.571207 5.386515 5.537194 25 C 6.389274 1.319905 1.353287 11.668242 4.129641 26 C 3.741229 7.889596 9.654162 4.826546 6.828451 27 C 2.830044 6.464205 8.520465 4.829515 5.580104 28 C 4.874759 8.733852 10.565387 3.505536 7.920726 29 C 4.213302 7.466186 9.536902 3.508047 6.869399 30 C 5.067519 8.548010 10.515034 2.591444 7.942332 31 C 6.467560 9.675868 11.647905 1.157166 9.262374 32 H 3.324527 4.974926 6.090342 10.929921 2.141021 33 H 2.927073 2.737093 4.160665 9.380665 2.157689 34 H 4.017201 3.305956 3.916624 11.038417 2.189878 35 H 2.791847 5.289299 7.165930 9.303375 2.824368 36 H 4.060105 5.511322 6.982416 11.051290 2.769472 37 H 3.260336 6.392716 7.981140 10.143932 3.499911 38 H 3.774072 1.948027 4.079968 9.663181 1.941808 39 H 5.275920 3.568214 4.980946 11.509344 2.712315 40 H 7.561088 6.033631 5.737528 15.024126 4.719588 41 H 7.577492 5.307961 5.861078 13.982500 4.712732 42 H 6.367767 3.225841 2.147864 12.796055 4.009186 43 H 3.351606 7.358442 8.687276 7.734501 5.835514 44 H 7.101855 2.100456 2.148729 11.838316 4.965701 45 H 4.101083 8.319983 9.929483 5.628077 7.127230 46 H 2.447076 5.699345 7.841424 5.649220 4.787575 47 H 5.840712 9.693032 11.449640 3.485115 8.903821 48 H 4.842162 7.581360 9.713854 3.489398 7.188398 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092110 1.391419 3.839548 4.480425 17 C 3.565000 3.642737 1.393762 3.629641 4.919932 18 C 3.675779 4.427129 5.906567 4.279195 2.219739 19 C 4.431508 4.393604 2.446737 4.857965 5.814650 20 C 4.735190 4.803306 2.435136 4.685997 6.167029 21 C 4.902052 2.535276 3.618922 6.123395 5.429182 22 C 3.916048 4.579150 6.194217 4.752287 2.437154 23 C 5.061237 5.080181 2.790016 5.189354 6.518349 24 C 4.940433 5.536900 7.038972 5.331917 3.584672 25 C 5.646630 3.480457 4.222432 6.573718 6.157778 26 C 6.167124 6.686911 8.335224 6.594942 4.727564 27 C 5.213716 5.756931 7.038795 5.382962 4.116096 28 C 7.355705 7.803442 9.433176 7.669692 5.972981 29 C 6.573778 7.020158 8.305227 6.651774 5.500027 30 C 7.534404 7.952636 9.424002 7.698222 6.299845 31 C 8.913262 9.275551 10.725586 9.009081 7.715559 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143343 2.580823 34 H 2.759202 1.088562 2.833633 4.233314 3.104923 35 H 2.162840 4.171539 3.551872 1.089514 2.740573 36 H 2.173435 4.244858 2.714431 1.091641 3.442830 37 H 2.164816 4.701551 4.020439 1.092139 2.717002 38 H 3.224067 2.417230 2.740480 3.772054 3.757185 39 H 3.754301 3.879390 2.126869 3.632149 4.951607 40 H 5.141137 5.074105 3.422018 5.636640 6.450424 41 H 5.619711 5.714107 3.420740 5.390118 7.028474 42 H 5.089140 2.874171 3.928336 6.399862 5.605355 43 H 4.950541 5.459982 7.196486 5.791726 3.496410 44 H 6.496732 4.463948 5.020050 7.290911 7.000553 45 H 6.353210 6.880544 8.607973 6.893753 4.856516 46 H 4.557369 5.139034 6.185371 4.630825 3.704619 47 H 8.295856 8.714893 10.420345 8.640694 6.870249 48 H 7.035103 7.438071 8.547825 6.985665 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381646 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736318 4.310501 6.802325 4.494548 4.988331 22 C 6.648283 7.298993 1.365074 7.994774 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800656 1.474503 9.251726 9.167434 25 C 4.866880 4.342545 7.253163 5.534437 5.064554 26 C 9.114130 9.158356 2.509402 10.477510 10.520473 27 C 8.087827 7.571496 2.481297 9.393156 8.944850 28 C 10.304473 10.148412 3.777946 11.661772 11.525004 29 C 9.405526 8.737017 3.759524 10.694432 10.101109 30 C 10.439449 9.964189 4.269391 11.764701 11.339271 31 C 11.787764 11.184386 5.703650 13.099172 12.550653 32 H 2.731915 3.837783 4.309580 3.952572 4.797536 33 H 4.128813 4.489837 3.605661 5.458304 5.741873 34 H 2.887872 4.129999 4.747967 4.162404 5.119908 35 H 4.569602 3.850072 4.088664 5.593008 5.005583 36 H 3.391551 3.002027 5.344938 4.173276 3.848721 37 H 4.554646 4.627862 4.298093 5.514639 5.573659 38 H 4.021839 2.914371 4.930290 5.079687 4.232786 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669604 4.803029 7.064678 4.355011 5.361159 43 H 7.567510 8.338517 2.208185 8.902132 9.583406 44 H 5.752677 4.892436 7.967909 6.315084 5.520062 45 H 9.242156 9.552518 2.738803 10.605485 10.886772 46 H 7.318895 6.606602 2.665639 8.581654 7.970621 47 H 11.238933 11.180437 4.653034 12.603898 12.554992 48 H 9.739596 8.814016 4.626658 10.975834 10.147295 21 22 23 24 25 21 C 0.000000 22 C 6.871162 0.000000 23 C 5.046470 8.836922 0.000000 24 C 7.780530 2.537805 9.793667 0.000000 25 C 2.088642 7.682498 5.596319 7.929388 0.000000 26 C 8.848185 3.028591 11.093495 1.398905 9.072968 27 C 7.897221 3.766957 9.746098 1.398316 7.685999 28 C 9.869601 4.409651 12.195004 2.419412 9.880143 29 C 9.024063 4.948629 10.978606 2.418901 8.619026 30 C 9.952710 5.211614 12.147116 2.795073 9.676939 31 C 11.175465 6.622377 13.421373 4.229351 10.747290 32 H 4.942146 4.218150 4.817562 5.690650 6.035911 33 H 3.201999 3.834561 6.119973 4.612879 3.872319 34 H 2.647507 4.584991 5.105704 6.003150 4.137294 35 H 6.396332 4.855755 5.746915 4.889901 6.521385 36 H 6.154753 5.777784 4.339031 6.393330 6.578674 37 H 7.004300 4.627606 5.941663 5.361512 7.592477 38 H 3.701548 5.678129 5.130477 5.604619 3.168741 39 H 4.705667 7.289023 3.369156 7.430915 4.301064 40 H 4.995259 8.488572 2.159434 9.961149 6.273238 41 H 5.779860 9.434882 2.139224 9.848313 5.540067 42 H 1.080634 6.926495 5.144362 8.160127 3.147575 43 H 7.610345 1.079206 9.807581 2.942074 8.491259 44 H 3.132766 8.509978 6.183714 8.503909 1.080562 45 H 9.030787 2.733193 11.337998 2.159269 9.483302 46 H 7.265205 4.026332 8.837786 2.141366 6.942153 47 H 10.738935 5.071797 13.186822 3.402283 10.810998 48 H 9.324056 5.888747 11.129055 3.401798 8.685238 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385549 33 H 5.714932 4.877260 6.800923 6.111598 6.975173 34 H 7.044295 6.433068 8.253245 7.736683 8.562639 35 H 6.212260 4.690072 7.152705 5.873122 7.010998 36 H 7.674943 6.365814 8.732603 7.602629 8.704874 37 H 6.501439 5.569675 7.601687 6.818347 7.743718 38 H 6.939710 5.223849 7.781767 6.292951 7.503841 39 H 8.818121 7.022845 9.700399 8.095766 9.382651 40 H 11.127626 10.211746 12.360975 11.540417 12.554153 41 H 11.225880 9.498069 12.158847 10.577511 11.867488 42 H 9.157736 8.441535 10.260360 9.624750 10.476415 43 H 2.919308 4.307853 4.252977 5.307683 5.288934 44 H 9.647189 8.110112 10.342907 8.920647 10.012851 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292621 3.274579 0.000000 34 H 9.925549 2.612029 1.778364 0.000000 35 H 8.257587 3.057096 4.236959 4.729413 0.000000 36 H 9.988271 2.501875 4.715126 4.538873 1.774128 37 H 9.058897 2.479464 4.852995 4.875063 1.772712 38 H 8.669463 4.038252 2.590203 3.468255 3.464096 39 H 10.533640 4.296507 4.529729 4.590446 3.534866 40 H 13.915560 4.479596 6.133071 4.638601 6.465432 41 H 13.016421 5.775429 6.598262 6.122235 5.566823 42 H 11.746171 4.901639 3.585892 2.547582 6.828772 43 H 6.629022 5.152920 4.678670 5.370245 5.910136 44 H 10.984962 6.968266 4.767689 5.189341 7.121369 45 H 4.580975 6.840426 5.934003 7.074757 6.670532 46 H 4.598005 5.564141 4.373631 5.917262 3.842619 47 H 2.671442 8.952585 7.697050 9.098685 8.168302 48 H 2.673005 8.039926 6.590124 8.252914 6.095031 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807040 0.000000 39 H 3.136752 4.686478 2.431165 0.000000 40 H 4.982731 6.165459 6.055311 4.945805 0.000000 41 H 4.509611 6.275367 4.785726 2.500557 4.291371 42 H 6.422518 7.178472 4.529592 5.371320 4.634901 43 H 6.812819 5.587286 6.673649 8.349923 9.327418 44 H 7.261952 8.341003 3.693477 4.687898 7.088095 45 H 7.980189 6.702389 7.475575 9.324003 11.166246 46 H 5.540246 4.967471 4.298761 6.001553 9.453446 47 H 9.715431 8.510006 8.816641 10.758856 13.264931 48 H 7.851189 7.238150 6.366030 8.066137 11.880366 41 42 43 44 45 41 H 0.000000 42 H 6.241049 0.000000 43 H 10.479563 7.592976 0.000000 44 H 5.807351 4.162743 9.320957 0.000000 45 H 11.662264 9.216662 2.261771 10.139959 0.000000 46 H 8.478416 7.876680 4.774552 7.340723 4.286962 47 H 13.210013 11.081612 4.705396 11.281221 2.454514 48 H 10.520699 10.016853 6.327696 8.865485 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420313801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2270 2110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000373 -0.000001377 -0.000000959 2 9 0.000000177 -0.000001158 -0.000000198 3 9 -0.000000054 0.000000394 0.000000021 4 8 -0.000000106 0.000000635 0.000000236 5 7 -0.000000155 -0.000000545 0.000001470 6 7 0.000000281 0.000000035 -0.000000846 7 7 0.000000009 0.000000236 0.000001476 8 7 -0.000000118 -0.000000752 0.000002385 9 7 -0.000000059 0.000001369 -0.000000153 10 6 -0.000000070 0.000000015 -0.000000070 11 6 0.000000018 -0.000000190 -0.000000713 12 6 0.000000043 -0.000000696 0.000000597 13 6 -0.000000098 0.000000101 0.000000006 14 6 0.000000062 0.000000435 -0.000001296 15 6 -0.000000067 -0.000000548 -0.000000590 16 6 0.000000002 -0.000000429 -0.000000293 17 6 -0.000000087 0.000000756 0.000000305 18 6 0.000000127 -0.000000480 -0.000000594 19 6 0.000000220 -0.000000392 -0.000000007 20 6 -0.000000094 0.000000910 0.000000194 21 6 -0.000000185 -0.000000796 0.000001787 22 6 0.000000228 -0.000001192 -0.000000839 23 6 -0.000000088 0.000000299 -0.000000041 24 6 0.000000088 -0.000000059 -0.000000552 25 6 -0.000000278 0.000000172 0.000002385 26 6 0.000000161 -0.000000462 -0.000000657 27 6 -0.000000042 0.000000640 -0.000000326 28 6 0.000000089 -0.000000066 -0.000000576 29 6 -0.000000034 0.000001016 -0.000000179 30 6 0.000000004 0.000000687 -0.000000403 31 6 -0.000000445 0.000000894 -0.000000012 32 1 0.000000208 -0.000000626 -0.000000931 33 1 0.000000084 -0.000000627 0.000000657 34 1 0.000000134 -0.000001152 0.000000410 35 1 -0.000000032 0.000000909 -0.000001095 36 1 0.000000061 0.000000669 -0.000001247 37 1 0.000000113 0.000000311 -0.000001794 38 1 -0.000000165 0.000000677 0.000000810 39 1 -0.000000212 0.000001231 0.000000308 40 1 0.000000114 -0.000000854 -0.000000248 41 1 -0.000000256 0.000001421 0.000000259 42 1 0.000000105 -0.000001417 0.000001463 43 1 0.000000270 -0.000001591 -0.000001003 44 1 -0.000000272 0.000000467 0.000002696 45 1 0.000000226 -0.000000969 -0.000000960 46 1 -0.000000130 0.000000900 -0.000000225 47 1 0.000000092 -0.000000346 -0.000000690 48 1 -0.000000240 0.000001546 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 RMS 0.000000744 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 0.000000048 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 20 78 DE= -6.82D-12 DEPred=-1.11D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00228 0.00296 0.00341 0.00527 Eigenvalues --- 0.00578 0.01014 0.01181 0.01526 0.01622 Eigenvalues --- 0.01838 0.01873 0.01983 0.02106 0.02121 Eigenvalues --- 0.02173 0.02185 0.02206 0.02210 0.02226 Eigenvalues --- 0.02228 0.02237 0.02247 0.02264 0.02278 Eigenvalues --- 0.02304 0.02310 0.02341 0.02445 0.02479 Eigenvalues --- 0.02539 0.02797 0.02925 0.03521 0.03943 Eigenvalues --- 0.04877 0.04958 0.05259 0.05480 0.05601 Eigenvalues --- 0.05678 0.05895 0.06072 0.06608 0.06926 Eigenvalues --- 0.07465 0.08276 0.08335 0.09409 0.12342 Eigenvalues --- 0.13551 0.14430 0.15289 0.15958 0.15976 Eigenvalues --- 0.15992 0.15998 0.16001 0.16003 0.16010 Eigenvalues --- 0.16017 0.16059 0.16146 0.16676 0.16960 Eigenvalues --- 0.17926 0.19097 0.20838 0.21754 0.22051 Eigenvalues --- 0.22615 0.22794 0.23207 0.23812 0.24090 Eigenvalues --- 0.24254 0.24612 0.24807 0.24915 0.24988 Eigenvalues --- 0.25191 0.25831 0.26227 0.26878 0.27800 Eigenvalues --- 0.27939 0.28758 0.29377 0.31107 0.31494 Eigenvalues --- 0.32166 0.32769 0.34075 0.34557 0.34626 Eigenvalues --- 0.34735 0.34818 0.34896 0.34992 0.35291 Eigenvalues --- 0.35508 0.35516 0.35556 0.35622 0.35689 Eigenvalues --- 0.35741 0.35763 0.35824 0.35990 0.36170 Eigenvalues --- 0.36441 0.39881 0.42189 0.42711 0.42863 Eigenvalues --- 0.43047 0.43738 0.45013 0.45795 0.46526 Eigenvalues --- 0.46822 0.47093 0.47680 0.48035 0.48234 Eigenvalues --- 0.48769 0.49562 0.49942 0.50853 0.52212 Eigenvalues --- 0.52903 0.53465 0.55552 0.56470 0.61681 Eigenvalues --- 0.63302 0.67463 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.92157958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13441707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 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-3.13509 D102 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.082711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756057 2.566268 2 9 0 -3.543388 -1.064399 1.751917 3 9 0 -7.013214 -1.084965 -1.384359 4 8 0 -0.862903 0.247609 -1.285222 5 7 0 -2.102863 2.038670 0.692635 6 7 0 1.537948 -1.033562 0.245865 7 7 0 -1.813307 2.731637 -0.432855 8 7 0 -3.461671 3.752066 0.709135 9 7 0 8.616641 1.011338 -1.643878 10 6 0 -1.550181 -0.226187 -0.152427 11 6 0 -0.892478 -1.580430 0.255445 12 6 0 -1.404844 0.801801 0.992791 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804409 -2.536402 -0.938005 15 6 0 0.471521 -1.408345 0.874422 16 6 0 -3.957970 -0.864485 0.476858 17 6 0 -3.518054 -0.274827 -1.772117 18 6 0 2.642584 -0.990286 1.071789 19 6 0 -5.295656 -1.082361 0.208397 20 6 0 -4.853714 -0.481089 -2.094474 21 6 0 -3.089161 2.662013 1.353777 22 6 0 2.397836 -1.348098 2.366199 23 6 0 -5.720260 -0.881228 -1.093550 24 6 0 3.937128 -0.570120 0.504537 25 6 0 -2.655596 3.746367 -0.377877 26 6 0 5.120666 -0.636201 1.247371 27 6 0 3.989591 -0.091574 -0.808296 28 6 0 6.324536 -0.230088 0.700028 29 6 0 5.189443 0.316179 -1.365560 30 6 0 6.364493 0.249922 -0.612540 31 6 0 7.610699 0.671251 -1.184035 32 1 0 -1.541914 -2.019587 1.017025 33 1 0 -0.345657 1.026698 1.126256 34 1 0 -1.811784 0.414553 1.925210 35 1 0 -0.142167 -2.124442 -1.698771 36 1 0 -1.790170 -2.697952 -1.378298 37 1 0 -0.409417 -3.502339 -0.615958 38 1 0 -1.040482 1.204232 -1.362687 39 1 0 -2.815913 0.030288 -2.537546 40 1 0 -5.977904 -1.396755 0.987556 41 1 0 -5.224068 -0.337063 -3.102021 42 1 0 -3.493239 2.294099 2.286048 43 1 0 3.083721 -1.388983 3.198410 44 1 0 -2.683356 4.505152 -1.146700 45 1 0 5.108747 -1.015487 2.262773 46 1 0 3.072992 -0.043856 -1.382727 47 1 0 7.237127 -0.285529 1.282059 48 1 0 5.221877 0.687703 -2.383288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.729065 4.677215 0.000000 4 O 4.628544 4.258002 6.293799 0.000000 5 N 5.099217 3.581372 6.179203 2.942332 0.000000 6 N 2.557395 5.299917 8.705322 3.122452 4.784737 7 N 5.971785 4.709172 6.520034 2.792882 1.353061 8 N 7.173334 4.928733 6.355552 4.797111 2.186860 9 N 9.348713 12.794781 15.771943 9.517020 11.019186 10 C 3.870988 2.881320 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355930 2.390869 3.841100 12 C 3.691360 2.938086 6.376876 2.406277 1.451609 13 C 5.019705 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111506 6.391804 2.806189 5.027549 15 C 1.748212 4.124050 7.824827 3.030995 4.306090 16 C 5.219912 1.355589 3.584306 3.731101 3.451999 17 C 6.257889 3.611494 3.608715 2.749515 3.664702 18 C 2.536378 6.223690 9.963737 4.401854 5.642481 19 C 6.516375 2.335213 2.342410 4.863025 4.491018 20 C 7.393022 4.105110 2.352099 4.136721 4.656645 21 C 5.972019 3.775048 6.077452 4.213062 1.341063 22 C 1.717333 5.979630 10.134288 5.148939 5.875994 23 C 7.477739 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599894 11.123982 5.187698 6.581995 25 C 7.105372 5.335510 6.583586 4.034641 2.089913 26 C 4.708383 8.689290 12.424107 6.557305 7.722826 27 C 4.970609 8.015414 11.062567 4.887658 6.626366 28 C 6.081072 9.958839 13.526679 7.471860 8.727449 29 C 6.287751 9.374807 12.282850 6.053268 7.770513 30 C 6.763470 10.270551 13.466279 7.258634 8.752098 31 C 8.193881 11.663874 14.730351 8.484789 9.987242 32 H 2.772096 2.336311 6.047751 3.301753 4.109665 33 H 3.316583 3.871643 7.430923 2.586454 2.073616 34 H 3.412156 2.283809 6.344815 3.351883 2.059544 35 H 4.371212 4.959763 6.956339 2.513386 5.186006 36 H 4.780915 3.942146 5.466439 3.089468 5.179008 37 H 3.808037 4.623004 7.074197 3.836101 5.939946 38 H 5.232226 4.594778 6.396438 0.976045 2.459530 39 H 6.472757 4.486318 4.493436 2.330191 3.869897 40 H 6.911915 2.573242 2.606734 5.833754 5.187009 41 H 8.350658 5.187911 2.590514 4.760500 5.457604 42 H 5.866603 3.401076 6.105750 4.884748 2.130107 43 H 2.453444 6.790896 11.092443 6.193321 6.702863 44 H 8.044869 6.337313 7.074854 4.632484 3.131079 45 H 4.439777 8.667342 12.658923 7.060049 7.987523 46 H 4.895007 7.392157 10.139796 3.947876 5.952606 47 H 6.782490 10.818822 14.519680 8.513851 9.642859 48 H 7.109291 9.848840 12.403131 6.198708 8.058426 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606618 10.640010 12.606898 0.000000 10 C 3.216680 2.982716 4.496952 10.349887 0.000000 11 C 2.491210 4.462690 5.936505 10.037332 1.559778 12 C 3.547742 2.433840 3.607639 10.364655 1.545770 13 C 4.662615 3.414863 4.395573 11.798532 1.534867 14 C 3.024353 5.387511 7.022744 10.091625 2.551549 15 C 1.293372 4.906002 6.490543 8.862262 2.557185 16 C 5.503368 4.284770 4.648958 12.889417 2.569216 17 C 5.496461 3.706563 4.730292 12.203339 2.549174 18 C 1.379944 5.997635 7.738433 6.860809 4.434166 19 C 6.833881 5.204281 5.194797 14.190366 3.858991 20 C 6.829038 4.725109 5.264751 13.560267 3.840554 21 C 6.024523 2.196521 1.320053 12.195756 3.602611 22 C 2.309579 6.497128 7.943007 7.766671 4.815496 23 C 7.382331 5.362237 5.460614 14.471744 4.324852 24 C 2.457184 6.696850 8.571194 5.386514 5.537188 25 C 6.389255 1.319905 1.353287 11.668182 4.129643 26 C 3.741228 7.889580 9.654175 4.826546 6.828452 27 C 2.830044 6.464139 8.520414 4.829514 5.580086 28 C 4.874757 8.733826 10.565390 3.505536 7.920723 29 C 4.213302 7.466116 9.536847 3.508046 6.869381 30 C 5.067518 8.547959 10.515005 2.591443 7.942321 31 C 6.467558 9.675812 11.647870 1.157166 9.262361 32 H 3.324527 4.974931 6.090340 10.929920 2.141022 33 H 2.927068 2.737086 4.160668 9.380654 2.157690 34 H 4.017206 3.305957 3.916625 11.038414 2.189877 35 H 2.791848 5.289305 7.165924 9.303377 2.824368 36 H 4.060107 5.511336 6.982408 11.051292 2.769472 37 H 3.260343 6.392722 7.981135 10.143945 3.499912 38 H 3.774051 1.948027 4.079958 9.663141 1.941808 39 H 5.275913 3.568224 4.980920 11.509317 2.712314 40 H 7.561087 6.033660 5.737535 15.024117 4.719589 41 H 7.577487 5.307980 5.861052 13.982474 4.712732 42 H 6.367771 3.225841 2.147864 12.796054 4.009174 43 H 3.351606 7.358429 8.687291 7.734501 5.835517 44 H 7.101830 2.100456 2.148729 11.838237 4.965705 45 H 4.101080 8.319987 9.929522 5.628078 7.127237 46 H 2.447078 5.699257 7.841347 5.649219 4.787547 47 H 5.840710 9.693017 11.449659 3.485115 8.903823 48 H 4.842162 7.581271 9.713774 3.489397 7.188373 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839543 4.480428 17 C 3.565004 3.642733 1.393762 3.629646 4.919933 18 C 3.675779 4.427130 5.906565 4.279194 2.219739 19 C 4.431508 4.393604 2.446737 4.857960 5.814652 20 C 4.735194 4.803303 2.435136 4.686001 6.167031 21 C 4.902047 2.535276 3.618907 6.123387 5.429185 22 C 3.916048 4.579158 6.194221 4.752284 2.437154 23 C 5.061239 5.080179 2.790016 5.189353 6.518352 24 C 4.940432 5.536896 7.038966 5.331919 3.584671 25 C 5.646631 3.480457 4.222442 6.573721 6.157772 26 C 6.167122 6.686923 8.335224 6.594934 4.727563 27 C 5.213716 5.756905 7.038778 5.382977 4.116096 28 C 7.355703 7.803448 9.433173 7.669686 5.972980 29 C 6.573778 7.020133 8.305209 6.651788 5.500027 30 C 7.534403 7.952626 9.423990 7.698226 6.299844 31 C 8.913259 9.275539 10.725572 9.009085 7.715558 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143344 2.580821 34 H 2.759202 1.088562 2.833628 4.233313 3.104931 35 H 2.162840 4.171541 3.551871 1.089514 2.740571 36 H 2.173435 4.244856 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224065 2.417227 2.740488 3.772058 3.757175 39 H 3.754305 3.879385 2.126868 3.632159 4.951607 40 H 5.141136 5.074106 3.422019 5.636633 6.450427 41 H 5.619716 5.714103 3.420740 5.390125 7.028476 42 H 5.089133 2.874172 3.928308 6.399848 5.605363 43 H 4.950541 5.459991 7.196491 5.791722 3.496410 44 H 6.496734 4.463947 5.020066 7.290917 7.000545 45 H 6.353207 6.880571 8.607980 6.893734 4.856514 46 H 4.557370 5.138991 6.185347 4.630853 3.704619 47 H 8.295854 8.714908 10.420345 8.640683 6.870248 48 H 7.035103 7.438034 8.547801 6.985686 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822987 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736309 4.310475 6.802331 4.494536 4.988303 22 C 6.648291 7.298995 1.365074 7.994783 8.557704 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800647 1.474503 9.251724 9.167425 25 C 4.866899 4.342550 7.253145 5.534459 5.064564 26 C 9.114135 9.158351 2.509402 10.477514 10.520469 27 C 8.087814 7.571477 2.481296 9.393143 8.944832 28 C 10.304474 10.148403 3.777946 11.661772 11.524995 29 C 9.405511 8.736995 3.759523 10.694417 10.101087 30 C 10.439442 9.964172 4.269390 11.764693 11.339254 31 C 11.787755 11.184366 5.703649 13.099161 12.550633 32 H 2.731917 3.837790 4.309580 3.952576 4.797544 33 H 4.128813 4.489837 3.605659 5.458304 5.741872 34 H 2.887868 4.129992 4.747978 4.162398 5.119900 35 H 4.569596 3.850074 4.088661 5.593003 5.005584 36 H 3.391543 3.002034 5.344937 4.173269 3.848727 37 H 4.554640 4.627868 4.298095 5.514634 5.573665 38 H 4.021847 2.914381 4.930269 5.079697 4.232796 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669578 4.802989 7.064696 4.354976 5.361113 43 H 7.567520 8.338520 2.208185 8.902143 9.583411 44 H 5.752702 4.892450 7.967883 6.315116 5.520083 45 H 9.242168 9.552519 2.738803 10.605496 10.886773 46 H 7.318874 6.606577 2.665639 8.581633 7.970598 47 H 11.238939 11.180431 4.653034 12.603902 12.554986 48 H 9.739575 8.813988 4.626657 10.975812 10.147267 21 22 23 24 25 21 C 0.000000 22 C 6.871181 0.000000 23 C 5.046449 8.836929 0.000000 24 C 7.780529 2.537805 9.793662 0.000000 25 C 2.088642 7.682493 5.596336 7.929358 0.000000 26 C 8.848209 3.028593 11.093495 1.398904 9.072959 27 C 7.897185 3.766955 9.746082 1.398316 7.685932 28 C 9.869616 4.409653 12.194999 2.419412 9.880123 29 C 9.024025 4.948627 10.978588 2.418901 8.618952 30 C 9.952697 5.211614 12.147104 2.795073 9.676890 31 C 11.175448 6.622376 13.421358 4.229350 10.747234 32 H 4.942141 4.218151 4.817568 5.690650 6.035914 33 H 3.202005 3.834563 6.119973 4.612875 3.872315 34 H 2.647509 4.585010 5.105697 6.003156 4.137295 35 H 6.396325 4.855750 5.746912 4.889900 6.521386 36 H 6.154741 5.777781 4.339029 6.393330 6.578681 37 H 7.004293 4.627601 5.941664 5.361518 7.592479 38 H 3.701539 5.678117 5.130487 5.604591 3.168737 39 H 4.705638 7.289022 3.369156 7.430903 4.301059 40 H 4.995253 8.488583 2.159433 9.961149 6.273264 41 H 5.779829 9.434885 2.139223 9.848304 5.540073 42 H 1.080634 6.926528 5.144318 8.160140 3.147575 43 H 7.610369 1.079206 9.807590 2.942074 8.491255 44 H 3.132766 8.509965 6.183744 8.503868 1.080562 45 H 9.030835 2.733197 11.338004 2.159268 9.483317 46 H 7.265143 4.026329 8.837765 2.141366 6.942062 47 H 10.738965 5.071799 13.186821 3.402283 10.810991 48 H 9.323996 5.888745 11.129031 3.401798 8.685141 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135681 8.073650 7.512902 8.385549 33 H 5.714945 4.877233 6.800931 6.111573 6.975164 34 H 7.044318 6.433053 8.253262 7.736668 8.562640 35 H 6.212248 4.690087 7.152695 5.873136 7.011000 36 H 7.674934 6.365826 8.732596 7.602641 8.704876 37 H 6.501429 5.569702 7.601682 6.818374 7.743729 38 H 6.939693 5.223800 7.781745 6.292902 7.503805 39 H 8.818112 7.022822 9.700386 8.095740 9.382630 40 H 11.127633 10.211735 12.360979 11.540405 12.554148 41 H 11.225873 9.498050 12.158835 10.577487 11.867469 42 H 9.157777 8.441513 10.260394 9.624728 10.476419 43 H 2.919312 4.307850 4.252979 5.307681 5.288934 44 H 9.647168 8.110032 10.342873 8.920558 10.012786 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292611 3.274571 0.000000 34 H 9.925547 2.612024 1.778364 0.000000 35 H 8.257589 3.057096 4.236964 4.729414 0.000000 36 H 9.988273 2.501876 4.715127 4.538868 1.774128 37 H 9.058909 2.479463 4.852994 4.875061 1.772712 38 H 8.669424 4.038252 2.590200 3.468251 3.464100 39 H 10.533616 4.296515 4.529728 4.590438 3.534873 40 H 13.915552 4.479598 6.133071 4.638597 6.465424 41 H 13.016398 5.775439 6.598262 6.122227 5.566826 42 H 11.746172 4.901630 3.585902 2.547584 6.828761 43 H 6.629021 5.152921 4.678673 5.370266 5.910130 44 H 10.984888 6.968272 4.767683 5.189341 7.121372 45 H 4.580975 6.840424 5.934031 7.074795 6.670511 46 H 4.598004 5.564142 4.373584 5.917231 3.842651 47 H 2.671442 8.952584 7.697067 9.098712 8.168288 48 H 2.673004 8.039926 6.590087 8.252888 6.095054 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973577 4.807043 0.000000 39 H 3.136766 4.686489 2.431171 0.000000 40 H 4.982720 6.165451 6.055321 4.945805 0.000000 41 H 4.509620 6.275376 4.785736 2.500558 4.291370 42 H 6.422495 7.178460 4.529580 5.371282 4.634872 43 H 6.812816 5.587280 6.673636 8.349922 9.327431 44 H 7.261964 8.341007 3.693475 4.687902 7.088131 45 H 7.980172 6.702363 7.475569 9.323998 11.166261 46 H 5.540269 4.967516 4.298696 6.001525 9.453427 47 H 9.715419 8.509993 8.816625 10.758844 13.264939 48 H 7.851207 7.238189 6.365969 8.066105 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.240999 0.000000 43 H 10.479567 7.593017 0.000000 44 H 5.807369 4.162743 9.320944 0.000000 45 H 11.662262 9.216728 2.261780 10.139962 0.000000 46 H 8.478393 7.876632 4.774547 7.340621 4.286961 47 H 13.210004 11.081662 4.705401 11.281200 2.454515 48 H 10.520669 10.016809 6.327693 8.865370 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424232217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2279 1875. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3341 3008. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000179 -0.000001365 -0.000000916 2 9 0.000000236 -0.000001127 -0.000000213 3 9 -0.000000005 0.000000396 0.000000020 4 8 -0.000000125 0.000000611 0.000000289 5 7 -0.000000126 -0.000000337 0.000001305 6 7 -0.000000105 -0.000000104 -0.000000437 7 7 -0.000000251 0.000000173 0.000001532 8 7 -0.000000096 -0.000000636 0.000002604 9 7 -0.000000169 0.000001311 -0.000000062 10 6 0.000000139 -0.000000087 0.000000041 11 6 0.000000158 -0.000000211 -0.000000818 12 6 0.000000111 -0.000000781 0.000000695 13 6 0.000000225 0.000000167 0.000000073 14 6 0.000000030 0.000000534 -0.000001219 15 6 0.000000355 -0.000000383 -0.000000876 16 6 0.000000037 -0.000000555 0.000000146 17 6 -0.000000255 0.000000810 -0.000000069 18 6 0.000000158 -0.000000449 -0.000000972 19 6 -0.000000165 -0.000000390 -0.000000281 20 6 -0.000000226 0.000000856 0.000000193 21 6 -0.000000145 -0.000000716 0.000001810 22 6 0.000000225 -0.000001150 -0.000000881 23 6 0.000000024 0.000000330 0.000000006 24 6 0.000000062 -0.000000108 -0.000000583 25 6 -0.000000074 -0.000000098 0.000002129 26 6 0.000000021 -0.000000397 -0.000000699 27 6 -0.000000037 0.000000590 -0.000000281 28 6 0.000000095 -0.000000033 -0.000000600 29 6 -0.000000169 0.000000965 -0.000000230 30 6 -0.000000087 0.000000648 -0.000000317 31 6 -0.000000118 0.000001011 -0.000000201 32 1 0.000000114 -0.000000642 -0.000000929 33 1 0.000000017 -0.000000613 0.000000619 34 1 0.000000097 -0.000001141 0.000000489 35 1 -0.000000037 0.000000887 -0.000001095 36 1 -0.000000017 0.000000634 -0.000001301 37 1 0.000000135 0.000000317 -0.000001849 38 1 -0.000000207 0.000000713 0.000000767 39 1 -0.000000214 0.000001225 0.000000257 40 1 0.000000185 -0.000000836 -0.000000230 41 1 -0.000000171 0.000001414 0.000000322 42 1 0.000000116 -0.000001435 0.000001567 43 1 0.000000381 -0.000001601 -0.000000836 44 1 -0.000000368 0.000000490 0.000002697 45 1 0.000000232 -0.000000941 -0.000000848 46 1 -0.000000063 0.000000872 -0.000000214 47 1 0.000000118 -0.000000315 -0.000000628 48 1 -0.000000222 0.000001497 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000741 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 0.000000080 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 20 79 DE= -3.05D-11 DEPred=-1.08D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00243 0.00340 0.00409 0.00523 Eigenvalues --- 0.00590 0.01000 0.01169 0.01529 0.01643 Eigenvalues --- 0.01840 0.01935 0.01981 0.02107 0.02121 Eigenvalues --- 0.02174 0.02186 0.02208 0.02212 0.02228 Eigenvalues --- 0.02229 0.02237 0.02249 0.02266 0.02278 Eigenvalues --- 0.02304 0.02310 0.02342 0.02462 0.02494 Eigenvalues --- 0.02540 0.02798 0.02933 0.03575 0.03967 Eigenvalues --- 0.04911 0.04957 0.05397 0.05474 0.05596 Eigenvalues --- 0.05668 0.05882 0.06102 0.06608 0.06907 Eigenvalues --- 0.07485 0.08307 0.08339 0.09452 0.12289 Eigenvalues --- 0.13634 0.14564 0.15189 0.15838 0.15984 Eigenvalues --- 0.15991 0.15997 0.16001 0.16002 0.16011 Eigenvalues --- 0.16014 0.16053 0.16151 0.16652 0.16900 Eigenvalues --- 0.18042 0.19242 0.20766 0.21895 0.22103 Eigenvalues --- 0.22640 0.22756 0.23222 0.23846 0.24002 Eigenvalues --- 0.24343 0.24637 0.24690 0.24917 0.25026 Eigenvalues --- 0.25163 0.25824 0.26247 0.26869 0.27738 Eigenvalues --- 0.27796 0.28750 0.29352 0.31159 0.31525 Eigenvalues --- 0.32205 0.32681 0.34103 0.34529 0.34640 Eigenvalues --- 0.34710 0.34840 0.34928 0.34979 0.35284 Eigenvalues --- 0.35503 0.35506 0.35541 0.35618 0.35670 Eigenvalues --- 0.35731 0.35744 0.35823 0.35989 0.36175 Eigenvalues --- 0.36503 0.39704 0.42133 0.42584 0.42873 Eigenvalues --- 0.43245 0.43602 0.45053 0.45882 0.46362 Eigenvalues --- 0.46884 0.47097 0.47664 0.48042 0.48284 Eigenvalues --- 0.48767 0.49503 0.49907 0.50827 0.52028 Eigenvalues --- 0.52748 0.53590 0.55653 0.56470 0.61708 Eigenvalues --- 0.62856 0.67266 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.27420931D-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= 1.27383563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30365 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71040 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00001 -0.00001 1.90347 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00001 0.00001 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07313 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21043 A48 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21046 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00001 0.00001 3.13134 D5 -2.80330 0.00000 0.00000 -0.00003 -0.00003 -2.80333 D6 -0.72203 -0.00000 0.00000 -0.00003 -0.00003 -0.72206 D7 1.39998 -0.00000 0.00000 -0.00003 -0.00003 1.39995 D8 3.11147 -0.00000 0.00000 -0.00001 -0.00001 3.11146 D9 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98772 0.00000 0.00000 0.00000 0.00000 -0.98772 D11 1.09960 0.00000 0.00000 -0.00000 -0.00000 1.09959 D12 -3.12182 0.00000 0.00000 -0.00000 -0.00000 -3.12183 D13 2.11494 0.00000 0.00000 -0.00001 -0.00001 2.11493 D14 -2.08093 0.00000 0.00000 -0.00001 -0.00001 -2.08095 D15 -0.01917 0.00000 0.00000 -0.00002 -0.00002 -0.01918 D16 -0.00586 -0.00000 0.00000 -0.00000 -0.00000 -0.00586 D17 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D18 -3.11187 -0.00000 0.00000 0.00001 0.00001 -3.11186 D19 0.03484 0.00000 0.00000 0.00001 0.00001 0.03485 D20 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D21 -3.12217 -0.00000 0.00000 -0.00000 -0.00000 -3.12217 D22 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00246 D23 -3.13353 0.00000 0.00000 -0.00001 -0.00001 -3.13354 D24 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D25 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D28 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 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0.00002 0.00002 1.14711 D48 -3.08592 0.00000 0.00000 0.00001 0.00001 -3.08592 D49 0.06223 0.00000 0.00000 0.00001 0.00001 0.06224 D50 1.13955 -0.00000 0.00000 0.00001 0.00001 1.13956 D51 -1.99549 -0.00000 0.00000 0.00001 0.00001 -1.99547 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 D54 1.12322 -0.00000 0.00000 -0.00002 -0.00002 1.12320 D55 -0.97877 -0.00000 0.00000 -0.00002 -0.00002 -0.97878 D56 -3.06949 -0.00000 0.00000 -0.00002 -0.00002 -3.06951 D57 -1.07202 0.00000 0.00000 -0.00001 -0.00001 -1.07203 D58 3.10919 0.00000 0.00000 -0.00002 -0.00002 3.10917 D59 1.01847 0.00000 0.00000 -0.00002 -0.00002 1.01845 D60 -3.11947 -0.00000 0.00000 -0.00002 -0.00002 -3.11948 D61 1.06173 -0.00000 0.00000 -0.00002 -0.00002 1.06172 D62 -1.02899 -0.00000 0.00000 -0.00002 -0.00002 -1.02901 D63 1.94740 -0.00000 0.00000 -0.00006 -0.00006 1.94734 D64 -1.22154 -0.00000 0.00000 -0.00006 -0.00006 -1.22160 D65 -2.15747 -0.00000 0.00000 -0.00006 -0.00006 -2.15753 D66 0.95678 -0.00000 0.00000 -0.00006 -0.00006 0.95672 D67 -0.09107 -0.00000 0.00000 -0.00006 -0.00006 -0.09113 D68 3.02318 0.00000 0.00000 -0.00006 -0.00006 3.02312 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D70 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D74 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00589 D75 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D76 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00001 -0.00001 -3.13308 D87 3.13786 0.00000 0.00000 0.00001 0.00001 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02420 -0.00000 0.00000 -0.00008 -0.00008 -3.02429 D90 0.11828 -0.00000 0.00000 -0.00008 -0.00008 0.11820 D91 0.12375 -0.00000 0.00000 -0.00010 -0.00010 0.12365 D92 -3.01695 -0.00000 0.00000 -0.00009 -0.00009 -3.01705 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00562 0.00000 0.00000 -0.00001 -0.00001 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 -0.00000 0.00000 0.00001 0.00001 -0.00395 D107 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00464 D108 3.13851 -0.00000 0.00000 0.00001 0.00001 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00282 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-6.746595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.755959 2.566277 2 9 0 -3.543397 -1.064423 1.751896 3 9 0 -7.013187 -1.085005 -1.384423 4 8 0 -0.862901 0.247684 -1.285186 5 7 0 -2.102924 2.038673 0.692701 6 7 0 1.537966 -1.033550 0.245856 7 7 0 -1.813391 2.731670 -0.432777 8 7 0 -3.461786 3.752024 0.709234 9 7 0 8.616704 1.011163 -1.643931 10 6 0 -1.550184 -0.226150 -0.152412 11 6 0 -0.892464 -1.580394 0.255430 12 6 0 -1.404871 0.801816 0.992829 13 6 0 -3.031908 -0.458043 -0.478808 14 6 0 -0.804380 -2.536336 -0.938041 15 6 0 0.471531 -1.408302 0.874414 16 6 0 -3.957969 -0.864497 0.476833 17 6 0 -3.518037 -0.274799 -1.772127 18 6 0 2.642597 -0.990252 1.071788 19 6 0 -5.295649 -1.082392 0.208355 20 6 0 -4.853689 -0.481081 -2.094502 21 6 0 -3.089244 2.661971 1.353854 22 6 0 2.397834 -1.348020 2.366206 23 6 0 -5.720240 -0.881249 -1.093593 24 6 0 3.937150 -0.570125 0.504527 25 6 0 -2.655711 3.746371 -0.377780 26 6 0 5.120666 -0.636094 1.247406 27 6 0 3.989645 -0.091728 -0.808359 28 6 0 6.324545 -0.230025 0.700051 29 6 0 5.189507 0.315981 -1.365634 30 6 0 6.364536 0.249831 -0.612572 31 6 0 7.610753 0.671114 -1.184079 32 1 0 -1.541895 -2.019578 1.017000 33 1 0 -0.345690 1.026737 1.126292 34 1 0 -1.811798 0.414543 1.925244 35 1 0 -0.142156 -2.124340 -1.698804 36 1 0 -1.790140 -2.697904 -1.378330 37 1 0 -0.409357 -3.502270 -0.616024 38 1 0 -1.040515 1.204302 -1.362643 39 1 0 -2.815894 0.030341 -2.537544 40 1 0 -5.977898 -1.396808 0.987504 41 1 0 -5.224032 -0.337048 -3.102051 42 1 0 -3.493311 2.294024 2.286117 43 1 0 3.083712 -1.388891 3.198424 44 1 0 -2.683499 4.505172 -1.146586 45 1 0 5.108725 -1.015254 2.262855 46 1 0 3.073062 -0.044090 -1.382822 47 1 0 7.237119 -0.285379 1.282118 48 1 0 5.221965 0.687387 -2.383404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729057 4.677217 0.000000 4 O 4.628508 4.257999 6.293800 0.000000 5 N 5.099156 3.581349 6.179198 2.942335 0.000000 6 N 2.557395 5.299940 8.705324 3.122470 4.784799 7 N 5.971733 4.709144 6.520009 2.792886 1.353060 8 N 7.173267 4.928688 6.355525 4.797115 2.186859 9 N 9.348718 12.794833 15.771960 9.517064 11.019348 10 C 3.870956 2.881317 5.665675 1.407144 2.479750 11 C 2.835722 3.087569 6.355924 2.390867 3.841103 12 C 3.691301 2.938081 6.376882 2.406273 1.451610 13 C 5.019683 2.367563 4.130835 2.419274 2.910161 14 C 3.908911 4.111509 6.391784 2.806190 5.027548 15 C 1.748215 4.124061 7.824824 3.030985 4.306097 16 C 5.219898 1.355590 3.584307 3.731099 3.451983 17 C 6.257868 3.611494 3.608715 2.749517 3.664707 18 C 2.536380 6.223711 9.963740 4.401856 5.642523 19 C 6.516367 2.335215 2.342410 4.863026 4.491006 20 C 7.393004 4.105110 2.352099 4.136723 4.656647 21 C 5.971950 3.775011 6.077443 4.213065 1.341064 22 C 1.717333 5.979635 10.134284 5.148916 5.875979 23 C 7.477727 3.587340 1.340824 4.990485 4.980138 24 C 3.983457 7.599924 11.123988 5.187714 6.582076 25 C 7.105314 5.335470 6.583549 4.034645 2.089913 26 C 4.708385 8.689302 12.424107 6.557299 7.722845 27 C 4.970612 8.015470 11.062583 4.887716 6.626551 28 C 6.081074 9.958860 13.526682 7.471865 8.727501 29 C 6.287755 9.374866 12.282868 6.053328 7.770711 30 C 6.763475 10.270595 13.466292 7.258669 8.752233 31 C 8.193887 11.663924 14.730367 8.484830 9.987394 32 H 2.772101 2.336323 6.047751 3.301753 4.109663 33 H 3.316529 3.871649 7.430926 2.586437 2.073617 34 H 3.412087 2.283818 6.344839 3.351882 2.059543 35 H 4.371249 4.959758 6.956301 2.513375 5.185999 36 H 4.780939 3.942142 5.466415 3.089488 5.179012 37 H 3.808092 4.623024 7.074191 3.836097 5.939948 38 H 5.232192 4.594767 6.396421 0.976045 2.459538 39 H 6.472735 4.486319 4.493435 2.330196 3.869910 40 H 6.911908 2.573241 2.606738 5.833752 5.186990 41 H 8.350639 5.187910 2.590513 4.760501 5.457610 42 H 5.866527 3.401039 6.105753 4.884748 2.130107 43 H 2.453443 6.790899 11.092439 6.193295 6.702838 44 H 8.044817 6.337272 7.074803 4.632493 3.131080 45 H 4.439779 8.667336 12.658919 7.060023 7.987473 46 H 4.895011 7.392230 10.139818 3.947970 5.952858 47 H 6.782490 10.818832 14.519678 8.513844 9.642875 48 H 7.109295 9.848914 12.403156 6.198792 8.058684 6 7 8 9 10 6 N 0.000000 7 N 5.086159 0.000000 8 N 6.936423 2.250004 0.000000 9 N 7.606620 10.640202 12.607126 0.000000 10 C 3.216704 2.982714 4.496947 10.349936 0.000000 11 C 2.491209 4.462693 5.936501 10.037331 1.559778 12 C 3.547792 2.433840 3.607639 10.364762 1.545771 13 C 4.662628 3.414845 4.395555 11.798569 1.534866 14 C 3.024329 5.387511 7.022734 10.091573 2.551547 15 C 1.293370 4.906014 6.490549 8.862263 2.557183 16 C 5.503383 4.284742 4.648922 12.889458 2.569214 17 C 5.496465 3.706553 4.730288 12.203363 2.549174 18 C 1.379945 5.997686 7.738483 6.860812 4.434178 19 C 6.833892 5.204252 5.194758 14.190401 3.858990 20 C 6.829037 4.725094 5.264742 13.560283 3.840552 21 C 6.024584 2.196522 1.320052 12.195946 3.602608 22 C 2.309578 6.497121 7.942994 7.766677 4.815483 23 C 7.382336 5.362214 5.460588 14.471767 4.324852 24 C 2.457185 6.696947 8.571297 5.386517 5.537213 25 C 6.389327 1.319905 1.353288 11.668412 4.129638 26 C 3.741232 7.889613 9.654206 4.826547 6.828455 27 C 2.830040 6.464353 8.520642 4.829516 5.580147 28 C 4.874760 8.733896 10.565467 3.505537 7.920737 29 C 4.213298 7.466348 9.537103 3.508049 6.869443 30 C 5.067519 8.548119 10.515186 2.591445 7.942362 31 C 6.467561 9.675993 11.648080 1.157166 9.262408 32 H 3.324524 4.974929 6.090328 10.929916 2.141022 33 H 2.927133 2.737085 4.160671 9.380771 2.157688 34 H 4.017242 3.305955 3.916622 11.038506 2.189882 35 H 2.791834 5.289299 7.165909 9.303333 2.824358 36 H 4.060092 5.511341 6.982399 11.051250 2.769480 37 H 3.260289 6.392722 7.981129 10.143838 3.499912 38 H 3.774098 1.948035 4.079965 9.663245 1.941807 39 H 5.275914 3.568225 4.980930 11.509337 2.712316 40 H 7.561098 6.033626 5.737484 15.024153 4.719586 41 H 7.577481 5.307969 5.861051 13.982481 4.712730 42 H 6.367822 3.225841 2.147864 12.796228 4.009170 43 H 3.351605 7.358414 8.687268 7.734511 5.835500 44 H 7.101908 2.100458 2.148728 11.838498 4.965702 45 H 4.101089 8.319949 9.929468 5.628078 7.127220 46 H 2.447068 5.699548 7.841646 5.649221 4.787636 47 H 5.840714 9.693048 11.449690 3.485116 8.903824 48 H 4.842157 7.581574 9.714111 3.489398 7.188455 11 12 13 14 15 11 C 0.000000 12 C 2.545828 0.000000 13 C 2.525074 2.529863 0.000000 14 C 1.531652 3.902833 3.080922 0.000000 15 C 1.507727 2.901642 3.874053 2.487047 0.000000 16 C 3.155764 3.092112 1.391417 3.839536 4.480431 17 C 3.564996 3.642739 1.393763 3.629625 4.919925 18 C 3.675781 4.427159 5.906573 4.279187 2.219741 19 C 4.431508 4.393608 2.446738 4.857949 5.814655 20 C 4.735184 4.803309 2.435135 4.685976 6.167022 21 C 4.902045 2.535277 3.618898 6.123380 5.429190 22 C 3.916049 4.579140 6.194212 4.752297 2.437155 23 C 5.061234 5.080184 2.790017 5.189334 6.518349 24 C 4.940431 5.536953 7.038983 5.331894 3.584671 25 C 5.646630 3.480457 4.222420 6.573715 6.157783 26 C 6.167127 6.686930 8.335226 6.594943 4.727567 27 C 5.213708 5.757039 7.038820 5.382898 4.116092 28 C 7.355706 7.803480 9.433182 7.669680 5.972982 29 C 6.573770 7.020271 8.305254 6.651708 5.500023 30 C 7.534401 7.952716 9.424020 7.698183 6.299845 31 C 8.913259 9.275640 10.725607 9.009036 7.715560 32 H 1.092993 2.824823 2.626019 2.152477 2.108998 33 H 2.802587 1.090994 3.463623 4.143351 2.580834 34 H 2.759208 1.088562 2.833644 4.233318 3.104931 35 H 2.162839 4.171538 3.551846 1.089514 2.740579 36 H 2.173435 4.244863 2.714425 1.091642 3.442831 37 H 2.164817 4.701554 4.020439 1.092139 2.716997 38 H 3.224068 2.417230 2.740474 3.772057 3.757181 39 H 3.754298 3.879393 2.126870 3.632138 4.951596 40 H 5.141135 5.074105 3.422018 5.636624 6.450431 41 H 5.619704 5.714109 3.420739 5.390096 7.028464 42 H 5.089127 2.874171 3.928304 6.399837 5.605363 43 H 4.950542 5.459966 7.196480 5.791739 3.496411 44 H 6.496736 4.463949 5.020042 7.290913 7.000559 45 H 6.353220 6.880526 8.607967 6.893782 4.856523 46 H 4.557356 5.139179 6.185407 4.630731 3.704611 47 H 8.295859 8.714911 10.420345 8.640696 6.870252 48 H 7.035092 7.438212 8.547860 6.985578 6.129593 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.628518 6.822986 0.000000 19 C 1.381647 2.781082 7.985597 0.000000 20 C 2.749743 1.389404 8.153462 2.420754 0.000000 21 C 3.736285 4.310480 6.802375 4.494513 4.988306 22 C 6.648289 7.298982 1.365074 7.994784 8.557691 23 C 2.360534 2.382832 8.639317 1.384126 1.383063 24 C 7.900653 7.800653 1.474503 9.251741 9.167427 25 C 4.866862 4.342536 7.253201 5.534418 5.064542 26 C 9.114141 9.158346 2.509402 10.477520 10.520463 27 C 8.087858 7.571502 2.481296 9.393178 8.944848 28 C 10.304488 10.148403 3.777946 11.661784 11.524993 29 C 9.405558 8.737023 3.759523 10.694455 10.101106 30 C 10.439475 9.964189 4.269392 11.764721 11.339265 31 C 11.787793 11.184387 5.703652 13.099194 12.550647 32 H 2.731923 3.837789 4.309581 3.952581 4.797541 33 H 4.128816 4.489834 3.605700 5.458308 5.741871 34 H 2.887886 4.130012 4.747997 4.162420 5.119922 35 H 4.569577 3.850033 4.088665 5.592978 5.005539 36 H 3.391532 3.002023 5.344933 4.173253 3.848706 37 H 4.554649 4.627855 4.298066 5.514641 5.573650 38 H 4.021832 2.914366 4.930298 5.079682 4.232779 39 H 3.345376 1.082579 6.622990 3.863589 2.147195 40 H 2.150408 3.863339 8.630488 1.082310 3.406048 41 H 3.832693 2.164023 8.929248 3.394032 1.083077 42 H 3.669560 4.803000 7.064731 4.354963 5.361125 43 H 7.567517 8.338505 2.208184 8.902143 9.583398 44 H 5.752661 4.892431 7.967946 6.315067 5.520053 45 H 9.242160 9.552506 2.738805 10.605492 10.886762 46 H 7.318932 6.606615 2.665639 8.581680 7.970622 47 H 11.238943 11.180425 4.653033 12.603907 12.554979 48 H 9.739634 8.814028 4.626658 10.975861 10.147294 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046439 8.836924 0.000000 24 C 7.780618 2.537806 9.793670 0.000000 25 C 2.088643 7.682487 5.596302 7.929465 0.000000 26 C 8.848231 3.028592 11.093495 1.398904 9.072997 27 C 7.897385 3.766960 9.746105 1.398316 7.686167 28 C 9.869677 4.409654 12.195003 2.419412 9.880205 29 C 9.024245 4.948632 10.978613 2.418901 8.619216 30 C 9.952850 5.211619 12.147121 2.795075 9.677076 31 C 11.175623 6.622383 13.421379 4.229353 10.747447 32 H 4.942132 4.218153 4.817569 5.690648 6.035907 33 H 3.202010 3.834551 6.119975 4.612946 3.872317 34 H 2.647507 4.584984 5.105720 6.003200 4.137293 35 H 6.396314 4.855773 5.746876 4.889886 6.521374 36 H 6.154735 5.777791 4.339009 6.393313 6.578677 37 H 7.004291 4.627614 5.941659 5.361458 7.592475 38 H 3.701547 5.678108 5.130471 5.604647 3.168743 39 H 4.705653 7.289005 3.369157 7.430905 4.301060 40 H 4.995220 8.488586 2.159434 9.961167 6.273214 41 H 5.779838 9.434869 2.139224 9.848299 5.540058 42 H 1.080634 6.926506 5.144319 8.160218 3.147576 43 H 7.610343 1.079206 9.807583 2.942076 8.491239 44 H 3.132765 8.509966 6.183700 8.503988 1.080562 45 H 9.030779 2.733192 11.337997 2.159269 9.483274 46 H 7.265409 4.026335 8.837796 2.141366 6.942373 47 H 10.738985 5.071798 13.186820 3.402282 10.811030 48 H 9.324284 5.888751 11.129065 3.401798 8.685488 26 27 28 29 30 26 C 0.000000 27 C 2.408674 0.000000 28 C 1.383406 2.783197 0.000000 29 C 2.781935 1.384360 2.419398 0.000000 30 C 2.406573 2.407303 1.398156 1.397201 0.000000 31 C 3.717721 3.719613 2.452821 2.453878 1.434279 32 H 6.808586 6.135672 8.073651 7.512892 8.385546 33 H 5.714956 4.877393 6.800968 6.111732 6.975268 34 H 7.044314 6.433166 8.253281 7.736786 8.562715 35 H 6.212272 4.690008 7.152703 5.873057 7.010965 36 H 7.674946 6.365762 8.732595 7.602574 8.704842 37 H 6.501422 5.569560 7.601650 6.818228 7.743636 38 H 6.939710 5.223929 7.781781 6.293036 7.503893 39 H 8.818104 7.022843 9.700383 8.095764 9.382643 40 H 11.127639 10.211770 12.360992 11.540443 12.554176 41 H 11.225863 9.498055 12.158827 10.577495 11.867471 42 H 9.157789 8.441695 10.260444 9.624929 10.476558 43 H 2.919308 4.307859 4.252980 5.307691 5.288942 44 H 9.647218 8.110286 10.342970 8.920848 10.012994 45 H 1.083994 3.396703 2.130061 3.865830 3.383132 46 H 3.385447 1.082775 3.865886 2.146925 3.393152 47 H 2.145595 3.866999 1.083816 3.400726 2.153532 48 H 3.865830 2.146253 3.400739 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790585 0.000000 33 H 8.292724 3.274582 0.000000 34 H 9.925633 2.612030 1.778364 0.000000 35 H 8.257548 3.057097 4.236966 4.729415 0.000000 36 H 9.988234 2.501871 4.715137 4.538876 1.774129 37 H 9.058807 2.479473 4.853002 4.875070 1.772710 38 H 8.669523 4.038253 2.590195 3.468256 3.464089 39 H 10.533633 4.296513 4.529724 4.590457 3.534828 40 H 13.915585 4.479602 6.133074 4.638614 6.465404 41 H 13.016402 5.775433 6.598259 6.122249 5.566775 42 H 11.746333 4.901616 3.585907 2.547580 6.828747 43 H 6.629032 5.152923 4.678653 5.370231 5.910157 44 H 10.985128 6.968266 4.767687 5.189340 7.121363 45 H 4.580976 6.840436 5.933982 7.074739 6.670574 46 H 4.598006 5.564128 4.373806 5.917390 3.842513 47 H 2.671444 8.952587 7.697072 9.098703 8.168315 48 H 2.673005 8.039914 6.590288 8.253043 6.094939 36 37 38 39 40 36 H 0.000000 37 H 1.770503 0.000000 38 H 3.973587 4.807039 0.000000 39 H 3.136761 4.686470 2.431161 0.000000 40 H 4.982704 6.165462 6.055304 4.945805 0.000000 41 H 4.509598 6.275354 4.785720 2.500555 4.291371 42 H 6.422484 7.178455 4.529586 5.371299 4.634847 43 H 6.812828 5.587299 6.673623 8.349904 9.327433 44 H 7.261962 8.341004 3.693484 4.687900 7.088073 45 H 7.980218 6.702419 7.475548 9.323984 11.166257 46 H 5.540170 4.967316 4.298884 6.001560 9.453473 47 H 9.715434 8.509990 8.816640 10.758836 13.264944 48 H 7.851114 7.238000 6.366146 8.066141 11.880396 41 42 43 44 45 41 H 0.000000 42 H 6.241017 0.000000 43 H 10.479551 7.592983 0.000000 44 H 5.807344 4.162742 9.320935 0.000000 45 H 11.662249 9.216663 2.261762 10.139928 0.000000 46 H 8.478405 7.876873 4.774559 7.340953 4.286962 47 H 13.209993 11.081672 4.705397 11.281252 2.454512 48 H 10.520684 10.017072 6.327706 8.865752 4.949700 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748665 0.0628838 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8411216771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000002 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2829 2483. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000401 -0.000001445 -0.000001604 2 9 -0.000000040 -0.000000927 -0.000001007 3 9 -0.000000128 0.000000342 0.000000093 4 8 -0.000000069 0.000000636 -0.000000537 5 7 -0.000000360 -0.000001156 0.000001672 6 7 0.000001553 0.000000790 -0.000001727 7 7 0.000000197 0.000000158 0.000001072 8 7 -0.000000760 0.000000395 0.000001618 9 7 0.000000647 0.000001600 -0.000000518 10 6 -0.000000039 0.000000046 0.000000385 11 6 -0.000000244 0.000000100 0.000000107 12 6 -0.000000107 -0.000000443 0.000000771 13 6 -0.000000057 0.000000301 -0.000000769 14 6 0.000000460 0.000000020 -0.000001671 15 6 -0.000000580 -0.000001236 0.000000785 16 6 -0.000000868 -0.000000954 0.000001152 17 6 0.000000040 0.000000803 0.000000547 18 6 -0.000000958 -0.000001112 -0.000001230 19 6 0.000001451 -0.000000305 0.000000909 20 6 -0.000000510 0.000000890 0.000000312 21 6 0.000001113 -0.000001967 0.000002106 22 6 0.000000426 -0.000000948 -0.000000266 23 6 -0.000000025 0.000000561 -0.000001119 24 6 -0.000000053 0.000000227 -0.000000605 25 6 -0.000000843 0.000000479 0.000003071 26 6 0.000000749 -0.000000747 -0.000000094 27 6 -0.000000145 0.000000822 -0.000000694 28 6 0.000000520 -0.000000231 0.000000181 29 6 0.000000001 0.000001140 -0.000000466 30 6 0.000000168 0.000000895 -0.000000994 31 6 -0.000001807 0.000000434 0.000000752 32 1 0.000000415 -0.000000381 -0.000001265 33 1 -0.000000163 -0.000000608 0.000000841 34 1 0.000000155 -0.000001396 0.000000174 35 1 -0.000000083 0.000000904 -0.000001155 36 1 0.000000131 0.000000775 -0.000001163 37 1 -0.000000095 0.000000455 -0.000001620 38 1 -0.000000022 0.000000768 0.000000957 39 1 -0.000000162 0.000001142 0.000000300 40 1 -0.000000069 -0.000000924 -0.000000331 41 1 -0.000000362 0.000001421 0.000000154 42 1 0.000000058 -0.000001279 0.000001513 43 1 0.000000203 -0.000001558 -0.000001010 44 1 -0.000000044 0.000000318 0.000002508 45 1 0.000000204 -0.000000859 -0.000001260 46 1 0.000000062 0.000000892 -0.000000153 47 1 0.000000007 -0.000000364 -0.000000741 48 1 -0.000000368 0.000001527 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001516 RMS 0.000000252 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= 7.82D-11 DEPred=-6.75D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00289 0.00292 0.00360 0.00534 Eigenvalues --- 0.00575 0.01000 0.01194 0.01519 0.01635 Eigenvalues --- 0.01840 0.01901 0.01981 0.02106 0.02121 Eigenvalues --- 0.02173 0.02185 0.02201 0.02210 0.02228 Eigenvalues --- 0.02228 0.02238 0.02247 0.02264 0.02279 Eigenvalues --- 0.02303 0.02311 0.02343 0.02464 0.02478 Eigenvalues --- 0.02541 0.02793 0.02923 0.03537 0.03957 Eigenvalues --- 0.04880 0.04950 0.05291 0.05476 0.05602 Eigenvalues --- 0.05683 0.05908 0.06083 0.06580 0.06882 Eigenvalues --- 0.07480 0.08269 0.08337 0.09442 0.12391 Eigenvalues --- 0.13990 0.14520 0.14980 0.15958 0.15992 Eigenvalues --- 0.15996 0.16000 0.16002 0.16010 0.16010 Eigenvalues --- 0.16032 0.16073 0.16147 0.16654 0.16963 Eigenvalues --- 0.17904 0.19118 0.20847 0.21922 0.22179 Eigenvalues --- 0.22537 0.22877 0.23164 0.23809 0.24142 Eigenvalues --- 0.24291 0.24619 0.24748 0.24990 0.25014 Eigenvalues --- 0.25169 0.25827 0.26217 0.26887 0.27732 Eigenvalues --- 0.27907 0.28832 0.29442 0.31107 0.31510 Eigenvalues --- 0.32179 0.32710 0.34184 0.34559 0.34635 Eigenvalues --- 0.34736 0.34792 0.34837 0.34996 0.35243 Eigenvalues --- 0.35493 0.35512 0.35548 0.35630 0.35680 Eigenvalues --- 0.35728 0.35768 0.35825 0.36024 0.36187 Eigenvalues --- 0.36461 0.40390 0.42203 0.42685 0.42905 Eigenvalues --- 0.43117 0.43937 0.45076 0.45825 0.46537 Eigenvalues --- 0.46833 0.47129 0.47744 0.48075 0.48255 Eigenvalues --- 0.48666 0.49403 0.50065 0.50918 0.51977 Eigenvalues --- 0.52966 0.53383 0.55498 0.56496 0.61691 Eigenvalues --- 0.63828 0.67168 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.07853430D-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: 0.52835 0.47165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30365 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 0.00000 -0.00000 2.74315 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90347 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90869 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00001 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11085 0.00000 -0.00000 0.00000 -0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07313 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21043 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 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0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00195 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.946411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756041 2.566256 2 9 0 -3.543383 -1.064407 1.751911 3 9 0 -7.013215 -1.084972 -1.384359 4 8 0 -0.862909 0.247630 -1.285225 5 7 0 -2.102876 2.038668 0.692653 6 7 0 1.537953 -1.033559 0.245854 7 7 0 -1.813350 2.731636 -0.432844 8 7 0 -3.461683 3.752064 0.709191 9 7 0 8.616666 1.011289 -1.643873 10 6 0 -1.550183 -0.226178 -0.152433 11 6 0 -0.892475 -1.580422 0.255425 12 6 0 -1.404846 0.801801 0.992793 13 6 0 -3.031915 -0.458056 -0.478806 14 6 0 -0.804400 -2.536381 -0.938035 15 6 0 0.471522 -1.408338 0.874407 16 6 0 -3.957968 -0.864489 0.476853 17 6 0 -3.518059 -0.274819 -1.772120 18 6 0 2.642585 -0.990279 1.071783 19 6 0 -5.295654 -1.082368 0.208394 20 6 0 -4.853719 -0.481084 -2.094475 21 6 0 -3.089156 2.662011 1.353821 22 6 0 2.397830 -1.348083 2.366193 23 6 0 -5.720261 -0.881230 -1.093551 24 6 0 3.937133 -0.570121 0.504534 25 6 0 -2.655637 3.746366 -0.377843 26 6 0 5.120657 -0.636136 1.247399 27 6 0 3.989616 -0.091649 -0.808325 28 6 0 6.324531 -0.230035 0.700057 29 6 0 5.189473 0.316092 -1.365587 30 6 0 6.364509 0.249898 -0.612539 31 6 0 7.610720 0.671214 -1.184032 32 1 0 -1.541910 -2.019591 1.017000 33 1 0 -0.345660 1.026704 1.126252 34 1 0 -1.811778 0.414544 1.925213 35 1 0 -0.142160 -2.124410 -1.698797 36 1 0 -1.790160 -2.697931 -1.378330 37 1 0 -0.409404 -3.502320 -0.615999 38 1 0 -1.040505 1.204250 -1.362688 39 1 0 -2.815921 0.030303 -2.537549 40 1 0 -5.977899 -1.396768 0.987554 41 1 0 -5.224075 -0.337055 -3.102021 42 1 0 -3.493210 2.294096 2.286103 43 1 0 3.083710 -1.388969 3.198408 44 1 0 -2.683418 4.505151 -1.146665 45 1 0 5.108723 -1.015358 2.262824 46 1 0 3.073028 -0.043979 -1.382777 47 1 0 7.237111 -0.285425 1.282111 48 1 0 5.221922 0.687556 -2.383336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416268 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628538 4.258001 6.293800 0.000000 5 N 5.099196 3.581363 6.179201 2.942335 0.000000 6 N 2.557395 5.299918 8.705326 3.122464 4.784751 7 N 5.971776 4.709152 6.520005 2.792880 1.353061 8 N 7.173306 4.928726 6.355568 4.797122 2.186860 9 N 9.348714 12.794790 15.771964 9.517045 11.019231 10 C 3.870977 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841101 12 C 3.691340 2.938083 6.376877 2.406277 1.451610 13 C 5.019693 2.367564 4.130835 2.419275 2.910165 14 C 3.908887 4.111513 6.391805 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219897 1.355589 3.584306 3.731101 3.451993 17 C 6.257879 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223686 9.963738 4.401862 5.642487 19 C 6.516361 2.335213 2.342410 4.863026 4.491013 20 C 7.393011 4.105111 2.352099 4.136722 4.656647 21 C 5.971986 3.775048 6.077478 4.213072 1.341063 22 C 1.717333 5.979617 10.134280 5.148939 5.875983 23 C 7.477726 3.587340 1.340824 4.990484 4.980141 24 C 3.983456 7.599894 11.123988 5.187712 6.582012 25 C 7.105356 5.335492 6.583569 4.034646 2.089913 26 C 4.708382 8.689277 12.424107 6.557308 7.722807 27 C 4.970611 8.015431 11.062585 4.887693 6.626435 28 C 6.081071 9.958830 13.526684 7.471867 8.727443 29 C 6.287753 9.374825 12.282872 6.053303 7.770585 30 C 6.763471 10.270557 13.466294 7.258656 8.752133 31 C 8.193882 11.663882 14.730369 8.484813 9.987283 32 H 2.772095 2.336314 6.047745 3.301752 4.109665 33 H 3.316569 3.871643 7.430923 2.586450 2.073617 34 H 3.412127 2.283809 6.344821 3.351883 2.059544 35 H 4.371221 4.959769 6.956343 2.513383 5.186006 36 H 4.780922 3.942156 5.466441 3.089464 5.179008 37 H 3.808054 4.623012 7.074197 3.836099 5.939947 38 H 5.232225 4.594772 6.396427 0.976045 2.459535 39 H 6.472751 4.486319 4.493435 2.330194 3.869905 40 H 6.911899 2.573242 2.606734 5.833754 5.187002 41 H 8.350648 5.187911 2.590514 4.760501 5.457608 42 H 5.866560 3.401091 6.105802 4.884761 2.130107 43 H 2.453443 6.790880 11.092433 6.193321 6.702849 44 H 8.044857 6.337291 7.074822 4.632488 3.131080 45 H 4.439775 8.667316 12.658917 7.060041 7.987470 46 H 4.895011 7.392188 10.139821 3.947931 5.952715 47 H 6.782488 10.818806 14.519680 8.513852 9.642833 48 H 7.109293 9.848869 12.403160 6.198754 8.058529 6 7 8 9 10 6 N 0.000000 7 N 5.086113 0.000000 8 N 6.936370 2.250005 0.000000 9 N 7.606619 10.640085 12.606953 0.000000 10 C 3.216688 2.982709 4.496959 10.349906 0.000000 11 C 2.491210 4.462687 5.936510 10.037333 1.559778 12 C 3.547750 2.433841 3.607640 10.364680 1.545770 13 C 4.662620 3.414843 4.395584 11.798551 1.534867 14 C 3.024348 5.387503 7.022752 10.091613 2.551548 15 C 1.293372 4.906010 6.490543 8.862263 2.557185 16 C 5.503371 4.284746 4.648961 12.889432 2.569216 17 C 5.496468 3.706543 4.730314 12.203363 2.549174 18 C 1.379944 5.997658 7.738435 6.860810 4.434169 19 C 6.833884 5.204253 5.194803 14.190382 3.858991 20 C 6.829043 4.725085 5.264774 13.560291 3.840554 21 C 6.024530 2.196521 1.320053 12.195792 3.602621 22 C 2.309579 6.497134 7.942988 7.766672 4.815491 23 C 7.382335 5.362210 5.460630 14.471764 4.324852 24 C 2.457185 6.696889 8.571210 5.386515 5.537196 25 C 6.389278 1.319905 1.353287 11.668260 4.129642 26 C 3.741231 7.889585 9.654145 4.826546 6.828448 27 C 2.830042 6.464235 8.520495 4.829514 5.580114 28 C 4.874760 8.733846 10.565376 3.505536 7.920725 29 C 4.213301 7.466217 9.536934 3.508047 6.869408 30 C 5.067518 8.548022 10.515046 2.591444 7.942336 31 C 6.467559 9.675883 11.647920 1.157166 9.262378 32 H 3.324527 4.974925 6.090343 10.929920 2.141021 33 H 2.927077 2.737094 4.160664 9.380678 2.157689 34 H 4.017206 3.305957 3.916624 11.038429 2.189878 35 H 2.791845 5.289300 7.165932 9.303368 2.824368 36 H 4.060104 5.511322 6.982418 11.051283 2.769472 37 H 3.260333 6.392716 7.981142 10.143921 3.499911 38 H 3.774075 1.948026 4.079969 9.663190 1.941807 39 H 5.275922 3.568211 4.980948 11.509346 2.712315 40 H 7.561089 6.033633 5.737535 15.024130 4.719589 41 H 7.577493 5.307958 5.861080 13.982501 4.712732 42 H 6.367770 3.225841 2.147864 12.796070 4.009188 43 H 3.351606 7.358436 8.687267 7.734503 5.835511 44 H 7.101858 2.100456 2.148729 11.838336 4.965702 45 H 4.101086 8.319957 9.929448 5.628077 7.127223 46 H 2.447073 5.699394 7.841474 5.649219 4.787591 47 H 5.840714 9.693016 11.449617 3.485115 8.903817 48 H 4.842159 7.581407 9.713904 3.489398 7.188411 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427130 5.906567 4.279194 2.219739 19 C 4.431508 4.393604 2.446737 4.857964 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902053 2.535276 3.618925 6.123397 5.429182 22 C 3.916048 4.579145 6.194215 4.752289 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536904 7.038974 5.331915 3.584672 25 C 5.646631 3.480458 4.222433 6.573720 6.157778 26 C 6.167126 6.686903 8.335222 6.594949 4.727565 27 C 5.213715 5.756952 7.038802 5.382948 4.116095 28 C 7.355706 7.803438 9.433175 7.669696 5.972981 29 C 6.573777 7.020180 8.305234 6.651761 5.500027 30 C 7.534404 7.952645 9.424005 7.698217 6.299845 31 C 8.913261 9.275562 10.725590 9.009074 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171539 3.551872 1.089514 2.740573 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417231 2.740479 3.772054 3.757185 39 H 3.754302 3.879389 2.126869 3.632152 4.951608 40 H 5.141136 5.074105 3.422019 5.636639 6.450424 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089142 2.874171 3.928340 6.399864 5.605355 43 H 4.950541 5.459977 7.196484 5.791728 3.496410 44 H 6.496733 4.463948 5.020051 7.290913 7.000553 45 H 6.353214 6.880525 8.607968 6.893768 4.856518 46 H 4.557366 5.139070 6.185383 4.630801 3.704617 47 H 8.295858 8.714883 10.420342 8.640703 6.870250 48 H 7.035100 7.438102 8.547836 6.985644 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822991 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736323 4.310503 6.802325 4.494553 4.988334 22 C 6.648281 7.298992 1.365074 7.994773 8.557699 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900636 7.800657 1.474503 9.251727 9.167435 25 C 4.866883 4.342546 7.253163 5.534440 5.064555 26 C 9.114128 9.158355 2.509402 10.477509 10.520472 27 C 8.087834 7.571502 2.481297 9.393161 8.944854 28 C 10.304472 10.148411 3.777946 11.661771 11.525004 29 C 9.405533 8.737023 3.759524 10.694438 10.101113 30 C 10.439453 9.964191 4.269391 11.764704 11.339273 31 C 11.787768 11.184388 5.703650 13.099175 12.550655 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489837 3.605662 5.458304 5.741872 34 H 2.887872 4.129998 4.747969 4.162403 5.119907 35 H 4.569601 3.850073 4.088663 5.593008 5.005584 36 H 3.391549 3.002029 5.344938 4.173275 3.848723 37 H 4.554645 4.627863 4.298092 5.514638 5.573661 38 H 4.021839 2.914370 4.930290 5.079687 4.232785 39 H 3.345377 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669610 4.803032 7.064677 4.355018 5.361163 43 H 7.567508 8.338516 2.208185 8.902131 9.583405 44 H 5.752680 4.892436 7.967909 6.315087 5.520062 45 H 9.242151 9.552515 2.738804 10.605482 10.886770 46 H 7.318906 6.606611 2.665639 8.581662 7.970627 47 H 11.238930 11.180434 4.653034 12.603895 12.554990 48 H 9.739606 8.814024 4.626658 10.975842 10.147300 21 22 23 24 25 21 C 0.000000 22 C 6.871155 0.000000 23 C 5.046474 8.836922 0.000000 24 C 7.780534 2.537805 9.793668 0.000000 25 C 2.088642 7.682491 5.596321 7.929392 0.000000 26 C 8.848171 3.028590 11.093494 1.398905 9.072953 27 C 7.897249 3.766959 9.746102 1.398316 7.686030 28 C 9.869592 4.409651 12.195003 2.419412 9.880134 29 C 9.024092 4.948630 10.978611 2.418901 8.619059 30 C 9.952721 5.211615 12.147118 2.795073 9.676952 31 C 11.175479 6.622377 13.421375 4.229350 10.747306 32 H 4.942147 4.218150 4.817563 5.690650 6.035912 33 H 3.201997 3.834554 6.119973 4.612884 3.872319 34 H 2.647507 4.584988 5.105703 6.003155 4.137294 35 H 6.396334 4.855757 5.746915 4.889899 6.521387 36 H 6.154756 5.777785 4.339031 6.393328 6.578676 37 H 7.004302 4.627610 5.941664 5.361509 7.592478 38 H 3.701549 5.678125 5.130476 5.604622 3.168742 39 H 4.705668 7.289022 3.369156 7.430917 4.301063 40 H 4.995265 8.488572 2.159434 9.961150 6.273242 41 H 5.779862 9.434881 2.139224 9.848314 5.540067 42 H 1.080634 6.926487 5.144367 8.160130 3.147575 43 H 7.610337 1.079206 9.807580 2.942074 8.491251 44 H 3.132766 8.509971 6.183716 8.503913 1.080562 45 H 9.030756 2.733191 11.337996 2.159269 9.483271 46 H 7.265251 4.026334 8.837793 2.141366 6.942205 47 H 10.738916 5.071796 13.186820 3.402283 10.810978 48 H 9.324100 5.888748 11.129061 3.401798 8.685290 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135678 8.073652 7.512899 8.385549 33 H 5.714922 4.877286 6.800918 6.111623 6.975184 34 H 7.044289 6.433089 8.253242 7.736703 8.562649 35 H 6.212267 4.690056 7.152709 5.873107 7.010993 36 H 7.674949 6.365801 8.732606 7.602616 8.704870 37 H 6.501449 5.569654 7.601693 6.818327 7.743710 38 H 6.939704 5.223867 7.781764 6.292969 7.503848 39 H 8.818120 7.022850 9.700399 8.095771 9.382653 40 H 11.127624 10.211752 12.360975 11.540423 12.554156 41 H 11.225880 9.498072 12.158847 10.577514 11.867490 42 H 9.157721 8.441560 10.260351 9.624777 10.476425 43 H 2.919306 4.307855 4.252976 5.307686 5.288936 44 H 9.647174 8.110144 10.342897 8.920682 10.012865 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292634 3.274578 0.000000 34 H 9.925560 2.612028 1.778364 0.000000 35 H 8.257580 3.057096 4.236960 4.729414 0.000000 36 H 9.988265 2.501875 4.715126 4.538872 1.774128 37 H 9.058887 2.479464 4.852995 4.875062 1.772712 38 H 8.669471 4.038251 2.590204 3.468255 3.464097 39 H 10.533642 4.296509 4.529729 4.590445 3.534868 40 H 13.915563 4.479596 6.133071 4.638601 6.465431 41 H 13.016422 5.775431 6.598262 6.122234 5.566825 42 H 11.746184 4.901641 3.585889 2.547581 6.828774 43 H 6.629024 5.152920 4.678663 5.370241 5.910138 44 H 10.984978 6.968267 4.767689 5.189341 7.121371 45 H 4.580975 6.840430 5.933979 7.074739 6.670548 46 H 4.598004 5.564138 4.373674 5.917294 3.842590 47 H 2.671442 8.952587 7.697038 9.098677 8.168311 48 H 2.673004 8.039922 6.590160 8.252943 6.095008 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807040 0.000000 39 H 3.136755 4.686481 2.431163 0.000000 40 H 4.982729 6.165457 6.055311 4.945805 0.000000 41 H 4.509613 6.275369 4.785725 2.500557 4.291370 42 H 6.422521 7.178474 4.529592 5.371322 4.634910 43 H 6.812821 5.587289 6.673645 8.349922 9.327416 44 H 7.261953 8.341004 3.693478 4.687898 7.088099 45 H 7.980203 6.702413 7.475560 9.324000 11.166243 46 H 5.540224 4.967435 4.298794 6.001562 9.453454 47 H 9.715439 8.510019 8.816633 10.758854 13.264928 48 H 7.851169 7.238120 6.366057 8.066145 11.880374 41 42 43 44 45 41 H 0.000000 42 H 6.241052 0.000000 43 H 10.479562 7.592967 0.000000 44 H 5.807350 4.162743 9.320949 0.000000 45 H 11.662263 9.216630 2.261765 10.139926 0.000000 46 H 8.478421 7.876722 4.774555 7.340777 4.286962 47 H 13.210012 11.081593 4.705395 11.281200 2.454513 48 H 10.520703 10.016894 6.327700 8.865540 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628844 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417925056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3055 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 1207. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000327 -0.000001339 -0.000000980 2 9 0.000000171 -0.000001133 -0.000000268 3 9 -0.000000083 0.000000399 0.000000011 4 8 -0.000000154 0.000000675 0.000000240 5 7 -0.000000052 -0.000000500 0.000001294 6 7 0.000000078 -0.000000209 -0.000000722 7 7 -0.000000161 0.000000140 0.000001832 8 7 -0.000000309 -0.000000523 0.000002300 9 7 -0.000000183 0.000001310 -0.000000085 10 6 -0.000000040 0.000000087 0.000000078 11 6 0.000000117 -0.000000217 -0.000000698 12 6 0.000000006 -0.000000501 0.000000538 13 6 -0.000000096 0.000000057 0.000000069 14 6 0.000000061 0.000000455 -0.000001281 15 6 0.000000018 -0.000000407 -0.000000755 16 6 0.000000135 -0.000000420 -0.000000225 17 6 -0.000000110 0.000000767 0.000000240 18 6 0.000000153 -0.000000363 -0.000000564 19 6 0.000000101 -0.000000386 -0.000000096 20 6 -0.000000084 0.000000896 0.000000154 21 6 0.000000101 -0.000000987 0.000001720 22 6 0.000000280 -0.000001201 -0.000000859 23 6 -0.000000083 0.000000264 0.000000058 24 6 0.000000055 -0.000000082 -0.000000561 25 6 -0.000000112 0.000000013 0.000002272 26 6 0.000000153 -0.000000461 -0.000000695 27 6 -0.000000070 0.000000648 -0.000000294 28 6 0.000000086 -0.000000060 -0.000000605 29 6 -0.000000082 0.000001001 -0.000000172 30 6 -0.000000050 0.000000647 -0.000000312 31 6 -0.000000156 0.000001008 -0.000000162 32 1 0.000000191 -0.000000651 -0.000000916 33 1 0.000000017 -0.000000663 0.000000646 34 1 0.000000151 -0.000001131 0.000000360 35 1 -0.000000040 0.000000899 -0.000001085 36 1 0.000000042 0.000000655 -0.000001272 37 1 0.000000122 0.000000285 -0.000001811 38 1 -0.000000135 0.000000655 0.000000788 39 1 -0.000000205 0.000001246 0.000000307 40 1 0.000000133 -0.000000851 -0.000000244 41 1 -0.000000254 0.000001417 0.000000261 42 1 0.000000022 -0.000001444 0.000001589 43 1 0.000000298 -0.000001593 -0.000000987 44 1 -0.000000313 0.000000490 0.000002707 45 1 0.000000214 -0.000000979 -0.000000910 46 1 -0.000000131 0.000000885 -0.000000226 47 1 0.000000091 -0.000000332 -0.000000688 48 1 -0.000000221 0.000001536 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002707 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 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 20 81 DE= -9.28D-11 DEPred=-8.95D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00114 0.00239 0.00303 0.00348 0.00534 Eigenvalues --- 0.00575 0.01006 0.01191 0.01523 0.01640 Eigenvalues --- 0.01842 0.01910 0.01980 0.02107 0.02121 Eigenvalues --- 0.02173 0.02185 0.02202 0.02209 0.02227 Eigenvalues --- 0.02228 0.02237 0.02246 0.02265 0.02279 Eigenvalues --- 0.02303 0.02311 0.02343 0.02471 0.02477 Eigenvalues --- 0.02546 0.02794 0.02928 0.03543 0.03949 Eigenvalues --- 0.04890 0.04959 0.05294 0.05477 0.05597 Eigenvalues --- 0.05683 0.05898 0.06104 0.06614 0.06976 Eigenvalues --- 0.07488 0.08252 0.08327 0.09444 0.12393 Eigenvalues --- 0.13868 0.14442 0.15197 0.15946 0.15990 Eigenvalues --- 0.15993 0.15999 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16062 0.16157 0.16662 0.16961 Eigenvalues --- 0.17885 0.18996 0.20915 0.21924 0.22257 Eigenvalues --- 0.22576 0.22860 0.23189 0.23810 0.24101 Eigenvalues --- 0.24319 0.24636 0.24751 0.24990 0.25028 Eigenvalues --- 0.25176 0.25832 0.26278 0.26883 0.27726 Eigenvalues --- 0.27947 0.28842 0.29394 0.31123 0.31543 Eigenvalues --- 0.32195 0.32659 0.34155 0.34561 0.34636 Eigenvalues --- 0.34717 0.34791 0.34829 0.34975 0.35241 Eigenvalues --- 0.35501 0.35512 0.35564 0.35625 0.35692 Eigenvalues --- 0.35732 0.35767 0.35828 0.36000 0.36183 Eigenvalues --- 0.36401 0.40299 0.42209 0.42745 0.42900 Eigenvalues --- 0.43050 0.43824 0.45027 0.45830 0.46471 Eigenvalues --- 0.46871 0.47110 0.47725 0.48031 0.48288 Eigenvalues --- 0.48696 0.49527 0.50030 0.51022 0.51991 Eigenvalues --- 0.52947 0.53403 0.55586 0.56453 0.61629 Eigenvalues --- 0.63489 0.67183 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.22025553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93695 0.06305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74315 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 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0.00091 D114 -3.13963 -0.00000 -0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 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 0.000017 0.000004 NO Predicted change in Energy=-8.467603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756019 2.566268 2 9 0 -3.543391 -1.064414 1.751907 3 9 0 -7.013205 -1.084980 -1.384383 4 8 0 -0.862904 0.247640 -1.285209 5 7 0 -2.102889 2.038670 0.692663 6 7 0 1.537956 -1.033556 0.245859 7 7 0 -1.813344 2.731648 -0.432823 8 7 0 -3.461715 3.752051 0.709180 9 7 0 8.616670 1.011263 -1.643896 10 6 0 -1.550183 -0.226172 -0.152422 11 6 0 -0.892472 -1.580415 0.255437 12 6 0 -1.404856 0.801805 0.992807 13 6 0 -3.031913 -0.458054 -0.478805 14 6 0 -0.804397 -2.536375 -0.938022 15 6 0 0.471525 -1.408327 0.874416 16 6 0 -3.957970 -0.864493 0.476847 17 6 0 -3.518050 -0.274813 -1.772121 18 6 0 2.642589 -0.990271 1.071786 19 6 0 -5.295653 -1.082376 0.208380 20 6 0 -4.853707 -0.481081 -2.094484 21 6 0 -3.089192 2.661997 1.353812 22 6 0 2.397836 -1.348066 2.366199 23 6 0 -5.720254 -0.881235 -1.093567 24 6 0 3.937138 -0.570121 0.504532 25 6 0 -2.655644 3.746368 -0.377835 26 6 0 5.120665 -0.636146 1.247390 27 6 0 3.989617 -0.091646 -0.808327 28 6 0 6.324539 -0.230052 0.700043 29 6 0 5.189474 0.316088 -1.365594 30 6 0 6.364513 0.249884 -0.612552 31 6 0 7.610724 0.671193 -1.184051 32 1 0 -1.541906 -2.019584 1.017013 33 1 0 -0.345673 1.026712 1.126273 34 1 0 -1.811793 0.414545 1.925222 35 1 0 -0.142159 -2.124403 -1.698786 36 1 0 -1.790157 -2.697929 -1.378315 37 1 0 -0.409397 -3.502312 -0.615986 38 1 0 -1.040496 1.204261 -1.362669 39 1 0 -2.815909 0.030315 -2.537544 40 1 0 -5.977901 -1.396782 0.987535 41 1 0 -5.224058 -0.337050 -3.102031 42 1 0 -3.493263 2.294071 2.286082 43 1 0 3.083717 -1.388947 3.198413 44 1 0 -2.683415 4.505159 -1.146652 45 1 0 5.108734 -1.015372 2.262814 46 1 0 3.073026 -0.043968 -1.382774 47 1 0 7.237121 -0.285450 1.282092 48 1 0 5.221920 0.687555 -2.383342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729062 4.677216 0.000000 4 O 4.628529 4.258001 6.293799 0.000000 5 N 5.099191 3.581365 6.179200 2.942334 0.000000 6 N 2.557395 5.299927 8.705325 3.122461 4.784763 7 N 5.971764 4.709161 6.520021 2.792883 1.353061 8 N 7.173306 4.928720 6.355545 4.797114 2.186860 9 N 9.348714 12.794804 15.771955 9.517043 11.019256 10 C 3.870975 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691335 2.938084 6.376877 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910164 14 C 3.908890 4.111506 6.391798 2.806190 5.027549 15 C 1.748213 4.124054 7.824827 3.030992 4.306093 16 C 5.219906 1.355589 3.584307 3.731101 3.451994 17 C 6.257881 3.611494 3.608715 2.749516 3.664702 18 C 2.536379 6.223698 9.963739 4.401856 5.642498 19 C 6.516371 2.335213 2.342410 4.863025 4.491014 20 C 7.393016 4.105110 2.352099 4.136722 4.656645 21 C 5.971990 3.775039 6.077452 4.213064 1.341063 22 C 1.717333 5.979631 10.134287 5.148931 5.875987 23 C 7.477734 3.587340 1.340824 4.990484 4.980140 24 C 3.983456 7.599907 11.123987 5.187707 6.582028 25 C 7.105347 5.335497 6.583571 4.034643 2.089913 26 C 4.708383 8.689293 12.424109 6.557304 7.722829 27 C 4.970611 8.015440 11.062578 4.887688 6.626450 28 C 6.081072 9.958846 13.526683 7.471864 8.727467 29 C 6.287753 9.374835 12.282863 6.053299 7.770602 30 C 6.763471 10.270570 13.466288 7.258652 8.752156 31 C 8.193882 11.663896 14.730362 8.484810 9.987307 32 H 2.772097 2.336314 6.047752 3.301753 4.109663 33 H 3.316558 3.871644 7.430923 2.586451 2.073617 34 H 3.412129 2.283811 6.344821 3.351883 2.059544 35 H 4.371224 4.959762 6.956330 2.513385 5.186006 36 H 4.780925 3.942143 5.466431 3.089473 5.179008 37 H 3.808058 4.623006 7.074194 3.836101 5.939947 38 H 5.232211 4.594775 6.396433 0.976045 2.459534 39 H 6.472749 4.486319 4.493435 2.330193 3.869900 40 H 6.911912 2.573242 2.606735 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760501 5.457605 42 H 5.866571 3.401070 6.105758 4.884750 2.130107 43 H 2.453443 6.790896 11.092441 6.193312 6.702852 44 H 8.044846 6.337298 7.074832 4.632486 3.131080 45 H 4.439775 8.667335 12.658921 7.060037 7.987493 46 H 4.895010 7.392193 10.139811 3.947924 5.952723 47 H 6.782488 10.818824 14.519681 8.513849 9.642859 48 H 7.109293 9.848876 12.403148 6.198750 8.058544 6 7 8 9 10 6 N 0.000000 7 N 5.086116 0.000000 8 N 6.936383 2.250005 0.000000 9 N 7.606619 10.640094 12.606993 0.000000 10 C 3.216691 2.982714 4.496951 10.349910 0.000000 11 C 2.491210 4.462689 5.936504 10.037333 1.559778 12 C 3.547763 2.433840 3.607639 10.364703 1.545770 13 C 4.662621 3.414854 4.395569 11.798551 1.534867 14 C 3.024343 5.387510 7.022742 10.091605 2.551549 15 C 1.293372 4.906006 6.490546 8.862262 2.557185 16 C 5.503375 4.284759 4.648948 12.889437 2.569216 17 C 5.496465 3.706555 4.730291 12.203354 2.549174 18 C 1.379944 5.997655 7.738452 6.860810 4.434171 19 C 6.833886 5.204268 5.194787 14.190384 3.858991 20 C 6.829040 4.725099 5.264749 13.560279 3.840554 21 C 6.024547 2.196521 1.320053 12.195835 3.602612 22 C 2.309579 6.497124 7.943000 7.766672 4.815491 23 C 7.382335 5.362225 5.460607 14.471758 4.324852 24 C 2.457185 6.696891 8.571235 5.386515 5.537200 25 C 6.389283 1.319905 1.353287 11.668280 4.129641 26 C 3.741230 7.889590 9.654180 4.826546 6.828453 27 C 2.830043 6.464236 8.520515 4.829514 5.580116 28 C 4.874759 8.733853 10.565415 3.505536 7.920730 29 C 4.213301 7.466220 9.536960 3.508047 6.869411 30 C 5.067518 8.548029 10.515080 2.591444 7.942340 31 C 6.467559 9.675891 11.647958 1.157166 9.262383 32 H 3.324526 4.974928 6.090336 10.929919 2.141021 33 H 2.927095 2.737087 4.160669 9.380707 2.157690 34 H 4.017222 3.305956 3.916624 11.038456 2.189878 35 H 2.791841 5.289305 7.165923 9.303359 2.824368 36 H 4.060100 5.511334 6.982405 11.051275 2.769473 37 H 3.260325 6.392721 7.981134 10.143907 3.499912 38 H 3.774069 1.948029 4.079962 9.663187 1.941808 39 H 5.275916 3.568220 4.980924 11.509332 2.712315 40 H 7.561093 6.033647 5.737521 15.024135 4.719589 41 H 7.577488 5.307971 5.861052 13.982484 4.712732 42 H 6.367792 3.225841 2.147864 12.796125 4.009175 43 H 3.351606 7.358423 8.687280 7.734503 5.835510 44 H 7.101860 2.100456 2.148729 11.838348 4.965703 45 H 4.101085 8.319962 9.929486 5.628077 7.127228 46 H 2.447074 5.699391 7.841485 5.649219 4.787592 47 H 5.840713 9.693024 11.449661 3.485115 8.903823 48 H 4.842160 7.581410 9.713926 3.489397 7.188413 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902832 3.080929 0.000000 15 C 1.507727 2.901639 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839540 4.480429 17 C 3.565003 3.642735 1.393762 3.629641 4.919931 18 C 3.675780 4.427143 5.906569 4.279191 2.219740 19 C 4.431508 4.393605 2.446737 4.857956 5.814654 20 C 4.735192 4.803304 2.435136 4.685995 6.167030 21 C 4.902047 2.535276 3.618907 6.123386 5.429187 22 C 3.916048 4.579151 6.194218 4.752289 2.437154 23 C 5.061238 5.080180 2.790016 5.189348 6.518352 24 C 4.940433 5.536921 7.038975 5.331910 3.584672 25 C 5.646630 3.480457 4.222433 6.573719 6.157776 26 C 6.167125 6.686923 8.335225 6.594941 4.727565 27 C 5.213714 5.756968 7.038801 5.382944 4.116095 28 C 7.355705 7.803460 9.433178 7.669687 5.972981 29 C 6.573776 7.020197 8.305233 6.651756 5.500027 30 C 7.534403 7.952666 9.424005 7.698210 6.299845 31 C 8.913260 9.275584 10.725590 9.009066 7.715559 32 H 1.092992 2.824819 2.626017 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143347 2.580825 34 H 2.759203 1.088562 2.833632 4.233314 3.104932 35 H 2.162840 4.171542 3.551865 1.089514 2.740573 36 H 2.173435 4.244857 2.714427 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772059 3.757177 39 H 3.754304 3.879387 2.126869 3.632154 4.951604 40 H 5.141136 5.074106 3.422018 5.636629 6.450429 41 H 5.619714 5.714104 3.420740 5.390118 7.028474 42 H 5.089133 2.874171 3.928312 6.399848 5.605363 43 H 4.950541 5.459981 7.196487 5.791729 3.496410 44 H 6.496733 4.463947 5.020056 7.290915 7.000549 45 H 6.353213 6.880545 8.607973 6.893759 4.856518 46 H 4.557366 5.139081 6.185379 4.630800 3.704618 47 H 8.295857 8.714906 10.420345 8.640693 6.870250 48 H 7.035100 7.438118 8.547832 6.985640 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628511 6.822988 0.000000 19 C 1.381646 2.781082 7.985590 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736305 4.310479 6.802346 4.494532 4.988307 22 C 6.648290 7.298991 1.365074 7.994783 8.557700 23 C 2.360535 2.382831 8.639316 1.384127 1.383062 24 C 7.900642 7.800652 1.474503 9.251732 9.167429 25 C 4.866886 4.342543 7.253167 5.534444 5.064553 26 C 9.114137 9.158351 2.509402 10.477516 10.520469 27 C 8.087837 7.571493 2.481297 9.393161 8.944844 28 C 10.304480 10.148406 3.777946 11.661777 11.524998 29 C 9.405535 8.737013 3.759524 10.694438 10.101101 30 C 10.439458 9.964184 4.269391 11.764707 11.339263 31 C 11.787773 11.184380 5.703650 13.099177 12.550644 32 H 2.731919 3.837791 4.309580 3.952578 4.797545 33 H 4.128814 4.489836 3.605676 5.458305 5.741872 34 H 2.887872 4.129997 4.747987 4.162404 5.119905 35 H 4.569591 3.850065 4.088661 5.592996 5.005574 36 H 3.391538 3.002031 5.344935 4.173262 3.848721 37 H 4.554640 4.627864 4.298086 5.514633 5.573660 38 H 4.021843 2.914376 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630481 1.082310 3.406048 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669579 4.802998 7.064708 4.354980 5.361123 43 H 7.567518 8.338515 2.208185 8.902142 9.583407 44 H 5.752687 4.892439 7.967907 6.315097 5.520068 45 H 9.242162 9.552514 2.738804 10.605492 10.886769 46 H 7.318905 6.606600 2.665639 8.581659 7.970615 47 H 11.238940 11.180430 4.653034 12.603903 12.554985 48 H 9.739606 8.814012 4.626658 10.975839 10.147286 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046449 8.836927 0.000000 24 C 7.780563 2.537805 9.793667 0.000000 25 C 2.088642 7.682489 5.596322 7.929402 0.000000 26 C 8.848210 3.028591 11.093496 1.398905 9.072968 27 C 7.897273 3.766958 9.746096 1.398316 7.686037 28 C 9.869635 4.409652 12.195003 2.419412 9.880152 29 C 9.024122 4.948630 10.978604 2.418901 8.619070 30 C 9.952759 5.211615 12.147114 2.795073 9.676968 31 C 11.175520 6.622377 13.421370 4.229350 10.747324 32 H 4.942138 4.218151 4.817570 5.690650 6.035911 33 H 3.202004 3.834557 6.119973 4.612906 3.872317 34 H 2.647508 4.585001 5.105703 6.003177 4.137294 35 H 6.396326 4.855757 5.746903 4.889894 6.521385 36 H 6.154740 5.777785 4.339023 6.393323 6.578677 37 H 7.004293 4.627608 5.941661 5.361499 7.592478 38 H 3.701543 5.678112 5.130482 5.604615 3.168739 39 H 4.705645 7.289017 3.369156 7.430907 4.301056 40 H 4.995246 8.488584 2.159434 9.961157 6.273247 41 H 5.779834 9.434880 2.139224 9.848306 5.540064 42 H 1.080634 6.926516 5.144325 8.160170 3.147575 43 H 7.610355 1.079206 9.807587 2.942074 8.491247 44 H 3.132766 8.509964 6.183725 8.503916 1.080562 45 H 9.030798 2.733193 11.338000 2.159269 9.483288 46 H 7.265266 4.026333 8.837784 2.141366 6.942205 47 H 10.738963 5.071797 13.186822 3.402283 10.810999 48 H 9.324126 5.888748 11.129052 3.401798 8.685298 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135678 8.073651 7.512899 8.385548 33 H 5.714946 4.877308 6.800944 6.111647 6.975211 34 H 7.044316 6.433108 8.253270 7.736725 8.562674 35 H 6.212260 4.690052 7.152700 5.873102 7.010986 36 H 7.674942 6.365798 8.732598 7.602612 8.704863 37 H 6.501435 5.569646 7.601678 6.818317 7.743697 38 H 6.939698 5.223859 7.781759 6.292963 7.503844 39 H 8.818111 7.022837 9.700388 8.095757 9.382641 40 H 11.127635 10.211754 12.360985 11.540425 12.554162 41 H 11.225872 9.498058 12.158836 10.577498 11.867476 42 H 9.157773 8.441593 10.260407 9.624816 10.476475 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647182 8.110144 10.342908 8.920686 10.012873 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292661 3.274573 0.000000 34 H 9.925587 2.612024 1.778364 0.000000 35 H 8.257572 3.057097 4.236968 4.729415 0.000000 36 H 9.988257 2.501875 4.715129 4.538868 1.774128 37 H 9.058873 2.479465 4.852998 4.875062 1.772712 38 H 8.669468 4.038252 2.590200 3.468253 3.464100 39 H 10.533629 4.296515 4.529727 4.590443 3.534863 40 H 13.915568 4.479600 6.133072 4.638601 6.465419 41 H 13.016406 5.775439 6.598261 6.122232 5.566815 42 H 11.746237 4.901627 3.585900 2.547583 6.828761 43 H 6.629024 5.152921 4.678663 5.370253 5.910138 44 H 10.984989 6.968268 4.767685 5.189341 7.121371 45 H 4.580975 6.840429 5.934002 7.074766 6.670539 46 H 4.598004 5.564138 4.373691 5.917308 3.842589 47 H 2.671442 8.952586 7.697065 9.098706 8.168302 48 H 2.673004 8.039922 6.590183 8.252962 6.095004 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973578 4.807043 0.000000 39 H 3.136764 4.686485 2.431167 0.000000 40 H 4.982713 6.165451 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291371 42 H 6.422495 7.178460 4.529584 5.371291 4.634873 43 H 6.812821 5.587289 6.673630 8.349916 9.327432 44 H 7.261959 8.341005 3.693477 4.687896 7.088110 45 H 7.980195 6.702397 7.475555 9.323993 11.166257 46 H 5.540224 4.967432 4.298784 6.001547 9.453453 47 H 9.715429 8.510002 8.816629 10.758844 13.264940 48 H 7.851166 7.238112 6.366052 8.066129 11.880373 41 42 43 44 45 41 H 0.000000 42 H 6.241010 0.000000 43 H 10.479562 7.592999 0.000000 44 H 5.807354 4.162743 9.320939 0.000000 45 H 11.662258 9.216686 2.261768 10.139936 0.000000 46 H 8.478405 7.876743 4.774554 7.340772 4.286962 47 H 13.210003 11.081655 4.705397 11.281213 2.454513 48 H 10.520684 10.016927 6.327698 8.865542 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748653 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416560994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3696 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000290 -0.000001411 -0.000000969 2 9 0.000000203 -0.000001113 -0.000000320 3 9 -0.000000011 0.000000397 0.000000041 4 8 -0.000000114 0.000000612 0.000000198 5 7 -0.000000020 -0.000000700 0.000001425 6 7 0.000000297 0.000000180 -0.000000665 7 7 -0.000000160 0.000000103 0.000001222 8 7 0.000000232 -0.000000599 0.000002296 9 7 -0.000000157 0.000001359 -0.000000068 10 6 0.000000067 -0.000000047 -0.000000028 11 6 0.000000060 -0.000000165 -0.000000713 12 6 0.000000014 -0.000000725 0.000000612 13 6 0.000000009 0.000000159 0.000000011 14 6 0.000000072 0.000000424 -0.000001288 15 6 0.000000117 -0.000000604 -0.000000603 16 6 -0.000000089 -0.000000549 0.000000106 17 6 -0.000000139 0.000000772 0.000000146 18 6 0.000000000 -0.000000597 -0.000000789 19 6 0.000000230 -0.000000353 -0.000000023 20 6 -0.000000200 0.000000872 0.000000204 21 6 -0.000000216 -0.000000579 0.000001818 22 6 0.000000265 -0.000001117 -0.000000897 23 6 -0.000000087 0.000000353 -0.000000164 24 6 0.000000047 -0.000000064 -0.000000568 25 6 -0.000000577 0.000000181 0.000002571 26 6 0.000000103 -0.000000464 -0.000000674 27 6 -0.000000101 0.000000612 -0.000000266 28 6 0.000000057 -0.000000109 -0.000000367 29 6 -0.000000246 0.000000996 -0.000000267 30 6 -0.000000111 0.000000658 -0.000000344 31 6 -0.000000010 0.000001020 -0.000000245 32 1 0.000000155 -0.000000624 -0.000000940 33 1 0.000000084 -0.000000604 0.000000647 34 1 0.000000094 -0.000001200 0.000000467 35 1 -0.000000021 0.000000922 -0.000001097 36 1 0.000000009 0.000000658 -0.000001275 37 1 0.000000107 0.000000329 -0.000001801 38 1 -0.000000183 0.000000732 0.000000805 39 1 -0.000000184 0.000001198 0.000000267 40 1 0.000000119 -0.000000835 -0.000000253 41 1 -0.000000223 0.000001408 0.000000285 42 1 0.000000130 -0.000001423 0.000001591 43 1 0.000000296 -0.000001589 -0.000000949 44 1 -0.000000279 0.000000387 0.000002703 45 1 0.000000228 -0.000000970 -0.000000946 46 1 -0.000000089 0.000000873 -0.000000214 47 1 0.000000144 -0.000000322 -0.000000673 48 1 -0.000000211 0.000001555 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000744 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 0.000000090 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 20 82 DE= 6.91D-11 DEPred=-8.47D-12 R=-8.16D+00 Trust test=-8.16D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00107 0.00234 0.00325 0.00384 0.00562 Eigenvalues --- 0.00656 0.00994 0.01145 0.01527 0.01652 Eigenvalues --- 0.01837 0.01897 0.02018 0.02111 0.02122 Eigenvalues --- 0.02173 0.02188 0.02206 0.02214 0.02228 Eigenvalues --- 0.02230 0.02238 0.02246 0.02264 0.02278 Eigenvalues --- 0.02303 0.02311 0.02341 0.02469 0.02494 Eigenvalues --- 0.02546 0.02848 0.02929 0.03591 0.03952 Eigenvalues --- 0.04937 0.04981 0.05331 0.05485 0.05598 Eigenvalues --- 0.05680 0.05887 0.06099 0.06569 0.06965 Eigenvalues --- 0.07524 0.08245 0.08342 0.09489 0.12367 Eigenvalues --- 0.13753 0.14682 0.15011 0.15915 0.15985 Eigenvalues --- 0.15991 0.15998 0.16001 0.16002 0.16010 Eigenvalues --- 0.16017 0.16056 0.16155 0.16596 0.16912 Eigenvalues --- 0.17980 0.19117 0.20906 0.21897 0.22242 Eigenvalues --- 0.22668 0.22784 0.23136 0.23790 0.24082 Eigenvalues --- 0.24362 0.24632 0.24797 0.24961 0.25014 Eigenvalues --- 0.25452 0.25862 0.26253 0.26839 0.27809 Eigenvalues --- 0.27874 0.28885 0.29382 0.31123 0.31532 Eigenvalues --- 0.32197 0.32708 0.34142 0.34546 0.34625 Eigenvalues --- 0.34711 0.34775 0.34842 0.34984 0.35243 Eigenvalues --- 0.35506 0.35513 0.35556 0.35621 0.35687 Eigenvalues --- 0.35732 0.35752 0.35830 0.35970 0.36170 Eigenvalues --- 0.36415 0.39916 0.42138 0.42628 0.42857 Eigenvalues --- 0.43199 0.43850 0.45157 0.45871 0.46520 Eigenvalues --- 0.46864 0.47110 0.47770 0.48059 0.48333 Eigenvalues --- 0.48782 0.49373 0.50051 0.51107 0.51979 Eigenvalues --- 0.52903 0.53482 0.55669 0.56449 0.61661 Eigenvalues --- 0.63254 0.67083 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.60449116D-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= 1.07395612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 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0.00000 0.00000 0.00003 0.00003 0.95679 D67 -0.09110 0.00000 0.00000 0.00003 0.00003 -0.09107 D68 3.02315 0.00000 0.00000 0.00003 0.00003 3.02318 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02425 -0.00000 0.00000 0.00002 0.00002 -3.02423 D90 0.11824 -0.00000 0.00000 0.00002 0.00002 0.11825 D91 0.12370 -0.00000 0.00000 0.00002 0.00002 0.12372 D92 -3.01700 0.00000 0.00000 0.00002 0.00002 -3.01698 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01478 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.214483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741694 -1.756088 2.566247 2 9 0 -3.543372 -1.064388 1.751923 3 9 0 -7.013231 -1.084953 -1.384317 4 8 0 -0.862913 0.247595 -1.285249 5 7 0 -2.102845 2.038666 0.692621 6 7 0 1.537944 -1.033569 0.245854 7 7 0 -1.813321 2.731617 -0.432887 8 7 0 -3.461622 3.752086 0.709159 9 7 0 8.616640 1.011375 -1.643837 10 6 0 -1.550181 -0.226194 -0.152446 11 6 0 -0.892482 -1.580440 0.255422 12 6 0 -1.404826 0.801794 0.992769 13 6 0 -3.031918 -0.458064 -0.478804 14 6 0 -0.804413 -2.536408 -0.938031 15 6 0 0.471516 -1.408361 0.874404 16 6 0 -3.957967 -0.864478 0.476867 17 6 0 -3.518071 -0.274835 -1.772116 18 6 0 2.642577 -0.990297 1.071783 19 6 0 -5.295657 -1.082348 0.208421 20 6 0 -4.853736 -0.481091 -2.094458 21 6 0 -3.089105 2.662033 1.353797 22 6 0 2.397826 -1.348122 2.366188 23 6 0 -5.720273 -0.881220 -1.093523 24 6 0 3.937122 -0.570121 0.504540 25 6 0 -2.655591 3.746361 -0.377885 26 6 0 5.120653 -0.636174 1.247391 27 6 0 3.989595 -0.091593 -0.808299 28 6 0 6.324523 -0.230052 0.700057 29 6 0 5.189448 0.316170 -1.365554 30 6 0 6.364490 0.249940 -0.612518 31 6 0 7.610697 0.671279 -1.184003 32 1 0 -1.541920 -2.019599 1.016999 33 1 0 -0.345637 1.026687 1.126219 34 1 0 -1.811756 0.414550 1.925194 35 1 0 -0.142166 -2.124448 -1.698794 36 1 0 -1.790173 -2.697951 -1.378328 37 1 0 -0.409427 -3.502349 -0.615987 38 1 0 -1.040497 1.204217 -1.362718 39 1 0 -2.815937 0.030273 -2.537553 40 1 0 -5.977898 -1.396735 0.987589 41 1 0 -5.224099 -0.337070 -3.102002 42 1 0 -3.493152 2.294134 2.286088 43 1 0 3.083707 -1.389016 3.198402 44 1 0 -2.683370 4.505139 -1.146716 45 1 0 5.108726 -1.015444 2.262799 46 1 0 3.073002 -0.043895 -1.382741 47 1 0 7.237108 -0.285470 1.282099 48 1 0 5.221889 0.687679 -2.383286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416262 0.000000 3 F 8.729046 4.677215 0.000000 4 O 4.628556 4.258001 6.293799 0.000000 5 N 5.099219 3.581366 6.179204 2.942335 0.000000 6 N 2.557396 5.299903 8.705326 3.122463 4.784723 7 N 5.971801 4.709154 6.520007 2.792877 1.353061 8 N 7.173327 4.928738 6.355589 4.797124 2.186860 9 N 9.348713 12.794760 15.771963 9.517031 11.019152 10 C 3.870990 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355928 2.390869 3.841100 12 C 3.691361 2.938083 6.376877 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910167 14 C 3.908876 4.111520 6.391816 2.806182 5.027549 15 C 1.748212 4.124038 7.824823 3.031005 4.306086 16 C 5.219894 1.355589 3.584306 3.731101 3.451996 17 C 6.257884 3.611493 3.608715 2.749516 3.664707 18 C 2.536378 6.223669 9.963735 4.401868 5.642465 19 C 6.516355 2.335213 2.342410 4.863025 4.491016 20 C 7.393012 4.105111 2.352099 4.136722 4.656650 21 C 5.972006 3.775060 6.077495 4.213075 1.341063 22 C 1.717333 5.979604 10.134275 5.148953 5.875984 23 C 7.477722 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599873 11.123986 5.187711 6.581971 25 C 7.105380 5.335499 6.583580 4.034646 2.089913 26 C 4.708383 8.689261 12.424106 6.557314 7.722788 27 C 4.970610 8.015401 11.062583 4.887674 6.626355 28 C 6.081071 9.958810 13.526683 7.471869 8.727408 29 C 6.287752 9.374794 12.282869 6.053283 7.770496 30 C 6.763470 10.270530 13.466292 7.258645 8.752068 31 C 8.193881 11.663853 14.730368 8.484800 9.987210 32 H 2.772093 2.336312 6.047737 3.301752 4.109668 33 H 3.316596 3.871642 7.430924 2.586452 2.073617 34 H 3.412144 2.283807 6.344818 3.351883 2.059544 35 H 4.371210 4.959776 6.956362 2.513381 5.186005 36 H 4.780914 3.942171 5.466455 3.089453 5.179009 37 H 3.808034 4.623015 7.074204 3.836097 5.939947 38 H 5.232245 4.594774 6.396430 0.976045 2.459534 39 H 6.472759 4.486318 4.493435 2.330192 3.869906 40 H 6.911890 2.573243 2.606734 5.833754 5.187006 41 H 8.350650 5.187911 2.590514 4.760500 5.457611 42 H 5.866576 3.401107 6.105822 4.884764 2.130107 43 H 2.453443 6.790866 11.092426 6.193337 6.702854 44 H 8.044882 6.337297 7.074834 4.632486 3.131079 45 H 4.439775 8.667307 12.658915 7.060056 7.987478 46 H 4.895008 7.392153 10.139817 3.947898 5.952611 47 H 6.782488 10.818789 14.519680 8.513858 9.642811 48 H 7.109292 9.848833 12.403158 6.198724 8.058418 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936339 2.250005 0.000000 9 N 7.606620 10.640006 12.606843 0.000000 10 C 3.216678 2.982707 4.496964 10.349883 0.000000 11 C 2.491211 4.462685 5.936513 10.037335 1.559778 12 C 3.547723 2.433841 3.607640 10.364622 1.545770 13 C 4.662615 3.414843 4.395596 11.798536 1.534867 14 C 3.024359 5.387500 7.022759 10.091638 2.551549 15 C 1.293373 4.906008 6.490539 8.862263 2.557186 16 C 5.503363 4.284748 4.648976 12.889412 2.569216 17 C 5.496469 3.706543 4.730328 12.203360 2.549174 18 C 1.379944 5.997642 7.738407 6.860810 4.434164 19 C 6.833878 5.204255 5.194822 14.190368 3.858991 20 C 6.829046 4.725086 5.264792 13.560292 3.840554 21 C 6.024500 2.196521 1.320054 12.195693 3.602626 22 C 2.309579 6.497142 7.942984 7.766671 4.815496 23 C 7.382334 5.362211 5.460649 14.471760 4.324853 24 C 2.457185 6.696854 8.571159 5.386515 5.537185 25 C 6.389251 1.319905 1.353287 11.668161 4.129643 26 C 3.741229 7.889572 9.654116 4.826546 6.828444 27 C 2.830044 6.464153 8.520397 4.829515 5.580088 28 C 4.874759 8.733816 10.565327 3.505536 7.920716 29 C 4.213302 7.466126 9.536822 3.508047 6.869381 30 C 5.067518 8.547958 10.514958 2.591444 7.942317 31 C 6.467560 9.675809 11.647819 1.157166 9.262357 32 H 3.324528 4.974926 6.090351 10.929922 2.141021 33 H 2.927042 2.737096 4.160661 9.380610 2.157689 34 H 4.017178 3.305957 3.916624 11.038371 2.189877 35 H 2.791853 5.289296 7.165938 9.303391 2.824370 36 H 4.060111 5.511316 6.982429 11.051306 2.769470 37 H 3.260353 6.392713 7.981148 10.143967 3.499911 38 H 3.774063 1.948023 4.079970 9.663152 1.941807 39 H 5.275926 3.568210 4.980958 11.509348 2.712315 40 H 7.561081 6.033635 5.737554 15.024112 4.719589 41 H 7.577498 5.307958 5.861098 13.982510 4.712732 42 H 6.367738 3.225841 2.147864 12.795969 4.009194 43 H 3.351606 7.358448 8.687265 7.734501 5.835516 44 H 7.101833 2.100456 2.148729 11.838232 4.965703 45 H 4.101082 8.319972 9.929451 5.628077 7.127227 46 H 2.447075 5.699284 7.841353 5.649220 4.787555 47 H 5.840712 9.693001 11.449582 3.485114 8.903813 48 H 4.842161 7.581288 9.713762 3.489398 7.188376 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902829 3.080939 0.000000 15 C 1.507727 2.901630 3.874053 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839556 4.480420 17 C 3.565001 3.642736 1.393762 3.629649 4.919934 18 C 3.675780 4.427110 5.906563 4.279200 2.219739 19 C 4.431507 4.393604 2.446737 4.857974 5.814645 20 C 4.735191 4.803305 2.435136 4.686007 6.167031 21 C 4.902057 2.535276 3.618937 6.123404 5.429176 22 C 3.916048 4.579146 6.194215 4.752286 2.437154 23 C 5.061238 5.080181 2.790017 5.189364 6.518348 24 C 4.940433 5.536870 7.038966 5.331927 3.584672 25 C 5.646632 3.480458 4.222440 6.573721 6.157775 26 C 6.167125 6.686887 8.335219 6.594949 4.727564 27 C 5.213716 5.756888 7.038786 5.382979 4.116096 28 C 7.355706 7.803411 9.433170 7.669702 5.972981 29 C 6.573778 7.020112 8.305217 6.651793 5.500027 30 C 7.534405 7.952595 9.423993 7.698238 6.299845 31 C 8.913262 9.275507 10.725576 9.009097 7.715559 32 H 1.092992 2.824826 2.626008 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143338 2.580816 34 H 2.759201 1.088562 2.833630 4.233314 3.104915 35 H 2.162840 4.171536 3.551884 1.089514 2.740571 36 H 2.173435 4.244857 2.714437 1.091642 3.442830 37 H 2.164816 4.701549 4.020441 1.092139 2.717004 38 H 3.224066 2.417230 2.740482 3.772051 3.757189 39 H 3.754302 3.879388 2.126868 3.632155 4.951612 40 H 5.141136 5.074106 3.422019 5.636650 6.450418 41 H 5.619713 5.714106 3.420740 5.390128 7.028477 42 H 5.089147 2.874171 3.928353 6.399875 5.605347 43 H 4.950540 5.459981 7.196484 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290912 7.000551 45 H 6.353210 6.880530 8.607970 6.893755 4.856516 46 H 4.557369 5.138986 6.185361 4.630846 3.704618 47 H 8.295857 8.714865 10.420339 8.640703 6.870250 48 H 7.035103 7.438019 8.547813 6.985687 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628495 6.822993 0.000000 19 C 1.381645 2.781081 7.985576 0.000000 20 C 2.749745 1.389405 8.153470 2.420755 0.000000 21 C 3.736337 4.310515 6.802296 4.494569 4.988348 22 C 6.648274 7.298996 1.365074 7.994765 8.557701 23 C 2.360535 2.382831 8.639312 1.384128 1.383062 24 C 7.900623 7.800658 1.474503 9.251717 9.167437 25 C 4.866891 4.342553 7.253141 5.534450 5.064565 26 C 9.114119 9.158359 2.509402 10.477501 10.520476 27 C 8.087814 7.571497 2.481296 9.393147 8.944853 28 C 10.304461 10.148414 3.777946 11.661762 11.525007 29 C 9.405512 8.737017 3.759523 10.694422 10.101112 30 C 10.439435 9.964189 4.269390 11.764691 11.339274 31 C 11.787749 11.184386 5.703650 13.099161 12.550656 32 H 2.731910 3.837778 4.309580 3.952566 4.797530 33 H 4.128813 4.489838 3.605636 5.458303 5.741873 34 H 2.887869 4.129995 4.747946 4.162400 5.119904 35 H 4.569613 3.850088 4.088666 5.593023 5.005602 36 H 3.391563 3.002031 5.344942 4.173291 3.848730 37 H 4.554649 4.627866 4.298105 5.514643 5.573665 38 H 4.021841 2.914374 4.930287 5.079689 4.232788 39 H 3.345376 1.082579 6.623009 3.863588 2.147196 40 H 2.150408 3.863338 8.630462 1.082310 3.406047 41 H 3.832695 2.164024 8.929265 3.394033 1.083077 42 H 3.669628 4.803045 7.064644 4.355039 5.361180 43 H 7.567501 8.338520 2.208185 8.902121 9.583407 44 H 5.752687 4.892443 7.967890 6.315097 5.520072 45 H 9.242147 9.552522 2.738803 10.605476 10.886775 46 H 7.318881 6.606602 2.665638 8.581645 7.970624 47 H 11.238921 11.180439 4.653034 12.603888 12.554995 48 H 9.739581 8.814015 4.626657 10.975824 10.147298 21 22 23 24 25 21 C 0.000000 22 C 6.871149 0.000000 23 C 5.046491 8.836918 0.000000 24 C 7.780484 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596331 7.929349 0.000000 26 C 8.848142 3.028591 11.093493 1.398905 9.072933 27 C 7.897158 3.766956 9.746096 1.398316 7.685938 28 C 9.869545 4.409651 12.195001 2.419412 9.880095 29 C 9.023989 4.948628 10.978605 2.418901 8.618953 30 C 9.952640 5.211614 12.147114 2.795073 9.676874 31 C 11.175388 6.622376 13.421371 4.229350 10.747215 32 H 4.942155 4.218150 4.817556 5.690651 6.035915 33 H 3.201994 3.834557 6.119974 4.612842 3.872318 34 H 2.647508 4.584983 5.105700 6.003119 4.137294 35 H 6.396340 4.855751 5.746933 4.889909 6.521389 36 H 6.154768 5.777783 4.339045 6.393338 6.578678 37 H 7.004308 4.627605 5.941669 5.361533 7.592480 38 H 3.701551 5.678137 5.130479 5.604608 3.168741 39 H 4.705677 7.289031 3.369156 7.430923 4.301069 40 H 4.995282 8.488560 2.159433 9.961138 6.273252 41 H 5.779876 9.434885 2.139223 9.848321 5.540077 42 H 1.080634 6.926475 5.144387 8.160076 3.147575 43 H 7.610333 1.079206 9.807575 2.942074 8.491258 44 H 3.132766 8.509977 6.183726 8.503871 1.080562 45 H 9.030756 2.733194 11.337995 2.159269 9.483282 46 H 7.265139 4.026331 8.837785 2.141366 6.942086 47 H 10.738882 5.071797 13.186820 3.402283 10.810953 48 H 9.323974 5.888746 11.129054 3.401798 8.685152 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452819 2.453876 1.434278 32 H 6.808584 6.135681 8.073652 7.512902 8.385551 33 H 5.714903 4.877206 6.800885 6.111541 6.975124 34 H 7.044269 6.433027 8.253212 7.736638 8.562598 35 H 6.212264 4.690089 7.152712 5.873140 7.011012 36 H 7.674949 6.365827 8.732611 7.602644 8.704887 37 H 6.501455 5.569707 7.601709 6.818383 7.743749 38 H 6.939703 5.223823 7.781754 6.292921 7.503818 39 H 8.818129 7.022850 9.700407 8.095771 9.382657 40 H 11.127614 10.211735 12.360962 11.540405 12.554140 41 H 11.225888 9.498078 12.158855 10.577520 11.867498 42 H 9.157686 8.441470 10.260299 9.624675 10.476342 43 H 2.919309 4.307852 4.252977 5.307682 5.288934 44 H 9.647156 8.110051 10.342859 8.920573 10.012785 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292569 3.274581 0.000000 34 H 9.925505 2.612032 1.778364 0.000000 35 H 8.257602 3.057096 4.236951 4.729411 0.000000 36 H 9.988285 2.501876 4.715122 4.538875 1.774128 37 H 9.058930 2.479462 4.852991 4.875061 1.772712 38 H 8.669436 4.038252 2.590204 3.468254 3.464096 39 H 10.533645 4.296503 4.529730 4.590442 3.534881 40 H 13.915546 4.479590 6.133071 4.638599 6.465446 41 H 13.016431 5.775423 6.598263 6.122231 5.566844 42 H 11.746091 4.901652 3.585884 2.547582 6.828782 43 H 6.629021 5.152919 4.678671 5.370239 5.910131 44 H 10.984884 6.968269 4.767689 5.189341 7.121371 45 H 4.580975 6.840427 5.933986 7.074739 6.670531 46 H 4.598005 5.564141 4.373570 5.917218 3.842642 47 H 2.671442 8.952587 7.697017 9.098656 8.168308 48 H 2.673004 8.039926 6.590061 8.252864 6.095054 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973560 4.807039 0.000000 39 H 3.136750 4.686482 2.431166 0.000000 40 H 4.982747 6.165463 6.055314 4.945804 0.000000 41 H 4.509618 6.275374 4.785728 2.500557 4.291370 42 H 6.422539 7.178483 4.529594 5.371332 4.634931 43 H 6.812817 5.587283 6.673660 8.349931 9.327403 44 H 7.261952 8.341004 3.693477 4.687902 7.088109 45 H 7.980191 6.702397 7.475575 9.324011 11.166234 46 H 5.540262 4.967507 4.298728 6.001557 9.453435 47 H 9.715438 8.510026 8.816630 10.758863 13.264917 48 H 7.851207 7.238191 6.365992 8.066141 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241068 0.000000 43 H 10.479566 7.592956 0.000000 44 H 5.807360 4.162743 9.320959 0.000000 45 H 11.662270 9.216624 2.261772 10.139940 0.000000 46 H 8.478425 7.876615 4.774550 7.340656 4.286961 47 H 13.210022 11.081553 4.705397 11.281177 2.454514 48 H 10.520709 10.016770 6.327695 8.865395 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425907185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3131 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2308 1785. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001336 -0.000000967 2 9 0.000000164 -0.000001182 -0.000000119 3 9 -0.000000193 0.000000372 -0.000000049 4 8 0.000000045 0.000000619 0.000000240 5 7 -0.000000061 -0.000000322 0.000001446 6 7 -0.000000119 -0.000000196 -0.000000624 7 7 -0.000000207 0.000000152 0.000001900 8 7 -0.000000314 -0.000000613 0.000002391 9 7 -0.000000288 0.000001217 -0.000000053 10 6 -0.000000175 -0.000000029 0.000000250 11 6 0.000000085 -0.000000240 -0.000000796 12 6 0.000000103 -0.000000649 0.000000573 13 6 -0.000000033 0.000000062 -0.000000030 14 6 0.000000009 0.000000518 -0.000001226 15 6 0.000000189 -0.000000364 -0.000000813 16 6 0.000000170 -0.000000370 -0.000000343 17 6 -0.000000095 0.000000775 0.000000217 18 6 0.000000235 -0.000000406 -0.000000605 19 6 -0.000000142 -0.000000427 -0.000000235 20 6 -0.000000173 0.000000893 0.000000131 21 6 0.000000034 -0.000001130 0.000001586 22 6 0.000000198 -0.000001220 -0.000000849 23 6 0.000000206 0.000000298 0.000000289 24 6 0.000000073 -0.000000093 -0.000000567 25 6 -0.000000036 0.000000093 0.000002134 26 6 0.000000183 -0.000000378 -0.000000700 27 6 -0.000000044 0.000000645 -0.000000414 28 6 0.000000011 -0.000000099 -0.000000615 29 6 -0.000000126 0.000000979 -0.000000180 30 6 -0.000000098 0.000000575 -0.000000264 31 6 -0.000000014 0.000001159 -0.000000229 32 1 0.000000254 -0.000000642 -0.000000917 33 1 0.000000019 -0.000000655 0.000000622 34 1 0.000000152 -0.000001068 0.000000383 35 1 -0.000000029 0.000000889 -0.000001110 36 1 0.000000045 0.000000651 -0.000001267 37 1 0.000000133 0.000000294 -0.000001843 38 1 -0.000000243 0.000000682 0.000000755 39 1 -0.000000224 0.000001253 0.000000284 40 1 0.000000189 -0.000000843 -0.000000211 41 1 -0.000000221 0.000001423 0.000000255 42 1 0.000000048 -0.000001370 0.000001540 43 1 0.000000343 -0.000001593 -0.000000939 44 1 -0.000000358 0.000000552 0.000002718 45 1 0.000000240 -0.000000985 -0.000000859 46 1 -0.000000085 0.000000919 -0.000000237 47 1 0.000000111 -0.000000359 -0.000000635 48 1 -0.000000244 0.000001547 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000742 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 0.000000057 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 20 83 DE= -4.27D-11 DEPred=-4.21D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00151 0.00169 0.00307 0.00330 0.00565 Eigenvalues --- 0.00594 0.00999 0.01168 0.01526 0.01656 Eigenvalues --- 0.01840 0.01916 0.01999 0.02113 0.02121 Eigenvalues --- 0.02173 0.02186 0.02206 0.02209 0.02228 Eigenvalues --- 0.02229 0.02237 0.02246 0.02264 0.02277 Eigenvalues --- 0.02303 0.02311 0.02341 0.02477 0.02504 Eigenvalues --- 0.02551 0.02816 0.02921 0.03584 0.03949 Eigenvalues --- 0.04941 0.04968 0.05318 0.05484 0.05598 Eigenvalues --- 0.05677 0.05893 0.06098 0.06611 0.06978 Eigenvalues --- 0.07507 0.08245 0.08329 0.09444 0.12389 Eigenvalues --- 0.13417 0.14557 0.15181 0.15901 0.15982 Eigenvalues --- 0.15992 0.15998 0.16001 0.16003 0.16010 Eigenvalues --- 0.16019 0.16056 0.16151 0.16628 0.16916 Eigenvalues --- 0.17948 0.19200 0.20969 0.21834 0.22078 Eigenvalues --- 0.22611 0.22786 0.23172 0.23788 0.24098 Eigenvalues --- 0.24344 0.24631 0.24801 0.24943 0.24995 Eigenvalues --- 0.25258 0.25831 0.26271 0.26871 0.27783 Eigenvalues --- 0.27904 0.28837 0.29348 0.31133 0.31547 Eigenvalues --- 0.32177 0.32733 0.34083 0.34519 0.34630 Eigenvalues --- 0.34721 0.34791 0.34842 0.34975 0.35259 Eigenvalues --- 0.35498 0.35510 0.35541 0.35621 0.35696 Eigenvalues --- 0.35736 0.35750 0.35834 0.35978 0.36166 Eigenvalues --- 0.36381 0.39557 0.42148 0.42675 0.42835 Eigenvalues --- 0.43054 0.43707 0.45069 0.45805 0.46424 Eigenvalues --- 0.46825 0.47109 0.47682 0.48067 0.48307 Eigenvalues --- 0.48758 0.49493 0.50046 0.51043 0.51882 Eigenvalues --- 0.52921 0.53470 0.55639 0.56467 0.61593 Eigenvalues --- 0.63370 0.67164 1.29673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.02146550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58471 0.41529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 -0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90869 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 -0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A81 2.09232 0.00000 -0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 0.00000 0.00000 3.12367 D3 -0.00470 -0.00000 -0.00000 0.00000 0.00000 -0.00470 D4 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 -0.00000 0.00000 -0.00001 -0.00001 -2.80332 D6 -0.72204 0.00000 0.00000 -0.00001 -0.00000 -0.72204 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D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D103 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 -0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 -0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000033 0.000004 NO Predicted change in Energy=-1.970090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741695 -1.756055 2.566252 2 9 0 -3.543379 -1.064401 1.751915 3 9 0 -7.013221 -1.084962 -1.384344 4 8 0 -0.862911 0.247620 -1.285232 5 7 0 -2.102867 2.038666 0.692645 6 7 0 1.537951 -1.033564 0.245852 7 7 0 -1.813343 2.731630 -0.432855 8 7 0 -3.461668 3.752067 0.709185 9 7 0 8.616660 1.011315 -1.643861 10 6 0 -1.550183 -0.226183 -0.152437 11 6 0 -0.892476 -1.580428 0.255421 12 6 0 -1.404839 0.801798 0.992786 13 6 0 -3.031916 -0.458058 -0.478806 14 6 0 -0.804404 -2.536387 -0.938038 15 6 0 0.471521 -1.408346 0.874404 16 6 0 -3.957968 -0.864484 0.476857 17 6 0 -3.518063 -0.274822 -1.772118 18 6 0 2.642583 -0.990285 1.071782 19 6 0 -5.295655 -1.082360 0.208403 20 6 0 -4.853725 -0.481083 -2.094469 21 6 0 -3.089142 2.662014 1.353817 22 6 0 2.397828 -1.348095 2.366191 23 6 0 -5.720265 -0.881224 -1.093541 24 6 0 3.937130 -0.570122 0.504536 25 6 0 -2.655626 3.746363 -0.377853 26 6 0 5.120654 -0.636138 1.247400 27 6 0 3.989612 -0.091643 -0.808321 28 6 0 6.324527 -0.230031 0.700061 29 6 0 5.189469 0.316104 -1.365581 30 6 0 6.364504 0.249909 -0.612532 31 6 0 7.610715 0.671233 -1.184022 32 1 0 -1.541912 -2.019596 1.016997 33 1 0 -0.345652 1.026699 1.126240 34 1 0 -1.811768 0.414544 1.925208 35 1 0 -0.142162 -2.124418 -1.698800 36 1 0 -1.790164 -2.697935 -1.378334 37 1 0 -0.409410 -3.502328 -0.616002 38 1 0 -1.040503 1.204241 -1.362697 39 1 0 -2.815927 0.030295 -2.537550 40 1 0 -5.977898 -1.396756 0.987566 41 1 0 -5.224083 -0.337056 -3.102014 42 1 0 -3.493192 2.294103 2.286101 43 1 0 3.083708 -1.388983 3.198406 44 1 0 -2.683409 4.505147 -1.146676 45 1 0 5.108721 -1.015366 2.262823 46 1 0 3.073025 -0.043972 -1.382773 47 1 0 7.237107 -0.285421 1.282115 48 1 0 5.221917 0.687574 -2.383328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416264 0.000000 3 F 8.729049 4.677216 0.000000 4 O 4.628542 4.258001 6.293800 0.000000 5 N 5.099200 3.581362 6.179200 2.942335 0.000000 6 N 2.557395 5.299914 8.705327 3.122465 4.784744 7 N 5.971782 4.709150 6.520003 2.792879 1.353061 8 N 7.173309 4.928725 6.355568 4.797123 2.186860 9 N 9.348714 12.794781 15.771966 9.517043 11.019209 10 C 3.870979 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841101 12 C 3.691343 2.938082 6.376877 2.406276 1.451610 13 C 5.019693 2.367564 4.130835 2.419275 2.910165 14 C 3.908886 4.111517 6.391810 2.806184 5.027549 15 C 1.748212 4.124044 7.824824 3.031000 4.306089 16 C 5.219895 1.355589 3.584306 3.731101 3.451992 17 C 6.257879 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223680 9.963738 4.401865 5.642480 19 C 6.516357 2.335214 2.342410 4.863025 4.491012 20 C 7.393010 4.105110 2.352099 4.136722 4.656647 21 C 5.971989 3.775048 6.077479 4.213073 1.341063 22 C 1.717332 5.979611 10.134278 5.148943 5.875981 23 C 7.477723 3.587340 1.340824 4.990484 4.980140 24 C 3.983455 7.599887 11.123989 5.187713 6.582000 25 C 7.105360 5.335491 6.583567 4.034646 2.089913 26 C 4.708382 8.689270 12.424107 6.557309 7.722797 27 C 4.970611 8.015424 11.062587 4.887691 6.626418 28 C 6.081071 9.958822 13.526684 7.471868 8.727429 29 C 6.287753 9.374817 12.282873 6.053300 7.770565 30 C 6.763471 10.270549 13.466295 7.258654 8.752115 31 C 8.193882 11.663874 14.730371 8.484811 9.987263 32 H 2.772095 2.336315 6.047743 3.301752 4.109667 33 H 3.316576 3.871644 7.430923 2.586449 2.073617 34 H 3.412127 2.283810 6.344822 3.351883 2.059544 35 H 4.371220 4.959772 6.956350 2.513381 5.186005 36 H 4.780921 3.942163 5.466447 3.089460 5.179009 37 H 3.808051 4.623016 7.074201 3.836097 5.939947 38 H 5.232230 4.594772 6.396427 0.976045 2.459536 39 H 6.472752 4.486319 4.493435 2.330194 3.869906 40 H 6.911894 2.573242 2.606735 5.833754 5.187000 41 H 8.350647 5.187911 2.590514 4.760501 5.457608 42 H 5.866560 3.401091 6.105804 4.884761 2.130107 43 H 2.453443 6.790874 11.092430 6.193325 6.702848 44 H 8.044863 6.337290 7.074820 4.632488 3.131080 45 H 4.439775 8.667310 12.658916 7.060044 7.987463 46 H 4.895010 7.392181 10.139823 3.947927 5.952697 47 H 6.782488 10.818798 14.519680 8.513853 9.642819 48 H 7.109293 9.848861 12.403163 6.198750 8.058506 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606620 10.640065 12.606925 0.000000 10 C 3.216686 2.982708 4.496959 10.349900 0.000000 11 C 2.491210 4.462686 5.936510 10.037334 1.559778 12 C 3.547742 2.433841 3.607640 10.364663 1.545770 13 C 4.662620 3.414842 4.395584 11.798548 1.534867 14 C 3.024351 5.387502 7.022753 10.091621 2.551548 15 C 1.293372 4.906010 6.490542 8.862263 2.557185 16 C 5.503369 4.284745 4.648961 12.889427 2.569216 17 C 5.496469 3.706542 4.730315 12.203365 2.549174 18 C 1.379944 5.997654 7.738427 6.860810 4.434168 19 C 6.833883 5.204251 5.194803 14.190379 3.858991 20 C 6.829045 4.725084 5.264776 13.560294 3.840554 21 C 6.024523 2.196521 1.320053 12.195765 3.602621 22 C 2.309579 6.497136 7.942985 7.766673 4.815492 23 C 7.382336 5.362208 5.460630 14.471765 4.324852 24 C 2.457185 6.696881 8.571197 5.386515 5.537193 25 C 6.389272 1.319905 1.353287 11.668235 4.129642 26 C 3.741231 7.889577 9.654132 4.826546 6.828446 27 C 2.830042 6.464220 8.520476 4.829515 5.580109 28 C 4.874760 8.733834 10.565359 3.505536 7.920721 29 C 4.213301 7.466198 9.536910 3.508047 6.869403 30 C 5.067519 8.548006 10.515023 2.591444 7.942331 31 C 6.467560 9.675864 11.647894 1.157166 9.262373 32 H 3.324527 4.974926 6.090345 10.929921 2.141021 33 H 2.927068 2.737094 4.160664 9.380657 2.157689 34 H 4.017197 3.305957 3.916624 11.038410 2.189878 35 H 2.791848 5.289298 7.165933 9.303376 2.824368 36 H 4.060106 5.511320 6.982420 11.051291 2.769471 37 H 3.260338 6.392715 7.981143 10.143934 3.499911 38 H 3.774074 1.948026 4.079969 9.663182 1.941807 39 H 5.275924 3.568211 4.980949 11.509349 2.712315 40 H 7.561087 6.033630 5.737533 15.024125 4.719588 41 H 7.577496 5.307957 5.861081 13.982507 4.712732 42 H 6.367761 3.225841 2.147864 12.796041 4.009189 43 H 3.351606 7.358438 8.687264 7.734503 5.835511 44 H 7.101854 2.100456 2.148729 11.838311 4.965702 45 H 4.101086 8.319954 9.929440 5.628077 7.127222 46 H 2.447073 5.699377 7.841454 5.649220 4.787586 47 H 5.840714 9.693006 11.449600 3.485115 8.903814 48 H 4.842160 7.581384 9.713876 3.489398 7.188405 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531652 3.902830 3.080935 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839551 4.480424 17 C 3.565001 3.642736 1.393762 3.629644 4.919933 18 C 3.675780 4.427123 5.906566 4.279197 2.219740 19 C 4.431508 4.393604 2.446737 4.857969 5.814649 20 C 4.735191 4.803306 2.435136 4.686001 6.167030 21 C 4.902054 2.535276 3.618927 6.123398 5.429180 22 C 3.916048 4.579143 6.194214 4.752289 2.437154 23 C 5.061238 5.080180 2.790016 5.189358 6.518349 24 C 4.940433 5.536893 7.038972 5.331919 3.584672 25 C 5.646631 3.480458 4.222433 6.573719 6.157777 26 C 6.167126 6.686893 8.335220 6.594952 4.727565 27 C 5.213715 5.756937 7.038800 5.382954 4.116095 28 C 7.355707 7.803426 9.433173 7.669700 5.972981 29 C 6.573777 7.020163 8.305231 6.651767 5.500027 30 C 7.534405 7.952630 9.424002 7.698224 6.299845 31 C 8.913262 9.275545 10.725587 9.009082 7.715559 32 H 1.092992 2.824825 2.626011 2.152476 2.108997 33 H 2.802580 1.090994 3.463624 4.143342 2.580821 34 H 2.759203 1.088562 2.833633 4.233315 3.104919 35 H 2.162840 4.171538 3.551876 1.089514 2.740573 36 H 2.173435 4.244858 2.714433 1.091641 3.442831 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224067 2.417230 2.740479 3.772053 3.757187 39 H 3.754302 3.879389 2.126869 3.632152 4.951609 40 H 5.141137 5.074105 3.422018 5.636644 6.450422 41 H 5.619712 5.714106 3.420740 5.390122 7.028475 42 H 5.089143 2.874171 3.928342 6.399866 5.605352 43 H 4.950541 5.459975 7.196483 5.791728 3.496410 44 H 6.496733 4.463948 5.020051 7.290912 7.000553 45 H 6.353214 6.880519 8.607967 6.893770 4.856518 46 H 4.557366 5.139053 6.185380 4.630807 3.704617 47 H 8.295858 8.714871 10.420340 8.640707 6.870251 48 H 7.035101 7.438083 8.547833 6.985652 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822992 0.000000 19 C 1.381646 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736323 4.310505 6.802316 4.494553 4.988335 22 C 6.648278 7.298992 1.365074 7.994770 8.557699 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800658 1.474503 9.251725 9.167436 25 C 4.866882 4.342546 7.253158 5.534439 5.064555 26 C 9.114124 9.158356 2.509402 10.477506 10.520474 27 C 8.087830 7.571503 2.481297 9.393159 8.944856 28 C 10.304468 10.148412 3.777946 11.661768 11.525005 29 C 9.405529 8.737024 3.759524 10.694436 10.101115 30 C 10.439448 9.964192 4.269391 11.764701 11.339275 31 C 11.787763 11.184390 5.703651 13.099172 12.550657 32 H 2.731915 3.837782 4.309580 3.952571 4.797535 33 H 4.128813 4.489837 3.605653 5.458304 5.741872 34 H 2.887872 4.129999 4.747960 4.162404 5.119907 35 H 4.569605 3.850077 4.088665 5.593014 5.005590 36 H 3.391555 3.002029 5.344940 4.173282 3.848725 37 H 4.554648 4.627864 4.298097 5.514642 5.573663 38 H 4.021839 2.914371 4.930290 5.079687 4.232785 39 H 3.345376 1.082579 6.623005 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669612 4.803034 7.064666 4.355020 5.361166 43 H 7.567504 8.338516 2.208185 8.902127 9.583405 44 H 5.752678 4.892436 7.967905 6.315085 5.520061 45 H 9.242147 9.552516 2.738804 10.605478 10.886771 46 H 7.318902 6.606612 2.665639 8.581660 7.970630 47 H 11.238926 11.180436 4.653034 12.603892 12.554992 48 H 9.739601 8.814025 4.626658 10.975840 10.147303 21 22 23 24 25 21 C 0.000000 22 C 6.871151 0.000000 23 C 5.046475 8.836920 0.000000 24 C 7.780520 2.537805 9.793668 0.000000 25 C 2.088642 7.682492 5.596319 7.929382 0.000000 26 C 8.848157 3.028590 11.093494 1.398905 9.072943 27 C 7.897230 3.766958 9.746103 1.398316 7.686013 28 C 9.869574 4.409651 12.195003 2.419412 9.880120 29 C 9.024069 4.948630 10.978611 2.418901 8.619037 30 C 9.952699 5.211615 12.147119 2.795074 9.676933 31 C 11.175454 6.622378 13.421376 4.229351 10.747283 32 H 4.942149 4.218150 4.817561 5.690650 6.035913 33 H 3.201997 3.834554 6.119973 4.612871 3.872319 34 H 2.647507 4.584982 5.105704 6.003142 4.137294 35 H 6.396335 4.855757 5.746922 4.889903 6.521386 36 H 6.154758 5.777786 4.339037 6.393331 6.578675 37 H 7.004303 4.627610 5.941667 5.361516 7.592478 38 H 3.701550 5.678129 5.130476 5.604620 3.168742 39 H 4.705670 7.289024 3.369156 7.430920 4.301064 40 H 4.995264 8.488567 2.159434 9.961146 6.273239 41 H 5.779864 9.434882 2.139224 9.848318 5.540067 42 H 1.080634 6.926481 5.144369 8.160114 3.147575 43 H 7.610333 1.079206 9.807577 2.942074 8.491252 44 H 3.132766 8.509973 6.183714 8.503905 1.080562 45 H 9.030746 2.733191 11.337995 2.159269 9.483266 46 H 7.265232 4.026333 8.837794 2.141366 6.942186 47 H 10.738898 5.071796 13.186820 3.402283 10.810964 48 H 9.324075 5.888748 11.129063 3.401798 8.685264 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808585 6.135678 8.073652 7.512899 8.385549 33 H 5.714911 4.877267 6.800903 6.111602 6.975165 34 H 7.044277 6.433072 8.253227 7.736685 8.562631 35 H 6.212270 4.690062 7.152713 5.873114 7.011000 36 H 7.674952 6.365806 8.732611 7.602623 8.704875 37 H 6.501455 5.569664 7.601701 6.818338 7.743721 38 H 6.939702 5.223860 7.781760 6.292961 7.503842 39 H 8.818123 7.022853 9.700402 8.095774 9.382657 40 H 11.127620 10.211748 12.360970 11.540419 12.554152 41 H 11.225883 9.498076 12.158850 10.577518 11.867494 42 H 9.157705 8.441540 10.260331 9.624753 10.476402 43 H 2.919306 4.307855 4.252976 5.307685 5.288936 44 H 9.647166 8.110128 10.342885 8.920662 10.012846 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292613 3.274581 0.000000 34 H 9.925542 2.612031 1.778364 0.000000 35 H 8.257588 3.057096 4.236956 4.729413 0.000000 36 H 9.988271 2.501875 4.715125 4.538874 1.774128 37 H 9.058899 2.479464 4.852994 4.875063 1.772712 38 H 8.669463 4.038252 2.590203 3.468255 3.464095 39 H 10.533646 4.296507 4.529728 4.590446 3.534871 40 H 13.915559 4.479595 6.133071 4.638601 6.465437 41 H 13.016427 5.775428 6.598262 6.122235 5.566830 42 H 11.746158 4.901644 3.585889 2.547582 6.828775 43 H 6.629024 5.152919 4.678664 5.370235 5.910137 44 H 10.984957 6.968268 4.767689 5.189341 7.121370 45 H 4.580975 6.840430 5.933973 7.074729 6.670549 46 H 4.598005 5.564138 4.373652 5.917278 3.842598 47 H 2.671442 8.952587 7.697024 9.098662 8.168315 48 H 2.673005 8.039923 6.590136 8.252924 6.095016 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973565 4.807039 0.000000 39 H 3.136752 4.686481 2.431164 0.000000 40 H 4.982737 6.165462 6.055311 4.945805 0.000000 41 H 4.509615 6.275371 4.785725 2.500557 4.291371 42 H 6.422525 7.178476 4.529593 5.371324 4.634910 43 H 6.812821 5.587290 6.673649 8.349924 9.327410 44 H 7.261952 8.341003 3.693478 4.687898 7.088096 45 H 7.980205 6.702416 7.475561 9.324003 11.166238 46 H 5.540230 4.967446 4.298785 6.001565 9.453451 47 H 9.715443 8.510027 8.816630 10.758857 13.264923 48 H 7.851176 7.238133 6.366046 8.066148 11.880371 41 42 43 44 45 41 H 0.000000 42 H 6.241055 0.000000 43 H 10.479563 7.592960 0.000000 44 H 5.807349 4.162743 9.320952 0.000000 45 H 11.662265 9.216618 2.261765 10.139923 0.000000 46 H 8.478425 7.876703 4.774555 7.340760 4.286962 47 H 13.210016 11.081573 4.705395 11.281188 2.454513 48 H 10.520708 10.016868 6.327699 8.865514 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421078882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000288 -0.000001401 -0.000001020 2 9 0.000000137 -0.000001118 -0.000000400 3 9 -0.000000033 0.000000387 0.000000023 4 8 -0.000000093 0.000000664 0.000000195 5 7 0.000000054 -0.000000593 0.000001200 6 7 0.000000213 0.000000032 -0.000000703 7 7 -0.000000206 0.000000152 0.000001769 8 7 -0.000000221 -0.000000348 0.000002187 9 7 -0.000000043 0.000001373 -0.000000151 10 6 -0.000000025 0.000000068 0.000000027 11 6 0.000000106 -0.000000210 -0.000000609 12 6 -0.000000021 -0.000000493 0.000000620 13 6 -0.000000046 0.000000107 -0.000000025 14 6 0.000000100 0.000000388 -0.000001297 15 6 0.000000067 -0.000000522 -0.000000626 16 6 0.000000018 -0.000000524 0.000000125 17 6 -0.000000125 0.000000778 0.000000177 18 6 0.000000042 -0.000000530 -0.000000742 19 6 0.000000271 -0.000000381 0.000000032 20 6 -0.000000142 0.000000900 0.000000178 21 6 0.000000078 -0.000001098 0.000001782 22 6 0.000000270 -0.000001133 -0.000000863 23 6 -0.000000130 0.000000326 -0.000000175 24 6 0.000000034 -0.000000058 -0.000000579 25 6 -0.000000250 0.000000073 0.000002371 26 6 0.000000185 -0.000000458 -0.000000653 27 6 -0.000000039 0.000000654 -0.000000350 28 6 0.000000123 -0.000000098 -0.000000537 29 6 -0.000000101 0.000001019 -0.000000176 30 6 -0.000000025 0.000000674 -0.000000404 31 6 -0.000000435 0.000000901 -0.000000021 32 1 0.000000183 -0.000000598 -0.000000958 33 1 0.000000017 -0.000000657 0.000000649 34 1 0.000000128 -0.000001188 0.000000409 35 1 -0.000000030 0.000000919 -0.000001107 36 1 0.000000029 0.000000664 -0.000001263 37 1 0.000000096 0.000000335 -0.000001799 38 1 -0.000000178 0.000000660 0.000000811 39 1 -0.000000199 0.000001220 0.000000301 40 1 0.000000103 -0.000000852 -0.000000241 41 1 -0.000000247 0.000001410 0.000000279 42 1 0.000000031 -0.000001437 0.000001617 43 1 0.000000307 -0.000001593 -0.000000954 44 1 -0.000000286 0.000000463 0.000002705 45 1 0.000000229 -0.000000994 -0.000000951 46 1 -0.000000094 0.000000919 -0.000000191 47 1 0.000000098 -0.000000368 -0.000000699 48 1 -0.000000241 0.000001566 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000743 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 0.000000052 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 20 84 DE= 3.00D-11 DEPred=-1.97D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00126 0.00206 0.00297 0.00325 0.00544 Eigenvalues --- 0.00580 0.01000 0.01170 0.01525 0.01653 Eigenvalues --- 0.01836 0.01902 0.02002 0.02110 0.02121 Eigenvalues --- 0.02173 0.02186 0.02204 0.02211 0.02227 Eigenvalues --- 0.02228 0.02237 0.02246 0.02264 0.02278 Eigenvalues --- 0.02303 0.02311 0.02341 0.02477 0.02498 Eigenvalues --- 0.02546 0.02811 0.02930 0.03592 0.03954 Eigenvalues --- 0.04945 0.04955 0.05270 0.05483 0.05602 Eigenvalues --- 0.05684 0.05895 0.06084 0.06612 0.06908 Eigenvalues --- 0.07503 0.08247 0.08332 0.09470 0.12345 Eigenvalues --- 0.13925 0.14566 0.15281 0.15956 0.15990 Eigenvalues --- 0.15991 0.15998 0.16001 0.16005 0.16010 Eigenvalues --- 0.16026 0.16060 0.16149 0.16715 0.16923 Eigenvalues --- 0.17924 0.19153 0.20867 0.21869 0.22214 Eigenvalues --- 0.22677 0.22817 0.23195 0.23787 0.24106 Eigenvalues --- 0.24359 0.24647 0.24815 0.24958 0.24994 Eigenvalues --- 0.25241 0.25836 0.26219 0.26882 0.27837 Eigenvalues --- 0.28029 0.28835 0.29411 0.31159 0.31554 Eigenvalues --- 0.32166 0.32771 0.34105 0.34560 0.34629 Eigenvalues --- 0.34745 0.34799 0.34850 0.34994 0.35256 Eigenvalues --- 0.35505 0.35513 0.35551 0.35622 0.35692 Eigenvalues --- 0.35733 0.35797 0.35836 0.35979 0.36170 Eigenvalues --- 0.36389 0.40040 0.42190 0.42766 0.42872 Eigenvalues --- 0.43180 0.44132 0.45118 0.45865 0.46581 Eigenvalues --- 0.46837 0.47133 0.47780 0.48087 0.48311 Eigenvalues --- 0.48782 0.49616 0.50082 0.51033 0.52021 Eigenvalues --- 0.53026 0.53440 0.55618 0.56460 0.61694 Eigenvalues --- 0.63691 0.67242 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.80435198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37530 0.62470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30364 -0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 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0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000028 0.000004 NO Predicted change in Energy=-1.917624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756037 2.566267 2 9 0 -3.543389 -1.064398 1.751914 3 9 0 -7.013210 -1.084974 -1.384367 4 8 0 -0.862904 0.247624 -1.285218 5 7 0 -2.102875 2.038671 0.692647 6 7 0 1.537952 -1.033559 0.245860 7 7 0 -1.813333 2.731640 -0.432846 8 7 0 -3.461693 3.752059 0.709160 9 7 0 8.616658 1.011304 -1.643880 10 6 0 -1.550182 -0.226179 -0.152426 11 6 0 -0.892475 -1.580422 0.255439 12 6 0 -1.404847 0.801805 0.992796 13 6 0 -3.031913 -0.458058 -0.478803 14 6 0 -0.804404 -2.536388 -0.938014 15 6 0 0.471523 -1.408336 0.874418 16 6 0 -3.957970 -0.864485 0.476854 17 6 0 -3.518053 -0.274824 -1.772120 18 6 0 2.642587 -0.990279 1.071787 19 6 0 -5.295655 -1.082365 0.208392 20 6 0 -4.853712 -0.481090 -2.094478 21 6 0 -3.089171 2.662008 1.353797 22 6 0 2.397836 -1.348082 2.366198 23 6 0 -5.720257 -0.881233 -1.093556 24 6 0 3.937133 -0.570121 0.504534 25 6 0 -2.655627 3.746365 -0.377860 26 6 0 5.120667 -0.636183 1.247379 27 6 0 3.989604 -0.091602 -0.808308 28 6 0 6.324539 -0.230079 0.700036 29 6 0 5.189459 0.316143 -1.365572 30 6 0 6.364505 0.249904 -0.612543 31 6 0 7.610713 0.671225 -1.184037 32 1 0 -1.541910 -2.019585 1.017018 33 1 0 -0.345662 1.026707 1.126257 34 1 0 -1.811782 0.414552 1.925215 35 1 0 -0.142164 -2.124424 -1.698780 36 1 0 -1.790165 -2.697940 -1.378307 37 1 0 -0.409409 -3.502326 -0.615973 38 1 0 -1.040494 1.204245 -1.362684 39 1 0 -2.815912 0.030294 -2.537547 40 1 0 -5.977902 -1.396761 0.987550 41 1 0 -5.224064 -0.337065 -3.102026 42 1 0 -3.493239 2.294090 2.286072 43 1 0 3.083718 -1.388964 3.198411 44 1 0 -2.683399 4.505150 -1.146682 45 1 0 5.108742 -1.015447 2.262789 46 1 0 3.073009 -0.043897 -1.382746 47 1 0 7.237126 -0.285505 1.282074 48 1 0 5.221899 0.687646 -2.383308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628537 4.258001 6.293799 0.000000 5 N 5.099204 3.581364 6.179202 2.942334 0.000000 6 N 2.557396 5.299922 8.705324 3.122458 4.784751 7 N 5.971778 4.709159 6.520020 2.792882 1.353061 8 N 7.173319 4.928719 6.355550 4.797115 2.186860 9 N 9.348713 12.794791 15.771953 9.517034 11.019221 10 C 3.870981 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691347 2.938083 6.376878 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910165 14 C 3.908885 4.111509 6.391800 2.806189 5.027549 15 C 1.748212 4.124053 7.824826 3.030994 4.306092 16 C 5.219907 1.355589 3.584307 3.731101 3.451994 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223693 9.963738 4.401857 5.642490 19 C 6.516371 2.335213 2.342410 4.863025 4.491014 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972001 3.775038 6.077459 4.213066 1.341063 22 C 1.717333 5.979629 10.134286 5.148936 5.875990 23 C 7.477734 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599900 11.123985 5.187705 6.582012 25 C 7.105361 5.335494 6.583572 4.034643 2.089913 26 C 4.708382 8.689291 12.424108 6.557308 7.722831 27 C 4.970610 8.015426 11.062575 4.887674 6.626404 28 C 6.081071 9.958842 13.526682 7.471865 8.727461 29 C 6.287752 9.374820 12.282859 6.053285 7.770554 30 C 6.763470 10.270560 13.466286 7.258646 8.752127 31 C 8.193881 11.663884 14.730360 8.484803 9.987275 32 H 2.772096 2.336316 6.047749 3.301753 4.109664 33 H 3.316573 3.871644 7.430924 2.586450 2.073617 34 H 3.412139 2.283810 6.344822 3.351883 2.059544 35 H 4.371219 4.959766 6.956334 2.513386 5.186007 36 H 4.780920 3.942149 5.466434 3.089470 5.179008 37 H 3.808048 4.623009 7.074194 3.836101 5.939947 38 H 5.232223 4.594774 6.396431 0.976045 2.459534 39 H 6.472752 4.486319 4.493435 2.330193 3.869904 40 H 6.911911 2.573242 2.606735 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760500 5.457608 42 H 5.866581 3.401071 6.105768 4.884752 2.130107 43 H 2.453444 6.790894 11.092440 6.193318 6.702857 44 H 8.044860 6.337295 7.074832 4.632486 3.131080 45 H 4.439775 8.667338 12.658922 7.060047 7.987515 46 H 4.895009 7.392174 10.139806 3.947900 5.952657 47 H 6.782488 10.818823 14.519681 8.513854 9.642865 48 H 7.109292 9.848857 12.403143 6.198730 8.058479 6 7 8 9 10 6 N 0.000000 7 N 5.086106 0.000000 8 N 6.936371 2.250005 0.000000 9 N 7.606620 10.640059 12.606946 0.000000 10 C 3.216686 2.982713 4.496952 10.349900 0.000000 11 C 2.491210 4.462689 5.936505 10.037334 1.559778 12 C 3.547752 2.433840 3.607640 10.364676 1.545770 13 C 4.662618 3.414853 4.395571 11.798543 1.534867 14 C 3.024349 5.387509 7.022744 10.091619 2.551549 15 C 1.293372 4.906007 6.490545 8.862263 2.557185 16 C 5.503372 4.284756 4.648950 12.889428 2.569216 17 C 5.496463 3.706555 4.730297 12.203351 2.549174 18 C 1.379944 5.997651 7.738443 6.860809 4.434169 19 C 6.833884 5.204266 5.194789 14.190377 3.858991 20 C 6.829039 4.725099 5.264756 13.560278 3.840554 21 C 6.024534 2.196521 1.320054 12.195791 3.602613 22 C 2.309579 6.497131 7.943002 7.766671 4.815494 23 C 7.382333 5.362224 5.460612 14.471755 4.324852 24 C 2.457185 6.696877 8.571216 5.386514 5.537194 25 C 6.389273 1.319905 1.353287 11.668238 4.129641 26 C 3.741229 7.889596 9.654183 4.826546 6.828454 27 C 2.830045 6.464189 8.520461 4.829514 5.580101 28 C 4.874759 8.733851 10.565407 3.505536 7.920728 29 C 4.213303 7.466171 9.536900 3.508047 6.869396 30 C 5.067519 8.548001 10.515044 2.591444 7.942331 31 C 6.467560 9.675859 11.647915 1.157166 9.262373 32 H 3.324527 4.974928 6.090338 10.929920 2.141021 33 H 2.927080 2.737088 4.160668 9.380675 2.157689 34 H 4.017210 3.305957 3.916624 11.038429 2.189878 35 H 2.791846 5.289305 7.165926 9.303374 2.824369 36 H 4.060104 5.511331 6.982407 11.051289 2.769473 37 H 3.260334 6.392720 7.981135 10.143931 3.499912 38 H 3.774065 1.948028 4.079963 9.663171 1.941808 39 H 5.275915 3.568222 4.980931 11.509330 2.712315 40 H 7.561090 6.033644 5.737522 15.024127 4.719589 41 H 7.577487 5.307972 5.861060 13.982484 4.712732 42 H 6.367778 3.225841 2.147864 12.796080 4.009177 43 H 3.351606 7.358431 8.687284 7.734500 5.835513 44 H 7.101851 2.100456 2.148729 11.838304 4.965702 45 H 4.101081 8.319989 9.929513 5.628078 7.127235 46 H 2.447078 5.699321 7.841408 5.649219 4.787568 47 H 5.840711 9.693034 11.449667 3.485115 8.903825 48 H 4.842163 7.581339 9.713843 3.489397 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839543 4.480428 17 C 3.565002 3.642736 1.393762 3.629641 4.919931 18 C 3.675780 4.427135 5.906567 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857959 5.814653 20 C 4.735191 4.803306 2.435136 4.685995 6.167029 21 C 4.902048 2.535276 3.618911 6.123389 5.429185 22 C 3.916048 4.579153 6.194219 4.752287 2.437154 23 C 5.061238 5.080181 2.790016 5.189349 6.518351 24 C 4.940433 5.536907 7.038971 5.331916 3.584672 25 C 5.646630 3.480457 4.222434 6.573719 6.157776 26 C 6.167123 6.686924 8.335226 6.594936 4.727563 27 C 5.213717 5.756931 7.038790 5.382966 4.116096 28 C 7.355704 7.803454 9.433177 7.669687 5.972980 29 C 6.573779 7.020160 8.305222 6.651777 5.500028 30 C 7.534404 7.952643 9.423999 7.698221 6.299845 31 C 8.913261 9.275559 10.725583 9.009079 7.715559 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143345 2.580824 34 H 2.759203 1.088562 2.833633 4.233314 3.104929 35 H 2.162840 4.171542 3.551868 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772058 3.757180 39 H 3.754303 3.879389 2.126869 3.632152 4.951605 40 H 5.141136 5.074106 3.422019 5.636633 6.450428 41 H 5.619713 5.714106 3.420740 5.390117 7.028473 42 H 5.089134 2.874171 3.928317 6.399851 5.605361 43 H 4.950541 5.459984 7.196488 5.791726 3.496410 44 H 6.496733 4.463948 5.020055 7.290914 7.000550 45 H 6.353208 6.880562 8.607977 6.893743 4.856514 46 H 4.557371 5.139028 6.185363 4.630835 3.704620 47 H 8.295855 8.714908 10.420347 8.640687 6.870249 48 H 7.035104 7.438069 8.547818 6.985671 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822987 0.000000 19 C 1.381645 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736308 4.310485 6.802336 4.494536 4.988314 22 C 6.648289 7.298992 1.365074 7.994781 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900637 7.800651 1.474503 9.251728 9.167428 25 C 4.866885 4.342545 7.253161 5.534443 5.064556 26 C 9.114136 9.158353 2.509402 10.477515 10.520470 27 C 8.087826 7.571487 2.481297 9.393153 8.944840 28 C 10.304478 10.148407 3.777946 11.661775 11.524999 29 C 9.405524 8.737007 3.759524 10.694429 10.101097 30 C 10.439451 9.964181 4.269390 11.764701 11.339262 31 C 11.787765 11.184377 5.703650 13.099171 12.550642 32 H 2.731918 3.837788 4.309580 3.952576 4.797541 33 H 4.128814 4.489837 3.605667 5.458305 5.741873 34 H 2.887873 4.129998 4.747978 4.162404 5.119907 35 H 4.569595 3.850067 4.088663 5.593001 5.005577 36 H 3.391542 3.002028 5.344937 4.173267 3.848720 37 H 4.554642 4.627863 4.298091 5.514634 5.573659 38 H 4.021841 2.914374 4.930281 5.079690 4.232789 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630478 1.082310 3.406048 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669584 4.803006 7.064696 4.354987 5.361132 43 H 7.567518 8.338517 2.208185 8.902141 9.583408 44 H 5.752685 4.892440 7.967903 6.315095 5.520069 45 H 9.242165 9.552517 2.738803 10.605493 10.886771 46 H 7.318890 6.606590 2.665639 8.581647 7.970609 47 H 11.238940 11.180433 4.653033 12.603903 12.554988 48 H 9.739591 8.814004 4.626658 10.975827 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046455 8.836927 0.000000 24 C 7.780544 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596323 7.929386 0.000000 26 C 8.848210 3.028591 11.093496 1.398905 9.072975 27 C 7.897223 3.766956 9.746091 1.398316 7.685985 28 C 9.869625 4.409651 12.195002 2.419412 9.880149 29 C 9.024067 4.948628 10.978598 2.418901 8.619013 30 C 9.952725 5.211614 12.147111 2.795073 9.676936 31 C 11.175480 6.622376 13.421367 4.229350 10.747286 32 H 4.942140 4.218151 4.817567 5.690650 6.035911 33 H 3.202003 3.834561 6.119974 4.612888 3.872317 34 H 2.647508 4.585000 5.105704 6.003161 4.137294 35 H 6.396328 4.855755 5.746907 4.889900 6.521386 36 H 6.154743 5.777783 4.339025 6.393328 6.578676 37 H 7.004294 4.627605 5.941661 5.361510 7.592478 38 H 3.701543 5.678120 5.130480 5.604610 3.168739 39 H 4.705651 7.289020 3.369156 7.430907 4.301061 40 H 4.995249 8.488582 2.159434 9.961153 6.273245 41 H 5.779842 9.434881 2.139224 9.848306 5.540068 42 H 1.080634 6.926514 5.144334 8.160148 3.147575 43 H 7.610357 1.079206 9.807587 2.942073 8.491254 44 H 3.132766 8.509971 6.183724 8.503901 1.080562 45 H 9.030820 2.733194 11.338001 2.159269 9.483317 46 H 7.265195 4.026331 8.837777 2.141366 6.942129 47 H 10.738966 5.071797 13.186823 3.402283 10.811009 48 H 9.324052 5.888746 11.129044 3.401798 8.685218 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714947 4.877263 6.800938 6.111602 6.975183 34 H 7.044314 6.433073 8.253262 7.736689 8.562651 35 H 6.212254 4.690076 7.152699 5.873126 7.010997 36 H 7.674937 6.365817 8.732598 7.602632 8.704873 37 H 6.501430 5.569681 7.601680 6.818353 7.743717 38 H 6.939705 5.223834 7.781761 6.292937 7.503832 39 H 8.818114 7.022833 9.700391 8.095753 9.382640 40 H 11.127633 10.211745 12.360982 11.540416 12.554155 41 H 11.225874 9.498056 12.158838 10.577496 11.867476 42 H 9.157770 8.441543 10.260394 9.624761 10.476439 43 H 2.919309 4.307851 4.252977 5.307681 5.288934 44 H 9.647190 8.110092 10.342906 8.920627 10.012841 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292632 3.274574 0.000000 34 H 9.925561 2.612025 1.778364 0.000000 35 H 8.257586 3.057097 4.236965 4.729415 0.000000 36 H 9.988269 2.501875 4.715128 4.538869 1.774128 37 H 9.058895 2.479464 4.852996 4.875062 1.772712 38 H 8.669453 4.038252 2.590201 3.468254 3.464100 39 H 10.533627 4.296512 4.529728 4.590445 3.534864 40 H 13.915561 4.479599 6.133072 4.638602 6.465424 41 H 13.016407 5.775435 6.598262 6.122234 5.566817 42 H 11.746195 4.901630 3.585899 2.547582 6.828764 43 H 6.629021 5.152921 4.678669 5.370254 5.910136 44 H 10.984950 6.968268 4.767686 5.189341 7.121372 45 H 4.580975 6.840424 5.934022 7.074780 6.670522 46 H 4.598004 5.564143 4.373626 5.917261 3.842631 47 H 2.671442 8.952584 7.697068 9.098706 8.168295 48 H 2.673004 8.039927 6.590125 8.252916 6.095038 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973575 4.807043 0.000000 39 H 3.136759 4.686482 2.431167 0.000000 40 H 4.982719 6.165453 6.055314 4.945805 0.000000 41 H 4.509612 6.275368 4.785729 2.500557 4.291371 42 H 6.422500 7.178462 4.529585 5.371299 4.634879 43 H 6.812819 5.587286 6.673639 8.349919 9.327429 44 H 7.261957 8.341005 3.693476 4.687899 7.088107 45 H 7.980180 6.702374 7.475573 9.323998 11.166257 46 H 5.540255 4.967485 4.298741 6.001539 9.453441 47 H 9.715424 8.509995 8.816638 10.758848 13.264939 48 H 7.851195 7.238160 6.366013 8.066121 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241021 0.000000 43 H 10.479563 7.592998 0.000000 44 H 5.807357 4.162743 9.320947 0.000000 45 H 11.662260 9.216705 2.261775 10.139968 0.000000 46 H 8.478402 7.876676 4.774550 7.340694 4.286962 47 H 13.210006 11.081654 4.705398 11.281226 2.454514 48 H 10.520682 10.016856 6.327694 8.865457 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420232650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2789 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1623 723. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000228 -0.000001394 -0.000000988 2 9 0.000000223 -0.000001148 -0.000000184 3 9 0.000000027 0.000000409 0.000000047 4 8 -0.000000158 0.000000571 0.000000295 5 7 -0.000000216 -0.000000551 0.000001430 6 7 0.000000109 0.000000027 -0.000000592 7 7 -0.000000083 0.000000110 0.000001278 8 7 0.000000118 -0.000000754 0.000002499 9 7 -0.000000056 0.000001369 -0.000000111 10 6 0.000000068 -0.000000057 -0.000000061 11 6 0.000000052 -0.000000092 -0.000000762 12 6 0.000000128 -0.000000724 0.000000575 13 6 0.000000000 0.000000166 -0.000000008 14 6 0.000000078 0.000000421 -0.000001320 15 6 0.000000237 -0.000000498 -0.000000709 16 6 -0.000000052 -0.000000492 -0.000000116 17 6 -0.000000130 0.000000788 0.000000207 18 6 -0.000000024 -0.000000494 -0.000000852 19 6 0.000000130 -0.000000367 -0.000000106 20 6 -0.000000189 0.000000869 0.000000234 21 6 -0.000000150 -0.000000611 0.000001753 22 6 0.000000255 -0.000001196 -0.000000749 23 6 -0.000000103 0.000000314 -0.000000078 24 6 0.000000129 -0.000000079 -0.000000560 25 6 -0.000000427 0.000000110 0.000002479 26 6 0.000000255 -0.000000362 -0.000000711 27 6 -0.000000044 0.000000622 -0.000000425 28 6 -0.000000005 0.000000063 -0.000000804 29 6 0.000000204 0.000000923 0.000000014 30 6 0.000000123 0.000000729 -0.000000441 31 6 -0.000000686 0.000000810 0.000000041 32 1 0.000000154 -0.000000640 -0.000000908 33 1 0.000000075 -0.000000608 0.000000651 34 1 0.000000076 -0.000001197 0.000000446 35 1 -0.000000036 0.000000931 -0.000001065 36 1 0.000000027 0.000000651 -0.000001270 37 1 0.000000118 0.000000313 -0.000001813 38 1 -0.000000153 0.000000726 0.000000810 39 1 -0.000000174 0.000001212 0.000000295 40 1 0.000000141 -0.000000842 -0.000000261 41 1 -0.000000236 0.000001418 0.000000288 42 1 0.000000096 -0.000001386 0.000001511 43 1 0.000000330 -0.000001588 -0.000000940 44 1 -0.000000298 0.000000449 0.000002688 45 1 0.000000190 -0.000000931 -0.000000867 46 1 -0.000000158 0.000000821 -0.000000214 47 1 0.000000054 -0.000000288 -0.000000671 48 1 -0.000000248 0.000001472 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000107 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 20 85 DE= -7.73D-12 DEPred=-1.92D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00265 0.00339 0.00458 0.00558 Eigenvalues --- 0.00626 0.01008 0.01241 0.01535 0.01669 Eigenvalues --- 0.01837 0.01941 0.02006 0.02114 0.02122 Eigenvalues --- 0.02174 0.02188 0.02210 0.02215 0.02228 Eigenvalues --- 0.02229 0.02237 0.02248 0.02266 0.02279 Eigenvalues --- 0.02304 0.02311 0.02341 0.02475 0.02526 Eigenvalues --- 0.02549 0.02848 0.02964 0.03709 0.03985 Eigenvalues --- 0.04968 0.04989 0.05467 0.05542 0.05598 Eigenvalues --- 0.05673 0.05890 0.06146 0.06607 0.06971 Eigenvalues --- 0.07540 0.08331 0.08357 0.09444 0.12229 Eigenvalues --- 0.13518 0.14549 0.15283 0.15932 0.15991 Eigenvalues --- 0.15992 0.15998 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16056 0.16158 0.16662 0.16920 Eigenvalues --- 0.18184 0.19373 0.20912 0.21957 0.22092 Eigenvalues --- 0.22621 0.22748 0.23272 0.23826 0.24100 Eigenvalues --- 0.24469 0.24625 0.24794 0.24865 0.25035 Eigenvalues --- 0.25250 0.25828 0.26285 0.26821 0.27763 Eigenvalues --- 0.27934 0.28890 0.29410 0.31277 0.31587 Eigenvalues --- 0.32257 0.32812 0.34151 0.34543 0.34647 Eigenvalues --- 0.34735 0.34850 0.34954 0.35008 0.35352 Eigenvalues --- 0.35500 0.35510 0.35559 0.35622 0.35693 Eigenvalues --- 0.35737 0.35774 0.35863 0.35983 0.36178 Eigenvalues --- 0.36505 0.39743 0.42123 0.42340 0.42917 Eigenvalues --- 0.43224 0.43569 0.45117 0.45816 0.46392 Eigenvalues --- 0.46952 0.47102 0.47654 0.48094 0.48320 Eigenvalues --- 0.48956 0.49476 0.50124 0.51026 0.52049 Eigenvalues --- 0.52833 0.53658 0.55740 0.56493 0.61680 Eigenvalues --- 0.63147 0.67240 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.96051250D-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: 0.47338 0.52662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 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1.89087 A36 1.98288 0.00000 -0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 -0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 -0.00000 1.99961 A46 2.07314 0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 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0.00000 0.00367 D25 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D26 0.00752 0.00000 -0.00000 -0.00000 -0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D28 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D30 -0.90063 -0.00000 0.00000 0.00000 0.00001 -0.90062 D31 1.26410 0.00000 0.00000 0.00000 0.00001 1.26410 D32 -2.97024 -0.00000 0.00000 0.00000 0.00001 -2.97023 D33 -2.96997 0.00000 0.00000 0.00000 0.00001 -2.96996 D34 -0.80525 0.00000 0.00001 0.00000 0.00001 -0.80524 D35 1.24360 0.00000 0.00000 0.00000 0.00001 1.24361 D36 1.19270 0.00000 0.00000 0.00000 0.00001 1.19271 D37 -2.92576 0.00000 0.00001 0.00000 0.00001 -2.92576 D38 -0.87692 -0.00000 0.00000 0.00000 0.00001 -0.87691 D39 1.17505 0.00000 0.00000 -0.00000 0.00000 1.17505 D40 -0.91070 0.00000 0.00000 -0.00000 -0.00000 -0.91070 D41 -3.01251 0.00000 0.00000 -0.00000 -0.00000 -3.01251 D42 -3.05806 -0.00000 0.00000 -0.00000 0.00000 -3.05806 D43 1.13938 -0.00000 0.00000 -0.00000 -0.00000 1.13938 D44 -0.96244 0.00000 0.00000 -0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 -0.00000 -0.00000 -0.94852 D46 -3.03427 0.00000 0.00000 -0.00000 -0.00000 -3.03427 D47 1.14710 0.00000 0.00000 -0.00000 -0.00000 1.14710 D48 -3.08592 0.00000 0.00000 -0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13956 -0.00000 0.00000 -0.00000 0.00000 1.13956 D51 -1.99548 -0.00000 0.00000 -0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07201 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10919 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01847 D60 -3.11947 -0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 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0.00000 0.00167 D80 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D87 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 D89 -3.02422 -0.00000 -0.00002 -0.00001 -0.00004 -3.02425 D90 0.11827 -0.00000 -0.00002 -0.00001 -0.00004 0.11823 D91 0.12373 -0.00000 -0.00002 -0.00001 -0.00004 0.12370 D92 -3.01697 -0.00000 -0.00002 -0.00001 -0.00004 -3.01700 D93 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D103 0.00561 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.090524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756063 2.566253 2 9 0 -3.543381 -1.064398 1.751916 3 9 0 -7.013220 -1.084961 -1.384346 4 8 0 -0.862909 0.247616 -1.285231 5 7 0 -2.102863 2.038667 0.692642 6 7 0 1.537949 -1.033563 0.245855 7 7 0 -1.813334 2.731630 -0.432857 8 7 0 -3.461662 3.752070 0.709177 9 7 0 8.616653 1.011326 -1.643862 10 6 0 -1.550182 -0.226184 -0.152436 11 6 0 -0.892478 -1.580430 0.255426 12 6 0 -1.404838 0.801798 0.992786 13 6 0 -3.031916 -0.458058 -0.478805 14 6 0 -0.804406 -2.536392 -0.938031 15 6 0 0.471520 -1.408348 0.874407 16 6 0 -3.957969 -0.864483 0.476858 17 6 0 -3.518062 -0.274824 -1.772118 18 6 0 2.642582 -0.990287 1.071783 19 6 0 -5.295656 -1.082358 0.208403 20 6 0 -4.853723 -0.481085 -2.094470 21 6 0 -3.089140 2.662017 1.353810 22 6 0 2.397830 -1.348102 2.366191 23 6 0 -5.720265 -0.881224 -1.093542 24 6 0 3.937129 -0.570122 0.504536 25 6 0 -2.655617 3.746364 -0.377858 26 6 0 5.120655 -0.636147 1.247396 27 6 0 3.989607 -0.091631 -0.808317 28 6 0 6.324527 -0.230037 0.700057 29 6 0 5.189462 0.316119 -1.365577 30 6 0 6.364500 0.249915 -0.612533 31 6 0 7.610709 0.671242 -1.184023 32 1 0 -1.541914 -2.019594 1.017002 33 1 0 -0.345651 1.026696 1.126241 34 1 0 -1.811769 0.414546 1.925207 35 1 0 -0.142163 -2.124426 -1.698794 36 1 0 -1.790166 -2.697939 -1.378327 37 1 0 -0.409415 -3.502332 -0.615992 38 1 0 -1.040500 1.204237 -1.362698 39 1 0 -2.815924 0.030292 -2.537550 40 1 0 -5.977900 -1.396752 0.987565 41 1 0 -5.224081 -0.337059 -3.102015 42 1 0 -3.493193 2.294106 2.286094 43 1 0 3.083711 -1.388993 3.198405 44 1 0 -2.683396 4.505147 -1.146682 45 1 0 5.108724 -1.015384 2.262816 46 1 0 3.073018 -0.043953 -1.382765 47 1 0 7.237108 -0.285434 1.282107 48 1 0 5.221908 0.687598 -2.383320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416270 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099207 3.581363 6.179202 2.942335 0.000000 6 N 2.557395 5.299913 8.705325 3.122462 4.784739 7 N 5.971787 4.709153 6.520009 2.792879 1.353061 8 N 7.173318 4.928727 6.355570 4.797121 2.186860 9 N 9.348713 12.794779 15.771959 9.517036 11.019197 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691350 2.938083 6.376878 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111516 6.391809 2.806185 5.027549 15 C 1.748212 4.124045 7.824824 3.030999 4.306089 16 C 5.219899 1.355589 3.584306 3.731101 3.451994 17 C 6.257882 3.611493 3.608715 2.749516 3.664707 18 C 2.536379 6.223681 9.963737 4.401862 5.642478 19 C 6.516362 2.335213 2.342410 4.863025 4.491014 20 C 7.393013 4.105110 2.352099 4.136722 4.656649 21 C 5.971998 3.775048 6.077479 4.213072 1.341063 22 C 1.717332 5.979615 10.134280 5.148944 5.875985 23 C 7.477727 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599887 11.123986 5.187709 6.581995 25 C 7.105367 5.335494 6.583573 4.034645 2.089913 26 C 4.708383 8.689272 12.424106 6.557307 7.722797 27 C 4.970611 8.015421 11.062582 4.887684 6.626405 28 C 6.081071 9.958823 13.526682 7.471864 8.727426 29 C 6.287753 9.374814 12.282868 6.053293 7.770550 30 C 6.763471 10.270547 13.466291 7.258648 8.752106 31 C 8.193882 11.663871 14.730366 8.484804 9.987252 32 H 2.772095 2.336315 6.047743 3.301752 4.109666 33 H 3.316581 3.871643 7.430924 2.586450 2.073617 34 H 3.412136 2.283809 6.344821 3.351883 2.059544 35 H 4.371216 4.959772 6.956349 2.513383 5.186006 36 H 4.780918 3.942161 5.466445 3.089461 5.179009 37 H 3.808044 4.623013 7.074199 3.836099 5.939947 38 H 5.232233 4.594772 6.396427 0.976045 2.459535 39 H 6.472754 4.486319 4.493435 2.330193 3.869906 40 H 6.911899 2.573242 2.606734 5.833754 5.187003 41 H 8.350650 5.187911 2.590514 4.760501 5.457610 42 H 5.866571 3.401090 6.105801 4.884760 2.130107 43 H 2.453443 6.790879 11.092432 6.193327 6.702854 44 H 8.044868 6.337293 7.074827 4.632487 3.131079 45 H 4.439775 8.667315 12.658917 7.060044 7.987469 46 H 4.895010 7.392175 10.139817 3.947917 5.952677 47 H 6.782488 10.818801 14.519679 8.513851 9.642820 48 H 7.109293 9.848855 12.403156 6.198740 8.058486 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640048 12.606909 0.000000 10 C 3.216683 2.982709 4.496959 10.349895 0.000000 11 C 2.491210 4.462687 5.936510 10.037333 1.559778 12 C 3.547739 2.433841 3.607640 10.364656 1.545770 13 C 4.662618 3.414845 4.395584 11.798543 1.534867 14 C 3.024352 5.387504 7.022752 10.091623 2.551549 15 C 1.293372 4.906008 6.490542 8.862262 2.557185 16 C 5.503368 4.284748 4.648962 12.889423 2.569216 17 C 5.496467 3.706546 4.730315 12.203358 2.549174 18 C 1.379944 5.997650 7.738425 6.860810 4.434167 19 C 6.833881 5.204256 5.194805 14.190375 3.858991 20 C 6.829043 4.725089 5.264776 13.560287 3.840554 21 C 6.024519 2.196521 1.320053 12.195753 3.602620 22 C 2.309579 6.497137 7.942990 7.766672 4.815494 23 C 7.382334 5.362213 5.460631 14.471759 4.324852 24 C 2.457185 6.696872 8.571191 5.386514 5.537191 25 C 6.389266 1.319905 1.353287 11.668216 4.129642 26 C 3.741231 7.889574 9.654133 4.826545 6.828445 27 C 2.830043 6.464202 8.520460 4.829514 5.580103 28 C 4.874760 8.733828 10.565356 3.505535 7.920720 29 C 4.213301 7.466179 9.536892 3.508047 6.869397 30 C 5.067518 8.547992 10.515011 2.591444 7.942327 31 C 6.467559 9.675848 11.647880 1.157166 9.262368 32 H 3.324527 4.974926 6.090344 10.929920 2.141021 33 H 2.927063 2.737094 4.160664 9.380650 2.157689 34 H 4.017195 3.305957 3.916624 11.038405 2.189878 35 H 2.791848 5.289300 7.165933 9.303377 2.824369 36 H 4.060106 5.511322 6.982420 11.051292 2.769471 37 H 3.260341 6.392716 7.981142 10.143940 3.499911 38 H 3.774069 1.948026 4.079968 9.663171 1.941807 39 H 5.275921 3.568214 4.980948 11.509341 2.712315 40 H 7.561087 6.033635 5.737536 15.024122 4.719589 41 H 7.577493 5.307961 5.861082 13.982499 4.712732 42 H 6.367759 3.225841 2.147864 12.796033 4.009187 43 H 3.351606 7.358441 8.687272 7.734502 5.835514 44 H 7.101847 2.100456 2.148729 11.838288 4.965702 45 H 4.101085 8.319956 9.929448 5.628077 7.127224 46 H 2.447073 5.699353 7.841432 5.649220 4.787577 47 H 5.840713 9.693002 11.449601 3.485114 8.903814 48 H 4.842160 7.581359 9.713851 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480424 17 C 3.565001 3.642736 1.393762 3.629645 4.919933 18 C 3.675780 4.427123 5.906566 4.279196 2.219739 19 C 4.431508 4.393605 2.446737 4.857967 5.814649 20 C 4.735191 4.803306 2.435136 4.686001 6.167030 21 C 4.902053 2.535276 3.618925 6.123397 5.429180 22 C 3.916048 4.579147 6.194216 4.752287 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518350 24 C 4.940433 5.536891 7.038970 5.331920 3.584672 25 C 5.646631 3.480457 4.222435 6.573720 6.157776 26 C 6.167126 6.686895 8.335220 6.594950 4.727565 27 C 5.213715 5.756928 7.038795 5.382959 4.116095 28 C 7.355706 7.803426 9.433172 7.669700 5.972981 29 C 6.573777 7.020153 8.305226 6.651772 5.500027 30 C 7.534404 7.952624 9.423998 7.698225 6.299845 31 C 8.913261 9.275539 10.725582 9.009083 7.715559 32 H 1.092992 2.824824 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143341 2.580820 34 H 2.759202 1.088562 2.833632 4.233314 3.104921 35 H 2.162840 4.171539 3.551876 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224067 2.417230 2.740480 3.772054 3.757186 39 H 3.754302 3.879389 2.126869 3.632153 4.951608 40 H 5.141137 5.074106 3.422019 5.636643 6.450423 41 H 5.619712 5.714106 3.420740 5.390122 7.028475 42 H 5.089141 2.874171 3.928339 6.399864 5.605352 43 H 4.950540 5.459981 7.196485 5.791725 3.496410 44 H 6.496733 4.463948 5.020054 7.290913 7.000551 45 H 6.353213 6.880525 8.607968 6.893765 4.856518 46 H 4.557366 5.139040 6.185373 4.630816 3.704617 47 H 8.295858 8.714873 10.420339 8.640705 6.870250 48 H 7.035101 7.438070 8.547825 6.985659 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822990 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736323 4.310503 6.802316 4.494553 4.988334 22 C 6.648281 7.298993 1.365074 7.994772 8.557700 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800655 1.474503 9.251723 9.167434 25 C 4.866885 4.342548 7.253154 5.534443 5.064558 26 C 9.114125 9.158354 2.509402 10.477506 10.520472 27 C 8.087826 7.571497 2.481297 9.393155 8.944851 28 C 10.304468 10.148409 3.777946 11.661767 11.525002 29 C 9.405524 8.737017 3.759524 10.694431 10.101109 30 C 10.439445 9.964187 4.269391 11.764698 11.339270 31 C 11.787759 11.184383 5.703650 13.099168 12.550651 32 H 2.731914 3.837783 4.309580 3.952571 4.797535 33 H 4.128813 4.489837 3.605652 5.458304 5.741873 34 H 2.887872 4.129998 4.747961 4.162403 5.119906 35 H 4.569605 3.850078 4.088664 5.593013 5.005590 36 H 3.391554 3.002030 5.344939 4.173280 3.848725 37 H 4.554647 4.627864 4.298097 5.514640 5.573662 38 H 4.021839 2.914371 4.930287 5.079687 4.232785 39 H 3.345376 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669609 4.803031 7.064668 4.355017 5.361162 43 H 7.567508 8.338518 2.208185 8.902130 9.583406 44 H 5.752682 4.892439 7.967900 6.315091 5.520067 45 H 9.242150 9.552516 2.738804 10.605481 10.886771 46 H 7.318896 6.606605 2.665639 8.581654 7.970623 47 H 11.238927 11.180433 4.653034 12.603892 12.554989 48 H 9.739595 8.814017 4.626657 10.975833 10.147295 21 22 23 24 25 21 C 0.000000 22 C 6.871157 0.000000 23 C 5.046475 8.836922 0.000000 24 C 7.780516 2.537805 9.793666 0.000000 25 C 2.088642 7.682494 5.596324 7.929374 0.000000 26 C 8.848160 3.028591 11.093493 1.398905 9.072941 27 C 7.897216 3.766958 9.746098 1.398316 7.685994 28 C 9.869574 4.409651 12.195001 2.419412 9.880114 29 C 9.024054 4.948630 10.978606 2.418901 8.619016 30 C 9.952690 5.211615 12.147114 2.795073 9.676918 31 C 11.175444 6.622377 13.421371 4.229350 10.747266 32 H 4.942148 4.218150 4.817561 5.690650 6.035913 33 H 3.201998 3.834557 6.119974 4.612867 3.872319 34 H 2.647507 4.584988 5.105703 6.003141 4.137294 35 H 6.396335 4.855754 5.746921 4.889902 6.521388 36 H 6.154757 5.777784 4.339036 6.393332 6.578677 37 H 7.004302 4.627607 5.941666 5.361519 7.592479 38 H 3.701548 5.678130 5.130477 5.604614 3.168741 39 H 4.705668 7.289024 3.369156 7.430916 4.301065 40 H 4.995266 8.488570 2.159433 9.961146 6.273244 41 H 5.779862 9.434882 2.139224 9.848314 5.540071 42 H 1.080634 6.926489 5.144366 8.160112 3.147575 43 H 7.610341 1.079206 9.807580 2.942074 8.491256 44 H 3.132766 8.509974 6.183720 8.503894 1.080562 45 H 9.030755 2.733192 11.337996 2.159269 9.483270 46 H 7.265212 4.026333 8.837787 2.141366 6.942161 47 H 10.738902 5.071797 13.186819 3.402283 10.810962 48 H 9.324054 5.888748 11.129055 3.401798 8.685236 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385549 33 H 5.714912 4.877257 6.800903 6.111592 6.975160 34 H 7.044281 6.433066 8.253229 7.736678 8.562629 35 H 6.212267 4.690067 7.152711 5.873119 7.011000 36 H 7.674950 6.365810 8.732609 7.602626 8.704876 37 H 6.501454 5.569673 7.601702 6.818348 7.743726 38 H 6.939700 5.223849 7.781756 6.292948 7.503833 39 H 8.818120 7.022847 9.700398 8.095767 9.382650 40 H 11.127621 10.211745 12.360971 11.540416 12.554150 41 H 11.225880 9.498070 12.158846 10.577511 11.867488 42 H 9.157710 8.441529 10.260333 9.624741 10.476396 43 H 2.919307 4.307854 4.252977 5.307685 5.288936 44 H 9.647161 8.110107 10.342876 8.920637 10.012828 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292607 3.274578 0.000000 34 H 9.925538 2.612029 1.778364 0.000000 35 H 8.257589 3.057096 4.236957 4.729413 0.000000 36 H 9.988272 2.501876 4.715124 4.538873 1.774128 37 H 9.058905 2.479463 4.852993 4.875062 1.772712 38 H 8.669454 4.038251 2.590204 3.468254 3.464097 39 H 10.533638 4.296507 4.529729 4.590445 3.534872 40 H 13.915556 4.479595 6.133072 4.638601 6.465436 41 H 13.016420 5.775429 6.598262 6.122234 5.566830 42 H 11.746150 4.901641 3.585890 2.547581 6.828774 43 H 6.629023 5.152920 4.678668 5.370243 5.910134 44 H 10.984936 6.968268 4.767688 5.189341 7.121372 45 H 4.580975 6.840430 5.933979 7.074738 6.670543 46 H 4.598004 5.564138 4.373637 5.917267 3.842607 47 H 2.671442 8.952588 7.697027 9.098667 8.168311 48 H 2.673004 8.039923 6.590123 8.252913 6.095024 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807040 0.000000 39 H 3.136753 4.686481 2.431164 0.000000 40 H 4.982735 6.165460 6.055312 4.945805 0.000000 41 H 4.509615 6.275371 4.785725 2.500557 4.291370 42 H 6.422522 7.178474 4.529591 5.371321 4.634909 43 H 6.812818 5.587285 6.673651 8.349925 9.327415 44 H 7.261954 8.341004 3.693477 4.687900 7.088102 45 H 7.980201 6.702410 7.475562 9.324002 11.166242 46 H 5.540236 4.967460 4.298769 6.001556 9.453446 47 H 9.715440 8.510025 8.816627 10.758853 13.264925 48 H 7.851182 7.238146 6.366030 8.066138 11.880365 41 42 43 44 45 41 H 0.000000 42 H 6.241051 0.000000 43 H 10.479564 7.592970 0.000000 44 H 5.807355 4.162743 9.320954 0.000000 45 H 11.662264 9.216629 2.261767 10.139925 0.000000 46 H 8.478418 7.876685 4.774554 7.340732 4.286962 47 H 13.210012 11.081579 4.705396 11.281183 2.454513 48 H 10.520700 10.016850 6.327699 8.865482 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421909680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2387 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000286 -0.000001338 -0.000000995 2 9 0.000000169 -0.000001135 -0.000000262 3 9 -0.000000135 0.000000382 -0.000000018 4 8 -0.000000139 0.000000653 0.000000191 5 7 -0.000000025 -0.000000476 0.000001236 6 7 0.000000043 -0.000000090 -0.000000628 7 7 -0.000000240 0.000000097 0.000001933 8 7 -0.000000275 -0.000000422 0.000002239 9 7 -0.000000216 0.000001288 -0.000000070 10 6 -0.000000020 -0.000000012 0.000000192 11 6 0.000000099 -0.000000157 -0.000000726 12 6 0.000000028 -0.000000519 0.000000579 13 6 -0.000000065 0.000000063 0.000000006 14 6 0.000000035 0.000000463 -0.000001262 15 6 0.000000098 -0.000000481 -0.000000751 16 6 0.000000189 -0.000000443 -0.000000123 17 6 -0.000000115 0.000000788 0.000000194 18 6 0.000000219 -0.000000479 -0.000000573 19 6 -0.000000021 -0.000000398 -0.000000167 20 6 -0.000000140 0.000000895 0.000000136 21 6 0.000000181 -0.000001124 0.000001691 22 6 0.000000243 -0.000001162 -0.000000916 23 6 0.000000049 0.000000297 0.000000128 24 6 0.000000006 -0.000000086 -0.000000606 25 6 -0.000000130 0.000000051 0.000002252 26 6 0.000000151 -0.000000437 -0.000000706 27 6 -0.000000069 0.000000661 -0.000000332 28 6 0.000000054 -0.000000098 -0.000000585 29 6 -0.000000166 0.000000997 -0.000000162 30 6 -0.000000037 0.000000633 -0.000000295 31 6 -0.000000075 0.000001060 -0.000000211 32 1 0.000000211 -0.000000637 -0.000000934 33 1 -0.000000010 -0.000000646 0.000000639 34 1 0.000000134 -0.000001139 0.000000391 35 1 -0.000000027 0.000000909 -0.000001100 36 1 0.000000018 0.000000649 -0.000001278 37 1 0.000000128 0.000000293 -0.000001827 38 1 -0.000000126 0.000000684 0.000000776 39 1 -0.000000203 0.000001232 0.000000291 40 1 0.000000162 -0.000000847 -0.000000226 41 1 -0.000000237 0.000001417 0.000000268 42 1 -0.000000011 -0.000001416 0.000001615 43 1 0.000000316 -0.000001581 -0.000000963 44 1 -0.000000343 0.000000504 0.000002718 45 1 0.000000229 -0.000001015 -0.000000884 46 1 -0.000000098 0.000000924 -0.000000210 47 1 0.000000114 -0.000000377 -0.000000668 48 1 -0.000000236 0.000001572 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000741 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 0.000000051 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 20 86 DE= -3.73D-11 DEPred=-4.09D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00155 0.00302 0.00331 0.00532 Eigenvalues --- 0.00582 0.00991 0.01175 0.01530 0.01648 Eigenvalues --- 0.01840 0.01889 0.01991 0.02114 0.02121 Eigenvalues --- 0.02173 0.02184 0.02207 0.02211 0.02226 Eigenvalues --- 0.02229 0.02237 0.02246 0.02265 0.02279 Eigenvalues --- 0.02304 0.02311 0.02343 0.02477 0.02507 Eigenvalues --- 0.02545 0.02824 0.02938 0.03590 0.03972 Eigenvalues --- 0.04938 0.04966 0.05304 0.05480 0.05602 Eigenvalues --- 0.05680 0.05898 0.06110 0.06624 0.06953 Eigenvalues --- 0.07516 0.08312 0.08351 0.09445 0.12290 Eigenvalues --- 0.13966 0.14484 0.15435 0.15903 0.15990 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16010 Eigenvalues --- 0.16019 0.16062 0.16148 0.16692 0.16963 Eigenvalues --- 0.17992 0.19172 0.20956 0.21907 0.22201 Eigenvalues --- 0.22624 0.22850 0.23300 0.23791 0.24100 Eigenvalues --- 0.24375 0.24659 0.24747 0.24990 0.25020 Eigenvalues --- 0.25151 0.25829 0.26264 0.26906 0.27870 Eigenvalues --- 0.28114 0.28772 0.29433 0.31224 0.31570 Eigenvalues --- 0.32264 0.32760 0.34170 0.34554 0.34642 Eigenvalues --- 0.34748 0.34836 0.34912 0.35017 0.35313 Eigenvalues --- 0.35478 0.35513 0.35547 0.35623 0.35697 Eigenvalues --- 0.35742 0.35805 0.35851 0.35993 0.36165 Eigenvalues --- 0.36460 0.40218 0.42249 0.42848 0.42964 Eigenvalues --- 0.43120 0.44100 0.45170 0.45803 0.46509 Eigenvalues --- 0.46882 0.47134 0.47684 0.48082 0.48326 Eigenvalues --- 0.48852 0.49612 0.50159 0.51168 0.52160 Eigenvalues --- 0.53044 0.53537 0.55644 0.56471 0.61705 Eigenvalues --- 0.63682 0.67354 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.85953493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70130 0.29870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 -0.00000 1.89087 A36 1.98288 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0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.690995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756052 2.566258 2 9 0 -3.543383 -1.064403 1.751914 3 9 0 -7.013216 -1.084966 -1.384355 4 8 0 -0.862908 0.247620 -1.285226 5 7 0 -2.102869 2.038668 0.692645 6 7 0 1.537950 -1.033561 0.245857 7 7 0 -1.813333 2.731634 -0.432851 8 7 0 -3.461674 3.752066 0.709170 9 7 0 8.616655 1.011314 -1.643871 10 6 0 -1.550182 -0.226182 -0.152432 11 6 0 -0.892477 -1.580427 0.255431 12 6 0 -1.404843 0.801800 0.992791 13 6 0 -3.031915 -0.458058 -0.478804 14 6 0 -0.804405 -2.536390 -0.938026 15 6 0 0.471521 -1.408343 0.874411 16 6 0 -3.957969 -0.864486 0.476856 17 6 0 -3.518059 -0.274822 -1.772119 18 6 0 2.642584 -0.990284 1.071785 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853719 -0.481085 -2.094473 21 6 0 -3.089153 2.662013 1.353805 22 6 0 2.397832 -1.348093 2.366194 23 6 0 -5.720262 -0.881228 -1.093548 24 6 0 3.937131 -0.570121 0.504535 25 6 0 -2.655619 3.746365 -0.377857 26 6 0 5.120659 -0.636156 1.247390 27 6 0 3.989607 -0.091624 -0.808315 28 6 0 6.324531 -0.230049 0.700049 29 6 0 5.189462 0.316123 -1.365577 30 6 0 6.364502 0.249910 -0.612537 31 6 0 7.610711 0.671233 -1.184030 32 1 0 -1.541912 -2.019591 1.017008 33 1 0 -0.345657 1.026700 1.126250 34 1 0 -1.811777 0.414547 1.925211 35 1 0 -0.142163 -2.124423 -1.698789 36 1 0 -1.790165 -2.697939 -1.378320 37 1 0 -0.409411 -3.502329 -0.615986 38 1 0 -1.040496 1.204241 -1.362690 39 1 0 -2.815920 0.030296 -2.537548 40 1 0 -5.977900 -1.396760 0.987558 41 1 0 -5.224075 -0.337058 -3.102019 42 1 0 -3.493214 2.294099 2.286084 43 1 0 3.083713 -1.388981 3.198408 44 1 0 -2.683394 4.505150 -1.146680 45 1 0 5.108730 -1.015400 2.262808 46 1 0 3.073016 -0.043939 -1.382760 47 1 0 7.237114 -0.285455 1.282096 48 1 0 5.221906 0.687608 -2.383319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628541 4.258001 6.293799 0.000000 5 N 5.099205 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299916 8.705325 3.122461 4.784744 7 N 5.971782 4.709158 6.520015 2.792880 1.353061 8 N 7.173318 4.928728 6.355563 4.797118 2.186860 9 N 9.348713 12.794784 15.771957 9.517036 11.019208 10 C 3.870982 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691348 2.938084 6.376877 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910166 14 C 3.908884 4.111511 6.391806 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219902 1.355589 3.584306 3.731101 3.451995 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223686 9.963738 4.401860 5.642483 19 C 6.516365 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.971999 3.775048 6.077470 4.213069 1.341063 22 C 1.717333 5.979620 10.134282 5.148940 5.875987 23 C 7.477730 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599892 11.123986 5.187708 6.582003 25 C 7.105363 5.335498 6.583575 4.034644 2.089913 26 C 4.708383 8.689279 12.424107 6.557307 7.722809 27 C 4.970611 8.015423 11.062580 4.887681 6.626408 28 C 6.081072 9.958830 13.526682 7.471865 8.727440 29 C 6.287753 9.374817 12.282865 6.053291 7.770555 30 C 6.763471 10.270552 13.466289 7.258648 8.752116 31 C 8.193881 11.663876 14.730364 8.484804 9.987263 32 H 2.772095 2.336313 6.047746 3.301753 4.109666 33 H 3.316576 3.871643 7.430923 2.586451 2.073617 34 H 3.412138 2.283809 6.344819 3.351883 2.059544 35 H 4.371217 4.959768 6.956343 2.513383 5.186005 36 H 4.780919 3.942154 5.466441 3.089464 5.179008 37 H 3.808047 4.623010 7.074198 3.836099 5.939946 38 H 5.232227 4.594774 6.396431 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869903 40 H 6.911903 2.573242 2.606734 5.833754 5.187004 41 H 8.350651 5.187911 2.590514 4.760501 5.457607 42 H 5.866576 3.401086 6.105786 4.884756 2.130107 43 H 2.453443 6.790884 11.092436 6.193323 6.702854 44 H 8.044863 6.337298 7.074832 4.632486 3.131080 45 H 4.439776 8.667323 12.658919 7.060044 7.987484 46 H 4.895010 7.392176 10.139813 3.947912 5.952675 47 H 6.782488 10.818809 14.519680 8.513851 9.642836 48 H 7.109292 9.848857 12.403151 6.198738 8.058489 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640053 12.606925 0.000000 10 C 3.216685 2.982711 4.496956 10.349897 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364666 1.545770 13 C 4.662618 3.414849 4.395580 11.798543 1.534867 14 C 3.024351 5.387505 7.022749 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503369 4.284754 4.648961 12.889425 2.569216 17 C 5.496466 3.706550 4.730307 12.203355 2.549174 18 C 1.379944 5.997649 7.738432 6.860809 4.434168 19 C 6.833882 5.204262 5.194802 14.190376 3.858991 20 C 6.829042 4.725093 5.264767 13.560283 3.840554 21 C 6.024526 2.196521 1.320054 12.195771 3.602618 22 C 2.309579 6.497133 7.942994 7.766672 4.815493 23 C 7.382334 5.362219 5.460625 14.471758 4.324852 24 C 2.457185 6.696873 8.571201 5.386514 5.537193 25 C 6.389268 1.319905 1.353287 11.668225 4.129642 26 C 3.741230 7.889580 9.654150 4.826545 6.828448 27 C 2.830043 6.464199 8.520463 4.829514 5.580103 28 C 4.874759 8.733834 10.565374 3.505535 7.920723 29 C 4.213301 7.466178 9.536899 3.508047 6.869398 30 C 5.067518 8.547996 10.515025 2.591443 7.942329 31 C 6.467559 9.675852 11.647894 1.157166 9.262371 32 H 3.324527 4.974927 6.090343 10.929920 2.141021 33 H 2.927071 2.737091 4.160665 9.380663 2.157689 34 H 4.017203 3.305957 3.916624 11.038418 2.189878 35 H 2.791847 5.289301 7.165929 9.303374 2.824368 36 H 4.060105 5.511326 6.982415 11.051289 2.769472 37 H 3.260338 6.392717 7.981140 10.143934 3.499911 38 H 3.774066 1.948026 4.079965 9.663170 1.941808 39 H 5.275920 3.568215 4.980939 11.509337 2.712315 40 H 7.561088 6.033641 5.737535 15.024124 4.719589 41 H 7.577492 5.307965 5.861071 13.982493 4.712732 42 H 6.367768 3.225841 2.147864 12.796055 4.009183 43 H 3.351606 7.358435 8.687276 7.734502 5.835513 44 H 7.101847 2.100456 2.148729 11.838294 4.965703 45 H 4.101084 8.319964 9.929469 5.628077 7.127227 46 H 2.447075 5.699345 7.841428 5.649219 4.787576 47 H 5.840713 9.693011 11.449624 3.485115 8.903818 48 H 4.842160 7.581356 9.713853 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675780 4.427129 5.906566 4.279195 2.219740 19 C 4.431508 4.393605 2.446737 4.857963 5.814650 20 C 4.735192 4.803305 2.435136 4.686000 6.167030 21 C 4.902051 2.535276 3.618920 6.123394 5.429182 22 C 3.916048 4.579150 6.194217 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189355 6.518350 24 C 4.940433 5.536898 7.038971 5.331918 3.584672 25 C 5.646631 3.480457 4.222436 6.573720 6.157776 26 C 6.167125 6.686906 8.335222 6.594946 4.727565 27 C 5.213715 5.756933 7.038794 5.382959 4.116095 28 C 7.355706 7.803437 9.433174 7.669695 5.972981 29 C 6.573777 7.020160 8.305225 6.651772 5.500027 30 C 7.534404 7.952634 9.423999 7.698223 6.299845 31 C 8.913260 9.275549 10.725583 9.009080 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551873 1.089514 2.740573 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141136 5.074106 3.422018 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390122 7.028475 42 H 5.089139 2.874171 3.928330 6.399860 5.605357 43 H 4.950541 5.459982 7.196486 5.791726 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353212 6.880537 8.607971 6.893759 4.856517 46 H 4.557367 5.139040 6.185371 4.630819 3.704618 47 H 8.295857 8.714886 10.420342 8.640699 6.870250 48 H 7.035101 7.438075 8.547823 6.985660 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736319 4.310494 6.802325 4.494548 4.988324 22 C 6.648284 7.298993 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800654 1.474503 9.251725 9.167432 25 C 4.866888 4.342547 7.253155 5.534447 5.064558 26 C 9.114129 9.158354 2.509402 10.477509 10.520471 27 C 8.087827 7.571494 2.481297 9.393155 8.944847 28 C 10.304471 10.148408 3.777946 11.661770 11.525001 29 C 9.405525 8.737014 3.759524 10.694431 10.101105 30 C 10.439448 9.964185 4.269390 11.764699 11.339267 31 C 11.787762 11.184381 5.703650 13.099169 12.550648 32 H 2.731915 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605658 5.458304 5.741872 34 H 2.887871 4.129996 4.747970 4.162402 5.119905 35 H 4.569600 3.850074 4.088664 5.593007 5.005585 36 H 3.391548 3.002031 5.344938 4.173274 3.848724 37 H 4.554644 4.627865 4.298094 5.514637 5.573663 38 H 4.021842 2.914374 4.930283 5.079690 4.232788 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669600 4.803018 7.064681 4.355005 5.361147 43 H 7.567511 8.338518 2.208185 8.902134 9.583407 44 H 5.752687 4.892440 7.967899 6.315097 5.520069 45 H 9.242155 9.552517 2.738804 10.605485 10.886771 46 H 7.318894 6.606600 2.665639 8.581652 7.970618 47 H 11.238931 11.180433 4.653034 12.603896 12.554989 48 H 9.739594 8.814013 4.626657 10.975831 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046466 8.836924 0.000000 24 C 7.780528 2.537805 9.793666 0.000000 25 C 2.088642 7.682493 5.596326 7.929377 0.000000 26 C 8.848179 3.028591 11.093494 1.398905 9.072951 27 C 7.897223 3.766958 9.746096 1.398316 7.685993 28 C 9.869594 4.409652 12.195002 2.419412 9.880124 29 C 9.024063 4.948629 10.978603 2.418901 8.619017 30 C 9.952706 5.211615 12.147113 2.795073 9.676925 31 C 11.175460 6.622377 13.421369 4.229350 10.747274 32 H 4.942146 4.218150 4.817564 5.690650 6.035913 33 H 3.202000 3.834558 6.119973 4.612877 3.872318 34 H 2.647508 4.584994 5.105702 6.003152 4.137294 35 H 6.396331 4.855754 5.746915 4.889901 6.521386 36 H 6.154751 5.777784 4.339032 6.393330 6.578677 37 H 7.004299 4.627607 5.941664 5.361514 7.592478 38 H 3.701546 5.678124 5.130480 5.604611 3.168740 39 H 4.705658 7.289023 3.369156 7.430913 4.301061 40 H 4.995261 8.488574 2.159434 9.961149 6.273249 41 H 5.779851 9.434882 2.139224 9.848312 5.540069 42 H 1.080634 6.926500 5.144352 8.160129 3.147575 43 H 7.610348 1.079206 9.807583 2.942074 8.491254 44 H 3.132766 8.509970 6.183725 8.503895 1.080562 45 H 9.030778 2.733193 11.337998 2.159269 9.483282 46 H 7.265211 4.026332 8.837784 2.141366 6.942154 47 H 10.738925 5.071797 13.186820 3.402283 10.810976 48 H 9.324059 5.888747 11.129052 3.401798 8.685233 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714926 4.877264 6.800917 6.111601 6.975172 34 H 7.044295 6.433073 8.253244 7.736687 8.562641 35 H 6.212263 4.690068 7.152707 5.873119 7.010998 36 H 7.674946 6.365811 8.732605 7.602626 8.704874 37 H 6.501445 5.569673 7.601693 6.818346 7.743720 38 H 6.939699 5.223843 7.781755 6.292944 7.503831 39 H 8.818118 7.022842 9.700395 8.095762 9.382646 40 H 11.127626 10.211745 12.360975 11.540416 12.554152 41 H 11.225878 9.498066 12.158844 10.577506 11.867484 42 H 9.157734 8.441540 10.260358 9.624754 10.476416 43 H 2.919308 4.307854 4.252977 5.307684 5.288935 44 H 9.647168 8.110102 10.342883 8.920635 10.012832 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146252 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292619 3.274576 0.000000 34 H 9.925550 2.612028 1.778364 0.000000 35 H 8.257586 3.057096 4.236961 4.729414 0.000000 36 H 9.988270 2.501875 4.715126 4.538871 1.774128 37 H 9.058899 2.479464 4.852995 4.875062 1.772712 38 H 8.669452 4.038252 2.590202 3.468254 3.464098 39 H 10.533634 4.296510 4.529728 4.590443 3.534870 40 H 13.915558 4.479596 6.133071 4.638600 6.465430 41 H 13.016415 5.775433 6.598262 6.122232 5.566826 42 H 11.746171 4.901638 3.585894 2.547582 6.828770 43 H 6.629023 5.152920 4.678668 5.370249 5.910135 44 H 10.984940 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840428 5.933993 7.074754 6.670537 46 H 4.598004 5.564139 4.373640 5.917270 3.842612 47 H 2.671442 8.952586 7.697042 9.098683 8.168306 48 H 2.673004 8.039924 6.590130 8.252920 6.095025 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136758 4.686483 2.431166 0.000000 40 H 4.982727 6.165456 6.055315 4.945805 0.000000 41 H 4.509616 6.275372 4.785728 2.500557 4.291370 42 H 6.422513 7.178470 4.529589 5.371309 4.634898 43 H 6.812819 5.587286 6.673644 8.349923 9.327420 44 H 7.261956 8.341004 3.693477 4.687898 7.088109 45 H 7.980195 6.702399 7.475563 9.324000 11.166247 46 H 5.540240 4.967464 4.298760 6.001551 9.453445 47 H 9.715434 8.510014 8.816628 10.758851 13.264930 48 H 7.851184 7.238146 6.366025 8.066132 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479564 7.592983 0.000000 44 H 5.807356 4.162743 9.320949 0.000000 45 H 11.662263 9.216657 2.261770 10.139935 0.000000 46 H 8.478413 7.876688 4.774553 7.340722 4.286962 47 H 13.210010 11.081608 4.705397 11.281194 2.454513 48 H 10.520693 10.016859 6.327697 8.865476 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420922356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000272 -0.000001391 -0.000000958 2 9 0.000000189 -0.000001130 -0.000000252 3 9 -0.000000044 0.000000397 0.000000022 4 8 -0.000000107 0.000000637 0.000000249 5 7 -0.000000060 -0.000000493 0.000001332 6 7 0.000000120 -0.000000039 -0.000000620 7 7 -0.000000186 0.000000125 0.000001553 8 7 -0.000000056 -0.000000575 0.000002358 9 7 -0.000000246 0.000001307 -0.000000043 10 6 0.000000021 -0.000000017 0.000000029 11 6 0.000000090 -0.000000179 -0.000000739 12 6 0.000000045 -0.000000647 0.000000592 13 6 -0.000000005 0.000000120 0.000000015 14 6 0.000000060 0.000000452 -0.000001277 15 6 0.000000154 -0.000000457 -0.000000728 16 6 0.000000027 -0.000000480 -0.000000056 17 6 -0.000000131 0.000000776 0.000000169 18 6 0.000000084 -0.000000447 -0.000000748 19 6 0.000000090 -0.000000375 -0.000000103 20 6 -0.000000164 0.000000876 0.000000183 21 6 -0.000000068 -0.000000840 0.000001783 22 6 0.000000270 -0.000001178 -0.000000882 23 6 -0.000000052 0.000000311 -0.000000029 24 6 0.000000064 -0.000000084 -0.000000563 25 6 -0.000000280 0.000000070 0.000002352 26 6 0.000000084 -0.000000443 -0.000000699 27 6 -0.000000096 0.000000607 -0.000000277 28 6 0.000000036 -0.000000111 -0.000000425 29 6 -0.000000244 0.000000984 -0.000000249 30 6 -0.000000122 0.000000634 -0.000000300 31 6 0.000000125 0.000001090 -0.000000303 32 1 0.000000174 -0.000000642 -0.000000922 33 1 0.000000049 -0.000000634 0.000000640 34 1 0.000000118 -0.000001156 0.000000424 35 1 -0.000000031 0.000000908 -0.000001088 36 1 0.000000021 0.000000651 -0.000001276 37 1 0.000000120 0.000000307 -0.000001816 38 1 -0.000000183 0.000000686 0.000000798 39 1 -0.000000198 0.000001219 0.000000284 40 1 0.000000138 -0.000000838 -0.000000241 41 1 -0.000000227 0.000001411 0.000000279 42 1 0.000000079 -0.000001415 0.000001575 43 1 0.000000319 -0.000001597 -0.000000942 44 1 -0.000000312 0.000000461 0.000002707 45 1 0.000000226 -0.000000967 -0.000000909 46 1 -0.000000095 0.000000878 -0.000000219 47 1 0.000000141 -0.000000322 -0.000000663 48 1 -0.000000209 0.000001548 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002707 RMS 0.000000739 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 0.000000038 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 20 87 DE= 1.27D-11 DEPred=-8.69D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00156 0.00317 0.00331 0.00556 Eigenvalues --- 0.00563 0.01005 0.01159 0.01530 0.01651 Eigenvalues --- 0.01831 0.01868 0.02005 0.02111 0.02121 Eigenvalues --- 0.02173 0.02187 0.02206 0.02211 0.02225 Eigenvalues --- 0.02229 0.02237 0.02246 0.02263 0.02277 Eigenvalues --- 0.02303 0.02311 0.02340 0.02479 0.02499 Eigenvalues --- 0.02545 0.02845 0.02921 0.03623 0.03972 Eigenvalues --- 0.04944 0.04970 0.05324 0.05486 0.05597 Eigenvalues --- 0.05679 0.05890 0.06108 0.06593 0.06966 Eigenvalues --- 0.07498 0.08291 0.08333 0.09453 0.12306 Eigenvalues --- 0.13462 0.14367 0.15265 0.15892 0.15989 Eigenvalues --- 0.15991 0.15999 0.16001 0.16002 0.16010 Eigenvalues --- 0.16014 0.16063 0.16147 0.16590 0.16916 Eigenvalues --- 0.18001 0.19193 0.20902 0.21858 0.22118 Eigenvalues --- 0.22604 0.22760 0.23227 0.23758 0.24082 Eigenvalues --- 0.24353 0.24653 0.24799 0.24954 0.25048 Eigenvalues --- 0.25278 0.25838 0.26268 0.26847 0.27817 Eigenvalues --- 0.27929 0.28852 0.29468 0.31236 0.31581 Eigenvalues --- 0.32307 0.32711 0.34209 0.34552 0.34637 Eigenvalues --- 0.34741 0.34844 0.34871 0.34997 0.35269 Eigenvalues --- 0.35504 0.35510 0.35554 0.35619 0.35696 Eigenvalues --- 0.35734 0.35759 0.35847 0.35967 0.36169 Eigenvalues --- 0.36470 0.39955 0.42188 0.42656 0.42887 Eigenvalues --- 0.43099 0.43729 0.45049 0.45804 0.46409 Eigenvalues --- 0.46877 0.47099 0.47720 0.48066 0.48325 Eigenvalues --- 0.48802 0.49510 0.50116 0.51087 0.52014 Eigenvalues --- 0.52919 0.53554 0.55644 0.56496 0.61733 Eigenvalues --- 0.63227 0.67373 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.55735589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69475 0.30525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.179315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756078 2.566251 2 9 0 -3.543378 -1.064395 1.751919 3 9 0 -7.013225 -1.084955 -1.384334 4 8 0 -0.862910 0.247606 -1.285238 5 7 0 -2.102854 2.038666 0.692633 6 7 0 1.537947 -1.033566 0.245856 7 7 0 -1.813323 2.731626 -0.432868 8 7 0 -3.461646 3.752075 0.709164 9 7 0 8.616645 1.011351 -1.643853 10 6 0 -1.550182 -0.226189 -0.152439 11 6 0 -0.892480 -1.580435 0.255426 12 6 0 -1.404833 0.801796 0.992780 13 6 0 -3.031917 -0.458061 -0.478804 14 6 0 -0.804410 -2.536400 -0.938029 15 6 0 0.471518 -1.408355 0.874406 16 6 0 -3.957968 -0.864481 0.476862 17 6 0 -3.518065 -0.274827 -1.772117 18 6 0 2.642580 -0.990293 1.071783 19 6 0 -5.295656 -1.082353 0.208410 20 6 0 -4.853728 -0.481085 -2.094464 21 6 0 -3.089128 2.662022 1.353801 22 6 0 2.397829 -1.348115 2.366189 23 6 0 -5.720268 -0.881221 -1.093534 24 6 0 3.937126 -0.570122 0.504538 25 6 0 -2.655602 3.746363 -0.377871 26 6 0 5.120654 -0.636156 1.247394 27 6 0 3.989601 -0.091616 -0.808309 28 6 0 6.324524 -0.230040 0.700056 29 6 0 5.189455 0.316140 -1.365568 30 6 0 6.364495 0.249927 -0.612528 31 6 0 7.610702 0.671261 -1.184016 32 1 0 -1.541917 -2.019597 1.017003 33 1 0 -0.345646 1.026691 1.126235 34 1 0 -1.811766 0.414547 1.925202 35 1 0 -0.142165 -2.124437 -1.698792 36 1 0 -1.790170 -2.697945 -1.378326 37 1 0 -0.409421 -3.502341 -0.615988 38 1 0 -1.040495 1.204229 -1.362704 39 1 0 -2.815929 0.030285 -2.537550 40 1 0 -5.977900 -1.396745 0.987575 41 1 0 -5.224088 -0.337060 -3.102009 42 1 0 -3.493183 2.294115 2.286085 43 1 0 3.083711 -1.389009 3.198402 44 1 0 -2.683377 4.505145 -1.146697 45 1 0 5.108726 -1.015406 2.262809 46 1 0 3.073010 -0.043932 -1.382755 47 1 0 7.237107 -0.285445 1.282103 48 1 0 5.221898 0.687631 -2.383307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729052 4.677215 0.000000 4 O 4.628550 4.258001 6.293799 0.000000 5 N 5.099216 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299909 8.705326 3.122461 4.784731 7 N 5.971794 4.709157 6.520012 2.792879 1.353061 8 N 7.173327 4.928732 6.355573 4.797120 2.186860 9 N 9.348713 12.794770 15.771959 9.517031 11.019175 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087564 6.355929 2.390868 3.841100 12 C 3.691358 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111516 6.391812 2.806184 5.027549 15 C 1.748212 4.124043 7.824824 3.031001 4.306088 16 C 5.219899 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223677 9.963736 4.401864 5.642473 19 C 6.516361 2.335213 2.342410 4.863025 4.491015 20 C 7.393014 4.105110 2.352099 4.136722 4.656648 21 C 5.972007 3.775053 6.077479 4.213071 1.341063 22 C 1.717333 5.979612 10.134279 5.148948 5.875988 23 C 7.477727 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599881 11.123986 5.187709 6.581984 25 C 7.105375 5.335499 6.583577 4.034644 2.089913 26 C 4.708383 8.689268 12.424106 6.557309 7.722791 27 C 4.970610 8.015412 11.062581 4.887678 6.626383 28 C 6.081072 9.958818 13.526682 7.471864 8.727417 29 C 6.287753 9.374805 12.282867 6.053286 7.770526 30 C 6.763471 10.270540 13.466290 7.258645 8.752087 31 C 8.193882 11.663863 14.730365 8.484800 9.987231 32 H 2.772094 2.336313 6.047742 3.301752 4.109667 33 H 3.316590 3.871642 7.430923 2.586452 2.073617 34 H 3.412145 2.283808 6.344818 3.351883 2.059544 35 H 4.371212 4.959772 6.956354 2.513382 5.186005 36 H 4.780915 3.942163 5.466449 3.089458 5.179008 37 H 3.808038 4.623012 7.074202 3.836098 5.939946 38 H 5.232238 4.594774 6.396431 0.976045 2.459534 39 H 6.472757 4.486318 4.493435 2.330192 3.869904 40 H 6.911897 2.573242 2.606734 5.833754 5.187004 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866581 3.401095 6.105799 4.884760 2.130107 43 H 2.453443 6.790876 11.092432 6.193332 6.702857 44 H 8.044876 6.337298 7.074833 4.632486 3.131079 45 H 4.439776 8.667312 12.658917 7.060047 7.987471 46 H 4.895009 7.392166 10.139816 3.947907 5.952649 47 H 6.782488 10.818796 14.519679 8.513852 9.642814 48 H 7.109292 9.848845 12.403154 6.198731 8.058456 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936349 2.250005 0.000000 9 N 7.606619 10.640022 12.606878 0.000000 10 C 3.216680 2.982709 4.496959 10.349888 0.000000 11 C 2.491211 4.462686 5.936510 10.037334 1.559778 12 C 3.547732 2.433840 3.607640 10.364641 1.545770 13 C 4.662616 3.414847 4.395586 11.798538 1.534867 14 C 3.024356 5.387503 7.022753 10.091630 2.551549 15 C 1.293372 4.906007 6.490541 8.862262 2.557186 16 C 5.503366 4.284752 4.648967 12.889417 2.569216 17 C 5.496467 3.706547 4.730315 12.203356 2.549174 18 C 1.379944 5.997644 7.738419 6.860810 4.434166 19 C 6.833880 5.204259 5.194809 14.190370 3.858991 20 C 6.829044 4.725090 5.264777 13.560287 3.840554 21 C 6.024511 2.196521 1.320054 12.195727 3.602621 22 C 2.309579 6.497138 7.942992 7.766672 4.815495 23 C 7.382334 5.362216 5.460634 14.471757 4.324852 24 C 2.457185 6.696860 8.571177 5.386515 5.537188 25 C 6.389257 1.319905 1.353287 11.668186 4.129642 26 C 3.741230 7.889567 9.654125 4.826546 6.828444 27 C 2.830043 6.464177 8.520432 4.829514 5.580096 28 C 4.874759 8.733816 10.565342 3.505536 7.920717 29 C 4.213301 7.466151 9.536861 3.508047 6.869389 30 C 5.067518 8.547971 10.514987 2.591444 7.942321 31 C 6.467559 9.675825 11.647851 1.157166 9.262362 32 H 3.324527 4.974927 6.090346 10.929921 2.141021 33 H 2.927054 2.737093 4.160664 9.380633 2.157689 34 H 4.017189 3.305957 3.916624 11.038391 2.189877 35 H 2.791851 5.289298 7.165933 9.303384 2.824369 36 H 4.060109 5.511321 6.982421 11.051298 2.769471 37 H 3.260348 6.392715 7.981143 10.143954 3.499911 38 H 3.774062 1.948025 4.079967 9.663157 1.941808 39 H 5.275922 3.568213 4.980946 11.509341 2.712315 40 H 7.561084 6.033639 5.737542 15.024117 4.719589 41 H 7.577495 5.307962 5.861081 13.982501 4.712732 42 H 6.367752 3.225841 2.147864 12.796009 4.009188 43 H 3.351606 7.358444 8.687275 7.734502 5.835516 44 H 7.101837 2.100456 2.148729 11.838254 4.965703 45 H 4.101084 8.319957 9.929449 5.628077 7.127225 46 H 2.447073 5.699321 7.841398 5.649220 4.787567 47 H 5.840713 9.692994 11.449591 3.485115 8.903812 48 H 4.842160 7.581324 9.713811 3.489398 7.188387 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839552 4.480423 17 C 3.565002 3.642735 1.393762 3.629647 4.919934 18 C 3.675780 4.427119 5.906565 4.279198 2.219739 19 C 4.431508 4.393604 2.446737 4.857970 5.814648 20 C 4.735192 4.803305 2.435136 4.686004 6.167031 21 C 4.902054 2.535276 3.618926 6.123398 5.429179 22 C 3.916048 4.579149 6.194217 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189360 6.518350 24 C 4.940433 5.536882 7.038968 5.331924 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167125 6.686891 8.335219 6.594951 4.727565 27 C 5.213715 5.756911 7.038790 5.382967 4.116095 28 C 7.355706 7.803419 9.433170 7.669702 5.972981 29 C 6.573777 7.020136 8.305221 6.651781 5.500027 30 C 7.534404 7.952611 9.423995 7.698231 6.299845 31 C 8.913261 9.275524 10.725578 9.009090 7.715559 32 H 1.092992 2.824824 2.626011 2.152476 2.108997 33 H 2.802578 1.090993 3.463624 4.143340 2.580819 34 H 2.759201 1.088562 2.833630 4.233314 3.104920 35 H 2.162840 4.171538 3.551879 1.089514 2.740572 36 H 2.173435 4.244857 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224066 2.417229 2.740483 3.772053 3.757185 39 H 3.754303 3.879388 2.126868 3.632155 4.951610 40 H 5.141136 5.074105 3.422019 5.636645 6.450421 41 H 5.619713 5.714105 3.420740 5.390126 7.028477 42 H 5.089143 2.874171 3.928339 6.399866 5.605353 43 H 4.950540 5.459984 7.196486 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353213 6.880526 8.607969 6.893762 4.856517 46 H 4.557366 5.139018 6.185367 4.630828 3.704617 47 H 8.295858 8.714869 10.420338 8.640705 6.870250 48 H 7.035101 7.438048 8.547818 6.985670 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822991 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736326 4.310502 6.802309 4.494556 4.988333 22 C 6.648279 7.298995 1.365074 7.994771 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900628 7.800656 1.474503 9.251721 9.167434 25 C 4.866890 4.342550 7.253147 5.534448 5.064561 26 C 9.114122 9.158355 2.509402 10.477504 10.520473 27 C 8.087820 7.571495 2.481297 9.393151 8.944850 28 C 10.304464 10.148410 3.777946 11.661765 11.525003 29 C 9.405518 8.737015 3.759524 10.694426 10.101108 30 C 10.439440 9.964186 4.269391 11.764694 11.339270 31 C 11.787754 11.184382 5.703650 13.099164 12.550651 32 H 2.731913 3.837782 4.309580 3.952570 4.797535 33 H 4.128813 4.489837 3.605646 5.458303 5.741873 34 H 2.887869 4.129995 4.747957 4.162400 5.119903 35 H 4.569607 3.850082 4.088665 5.593016 5.005595 36 H 3.391557 3.002031 5.344940 4.173284 3.848728 37 H 4.554647 4.627866 4.298101 5.514641 5.573665 38 H 4.021842 2.914375 4.930283 5.079690 4.232789 39 H 3.345376 1.082579 6.623004 3.863588 2.147196 40 H 2.150408 3.863338 8.630468 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669611 4.803029 7.064663 4.355018 5.361160 43 H 7.567507 8.338520 2.208185 8.902128 9.583408 44 H 5.752687 4.892442 7.967892 6.315097 5.520070 45 H 9.242149 9.552518 2.738804 10.605480 10.886772 46 H 7.318889 6.606602 2.665639 8.581649 7.970622 47 H 11.238924 11.180434 4.653034 12.603890 12.554991 48 H 9.739587 8.814014 4.626657 10.975828 10.147294 21 22 23 24 25 21 C 0.000000 22 C 6.871159 0.000000 23 C 5.046475 8.836921 0.000000 24 C 7.780504 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596328 7.929359 0.000000 26 C 8.848153 3.028591 11.093493 1.398905 9.072933 27 C 7.897192 3.766958 9.746096 1.398316 7.685966 28 C 9.869562 4.409652 12.195000 2.419412 9.880100 29 C 9.024027 4.948629 10.978604 2.418901 8.618984 30 C 9.952669 5.211615 12.147113 2.795073 9.676893 31 C 11.175420 6.622377 13.421369 4.229350 10.747238 32 H 4.942150 4.218150 4.817560 5.690650 6.035914 33 H 3.201997 3.834559 6.119973 4.612857 3.872318 34 H 2.647508 4.584990 5.105700 6.003134 4.137294 35 H 6.396335 4.855752 5.746926 4.889905 6.521387 36 H 6.154758 5.777783 4.339039 6.393335 6.578677 37 H 7.004303 4.627605 5.941668 5.361526 7.592479 38 H 3.701548 5.678131 5.130480 5.604607 3.168740 39 H 4.705665 7.289027 3.369156 7.430917 4.301064 40 H 4.995269 8.488568 2.159433 9.961143 6.273250 41 H 5.779861 9.434885 2.139223 9.848316 5.540072 42 H 1.080634 6.926491 5.144365 8.160101 3.147575 43 H 7.610345 1.079206 9.807580 2.942074 8.491259 44 H 3.132766 8.509975 6.183726 8.503879 1.080562 45 H 9.030757 2.733193 11.337996 2.159269 9.483270 46 H 7.265182 4.026332 8.837785 2.141366 6.942127 47 H 10.738893 5.071797 13.186819 3.402283 10.810952 48 H 9.324020 5.888747 11.129053 3.401798 8.685195 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385550 33 H 5.714908 4.877236 6.800895 6.111571 6.975144 34 H 7.044277 6.433051 8.253223 7.736662 8.562617 35 H 6.212267 4.690076 7.152712 5.873128 7.011006 36 H 7.674950 6.365817 8.732611 7.602634 8.704881 37 H 6.501456 5.569688 7.601707 6.818364 7.743737 38 H 6.939696 5.223833 7.781749 6.292931 7.503821 39 H 8.818123 7.022846 9.700399 8.095766 9.382650 40 H 11.127618 10.211740 12.360967 11.540410 12.554145 41 H 11.225883 9.498072 12.158849 10.577513 11.867490 42 H 9.157705 8.441507 10.260323 9.624716 10.476377 43 H 2.919308 4.307854 4.252977 5.307684 5.288936 44 H 9.647152 8.110077 10.342861 8.920603 10.012802 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292590 3.274579 0.000000 34 H 9.925524 2.612030 1.778364 0.000000 35 H 8.257595 3.057096 4.236955 4.729412 0.000000 36 H 9.988278 2.501876 4.715123 4.538873 1.774128 37 H 9.058917 2.479463 4.852993 4.875062 1.772712 38 H 8.669440 4.038252 2.590203 3.468253 3.464097 39 H 10.533638 4.296507 4.529729 4.590442 3.534877 40 H 13.915551 4.479594 6.133071 4.638599 6.465439 41 H 13.016422 5.775428 6.598262 6.122231 5.566837 42 H 11.746128 4.901645 3.585890 2.547583 6.828775 43 H 6.629023 5.152919 4.678672 5.370246 5.910131 44 H 10.984904 6.968269 4.767688 5.189341 7.121370 45 H 4.580975 6.840429 5.933981 7.074740 6.670539 46 H 4.598005 5.564139 4.373611 5.917248 3.842621 47 H 2.671442 8.952587 7.697021 9.098663 8.168311 48 H 2.673004 8.039924 6.590098 8.252894 6.095036 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973565 4.807040 0.000000 39 H 3.136753 4.686483 2.431167 0.000000 40 H 4.982739 6.165460 6.055315 4.945805 0.000000 41 H 4.509618 6.275374 4.785729 2.500558 4.291370 42 H 6.422524 7.178476 4.529591 5.371318 4.634910 43 H 6.812817 5.587282 6.673653 8.349928 9.327412 44 H 7.261953 8.341004 3.693476 4.687900 7.088109 45 H 7.980198 6.702407 7.475562 9.324005 11.166239 46 H 5.540246 4.967480 4.298747 6.001555 9.453441 47 H 9.715441 8.510028 8.816622 10.758856 13.264922 48 H 7.851192 7.238165 6.366009 8.066136 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241047 0.000000 43 H 10.479566 7.592975 0.000000 44 H 5.807358 4.162743 9.320957 0.000000 45 H 11.662267 9.216632 2.261769 10.139925 0.000000 46 H 8.478419 7.876658 4.774553 7.340696 4.286962 47 H 13.210015 11.081572 4.705397 11.281171 2.454514 48 H 10.520701 10.016818 6.327698 8.865438 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424076813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3213 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000304 -0.000001306 -0.000000935 2 9 0.000000170 -0.000001161 -0.000000202 3 9 -0.000000097 0.000000369 -0.000000022 4 8 -0.000000046 0.000000648 0.000000294 5 7 -0.000000042 -0.000000355 0.000001318 6 7 -0.000000051 -0.000000180 -0.000000671 7 7 -0.000000125 0.000000194 0.000001872 8 7 -0.000000260 -0.000000627 0.000002409 9 7 -0.000000172 0.000001263 -0.000000105 10 6 -0.000000088 -0.000000008 0.000000059 11 6 0.000000112 -0.000000260 -0.000000785 12 6 0.000000050 -0.000000627 0.000000618 13 6 -0.000000035 0.000000078 0.000000052 14 6 0.000000020 0.000000494 -0.000001232 15 6 0.000000150 -0.000000408 -0.000000781 16 6 0.000000149 -0.000000419 -0.000000229 17 6 -0.000000115 0.000000788 0.000000199 18 6 0.000000214 -0.000000459 -0.000000634 19 6 0.000000006 -0.000000427 -0.000000154 20 6 -0.000000125 0.000000904 0.000000140 21 6 -0.000000082 -0.000001013 0.000001677 22 6 0.000000192 -0.000001154 -0.000000854 23 6 0.000000017 0.000000291 0.000000123 24 6 0.000000085 -0.000000083 -0.000000543 25 6 -0.000000095 0.000000051 0.000002153 26 6 0.000000163 -0.000000405 -0.000000684 27 6 -0.000000021 0.000000668 -0.000000380 28 6 0.000000067 -0.000000057 -0.000000687 29 6 -0.000000057 0.000000990 -0.000000171 30 6 -0.000000056 0.000000606 -0.000000299 31 6 -0.000000253 0.000001028 -0.000000108 32 1 0.000000198 -0.000000634 -0.000000930 33 1 0.000000040 -0.000000644 0.000000629 34 1 0.000000141 -0.000001114 0.000000423 35 1 -0.000000028 0.000000897 -0.000001106 36 1 0.000000033 0.000000647 -0.000001270 37 1 0.000000133 0.000000314 -0.000001835 38 1 -0.000000215 0.000000669 0.000000769 39 1 -0.000000234 0.000001256 0.000000285 40 1 0.000000157 -0.000000857 -0.000000228 41 1 -0.000000222 0.000001423 0.000000273 42 1 0.000000060 -0.000001424 0.000001527 43 1 0.000000327 -0.000001579 -0.000000933 44 1 -0.000000335 0.000000521 0.000002720 45 1 0.000000228 -0.000000982 -0.000000892 46 1 -0.000000113 0.000000917 -0.000000226 47 1 0.000000095 -0.000000364 -0.000000660 48 1 -0.000000241 0.000001534 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000740 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 0.000000067 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 20 88 DE= -2.73D-12 DEPred=-5.18D-12 R= 5.27D-01 Trust test= 5.27D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00158 0.00301 0.00332 0.00500 Eigenvalues --- 0.00594 0.00996 0.01145 0.01528 0.01653 Eigenvalues --- 0.01848 0.01874 0.01984 0.02119 0.02123 Eigenvalues --- 0.02173 0.02184 0.02202 0.02209 0.02225 Eigenvalues --- 0.02229 0.02237 0.02244 0.02265 0.02280 Eigenvalues --- 0.02303 0.02310 0.02347 0.02467 0.02505 Eigenvalues --- 0.02549 0.02842 0.02939 0.03599 0.03951 Eigenvalues --- 0.04913 0.04969 0.05268 0.05478 0.05598 Eigenvalues --- 0.05682 0.05898 0.06097 0.06623 0.06978 Eigenvalues --- 0.07503 0.08267 0.08329 0.09432 0.12357 Eigenvalues --- 0.13733 0.14402 0.15121 0.15877 0.15991 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16019 0.16070 0.16142 0.16670 0.17020 Eigenvalues --- 0.17993 0.19221 0.20675 0.21909 0.22186 Eigenvalues --- 0.22650 0.22805 0.23190 0.23834 0.24058 Eigenvalues --- 0.24386 0.24613 0.24720 0.24988 0.25009 Eigenvalues --- 0.25170 0.25823 0.26225 0.26896 0.27804 Eigenvalues --- 0.27948 0.28816 0.29442 0.31221 0.31578 Eigenvalues --- 0.32207 0.32676 0.34142 0.34546 0.34633 Eigenvalues --- 0.34729 0.34804 0.34874 0.34989 0.35215 Eigenvalues --- 0.35487 0.35510 0.35548 0.35620 0.35694 Eigenvalues --- 0.35732 0.35777 0.35849 0.36001 0.36160 Eigenvalues --- 0.36423 0.40265 0.42256 0.42698 0.42800 Eigenvalues --- 0.43021 0.43806 0.45019 0.45720 0.46366 Eigenvalues --- 0.46838 0.47121 0.47699 0.48067 0.48334 Eigenvalues --- 0.48816 0.49620 0.50116 0.51023 0.51995 Eigenvalues --- 0.52952 0.53491 0.55583 0.56481 0.61666 Eigenvalues --- 0.63388 0.67410 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.27064168D-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: 0.17256 0.82744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00236 D79 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02425 0.00000 0.00000 -0.00004 -0.00003 -3.02428 D90 0.11824 0.00000 0.00000 -0.00004 -0.00003 0.11820 D91 0.12371 0.00000 0.00000 -0.00004 -0.00004 0.12367 D92 -3.01700 -0.00000 0.00000 -0.00004 -0.00004 -3.01703 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D103 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 -0.00000 -3.12770 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13060 -0.00000 -0.00000 0.00000 0.00000 3.13060 D112 -0.00705 -0.00000 -0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.139307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741695 -1.756051 2.566251 2 9 0 -3.543380 -1.064406 1.751911 3 9 0 -7.013219 -1.084962 -1.384352 4 8 0 -0.862910 0.247629 -1.285228 5 7 0 -2.102872 2.038666 0.692655 6 7 0 1.537952 -1.033563 0.245851 7 7 0 -1.813348 2.731634 -0.432843 8 7 0 -3.461676 3.752064 0.709198 9 7 0 8.616665 1.011299 -1.643867 10 6 0 -1.550183 -0.226180 -0.152435 11 6 0 -0.892475 -1.580426 0.255419 12 6 0 -1.404842 0.801798 0.992792 13 6 0 -3.031916 -0.458056 -0.478806 14 6 0 -0.804402 -2.536381 -0.938043 15 6 0 0.471522 -1.408344 0.874402 16 6 0 -3.957968 -0.864486 0.476854 17 6 0 -3.518062 -0.274817 -1.772119 18 6 0 2.642584 -0.990283 1.071781 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853722 -0.481079 -2.094472 21 6 0 -3.089150 2.662009 1.353827 22 6 0 2.397828 -1.348092 2.366190 23 6 0 -5.720264 -0.881224 -1.093546 24 6 0 3.937132 -0.570122 0.504534 25 6 0 -2.655634 3.746365 -0.377838 26 6 0 5.120651 -0.636113 1.247408 27 6 0 3.989619 -0.091672 -0.808333 28 6 0 6.324525 -0.230010 0.700068 29 6 0 5.189477 0.316070 -1.365594 30 6 0 6.364508 0.249901 -0.612536 31 6 0 7.610719 0.671220 -1.184028 32 1 0 -1.541910 -2.019596 1.016993 33 1 0 -0.345656 1.026700 1.126247 34 1 0 -1.811771 0.414540 1.925212 35 1 0 -0.142161 -2.124407 -1.698804 36 1 0 -1.790162 -2.697929 -1.378339 37 1 0 -0.409405 -3.502321 -0.616011 38 1 0 -1.040506 1.204249 -1.362690 39 1 0 -2.815925 0.030304 -2.537549 40 1 0 -5.977899 -1.396762 0.987559 41 1 0 -5.224080 -0.337050 -3.102017 42 1 0 -3.493200 2.294094 2.286109 43 1 0 3.083708 -1.388982 3.198405 44 1 0 -2.683417 4.505152 -1.146659 45 1 0 5.108714 -1.015316 2.262841 46 1 0 3.073035 -0.044020 -1.382792 47 1 0 7.237101 -0.285380 1.282129 48 1 0 5.221929 0.687518 -2.383349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416265 0.000000 3 F 8.729050 4.677216 0.000000 4 O 4.628539 4.258000 6.293800 0.000000 5 N 5.099196 3.581361 6.179200 2.942335 0.000000 6 N 2.557395 5.299916 8.705327 3.122466 4.784749 7 N 5.971777 4.709149 6.520003 2.792880 1.353061 8 N 7.173305 4.928723 6.355567 4.797123 2.186860 9 N 9.348715 12.794787 15.771966 9.517046 11.019223 10 C 3.870977 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355929 2.390868 3.841101 12 C 3.691339 2.938082 6.376877 2.406276 1.451610 13 C 5.019691 2.367564 4.130835 2.419275 2.910165 14 C 3.908888 4.111517 6.391808 2.806184 5.027549 15 C 1.748212 4.124046 7.824825 3.030998 4.306090 16 C 5.219895 1.355589 3.584307 3.731101 3.451991 17 C 6.257878 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223683 9.963738 4.401864 5.642483 19 C 6.516358 2.335214 2.342410 4.863025 4.491012 20 C 7.393009 4.105110 2.352099 4.136722 4.656648 21 C 5.971984 3.775046 6.077478 4.213073 1.341063 22 C 1.717332 5.979613 10.134278 5.148941 5.875981 23 C 7.477723 3.587340 1.340824 4.990484 4.980140 24 C 3.983456 7.599890 11.123989 5.187714 6.582007 25 C 7.105356 5.335490 6.583566 4.034646 2.089913 26 C 4.708383 8.689270 12.424107 6.557305 7.722790 27 C 4.970612 8.015432 11.062589 4.887699 6.626444 28 C 6.081072 9.958823 13.526683 7.471865 8.727426 29 C 6.287754 9.374825 12.282875 6.053308 7.770590 30 C 6.763472 10.270553 13.466296 7.258656 8.752127 31 C 8.193883 11.663879 14.730372 8.484814 9.987276 32 H 2.772095 2.336317 6.047745 3.301752 4.109667 33 H 3.316571 3.871644 7.430923 2.586448 2.073617 34 H 3.412123 2.283810 6.344823 3.351883 2.059544 35 H 4.371222 4.959771 6.956346 2.513380 5.186004 36 H 4.780923 3.942162 5.466445 3.089462 5.179009 37 H 3.808055 4.623017 7.074201 3.836097 5.939947 38 H 5.232226 4.594771 6.396426 0.976045 2.459536 39 H 6.472750 4.486319 4.493435 2.330194 3.869907 40 H 6.911895 2.573242 2.606735 5.833754 5.186999 41 H 8.350646 5.187911 2.590514 4.760501 5.457609 42 H 5.866557 3.401089 6.105803 4.884761 2.130107 43 H 2.453443 6.790876 11.092430 6.193323 6.702847 44 H 8.044858 6.337288 7.074819 4.632488 3.131080 45 H 4.439775 8.667307 12.658915 7.060037 7.987444 46 H 4.895011 7.392193 10.139826 3.947942 5.952737 47 H 6.782488 10.818797 14.519679 8.513848 9.642809 48 H 7.109294 9.848871 12.403166 6.198761 8.058542 6 7 8 9 10 6 N 0.000000 7 N 5.086113 0.000000 8 N 6.936368 2.250005 0.000000 9 N 7.606620 10.640080 12.606944 0.000000 10 C 3.216688 2.982708 4.496959 10.349904 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547747 2.433841 3.607640 10.364673 1.545770 13 C 4.662621 3.414842 4.395584 11.798551 1.534867 14 C 3.024349 5.387502 7.022752 10.091616 2.551548 15 C 1.293372 4.906010 6.490542 8.862263 2.557185 16 C 5.503371 4.284744 4.648960 12.889431 2.569216 17 C 5.496469 3.706543 4.730315 12.203365 2.549174 18 C 1.379944 5.997657 7.738431 6.860810 4.434169 19 C 6.833884 5.204251 5.194801 14.190382 3.858991 20 C 6.829045 4.725084 5.264775 13.560294 3.840554 21 C 6.024528 2.196521 1.320053 12.195782 3.602621 22 C 2.309579 6.497134 7.942984 7.766673 4.815491 23 C 7.382336 5.362207 5.460629 14.471766 4.324852 24 C 2.457185 6.696887 8.571205 5.386515 5.537196 25 C 6.389277 1.319905 1.353287 11.668253 4.129642 26 C 3.741232 7.889570 9.654124 4.826546 6.828443 27 C 2.830041 6.464247 8.520506 4.829515 5.580117 28 C 4.874761 8.733831 10.565355 3.505536 7.920720 29 C 4.213300 7.466226 9.536942 3.508047 6.869411 30 C 5.067519 8.548018 10.515038 2.591444 7.942335 31 C 6.467560 9.675878 11.647911 1.157166 9.262377 32 H 3.324526 4.974927 6.090345 10.929920 2.141021 33 H 2.927073 2.737094 4.160664 9.380669 2.157689 34 H 4.017201 3.305956 3.916623 11.038420 2.189878 35 H 2.791847 5.289297 7.165931 9.303371 2.824368 36 H 4.060105 5.511321 6.982420 11.051286 2.769472 37 H 3.260334 6.392715 7.981143 10.143924 3.499911 38 H 3.774076 1.948027 4.079969 9.663189 1.941807 39 H 5.275924 3.568212 4.980950 11.509349 2.712316 40 H 7.561088 6.033629 5.737531 15.024129 4.719588 41 H 7.577495 5.307957 5.861082 13.982505 4.712732 42 H 6.367767 3.225841 2.147864 12.796059 4.009189 43 H 3.351606 7.358437 8.687264 7.734505 5.835511 44 H 7.101859 2.100456 2.148729 11.838331 4.965702 45 H 4.101088 8.319933 9.929416 5.628077 7.127216 46 H 2.447070 5.699421 7.841501 5.649220 4.787600 47 H 5.840715 9.692994 11.449587 3.485115 8.903811 48 H 4.842158 7.581425 9.713922 3.489398 7.188416 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531652 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427126 5.906567 4.279196 2.219740 19 C 4.431509 4.393604 2.446737 4.857968 5.814650 20 C 4.735190 4.803306 2.435135 4.685999 6.167030 21 C 4.902054 2.535276 3.618926 6.123398 5.429180 22 C 3.916048 4.579142 6.194214 4.752290 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518349 24 C 4.940433 5.536899 7.038973 5.331917 3.584672 25 C 5.646631 3.480457 4.222433 6.573719 6.157778 26 C 6.167128 6.686888 8.335219 6.594958 4.727566 27 C 5.213713 5.756957 7.038805 5.382942 4.116094 28 C 7.355708 7.803424 9.433172 7.669704 5.972982 29 C 6.573775 7.020182 8.305237 6.651756 5.500026 30 C 7.534404 7.952639 9.424005 7.698219 6.299845 31 C 8.913261 9.275555 10.725590 9.009077 7.715559 32 H 1.092992 2.824825 2.626012 2.152476 2.108997 33 H 2.802580 1.090994 3.463624 4.143342 2.580822 34 H 2.759203 1.088562 2.833634 4.233315 3.104921 35 H 2.162840 4.171538 3.551873 1.089514 2.740574 36 H 2.173435 4.244858 2.714433 1.091641 3.442831 37 H 2.164816 4.701551 4.020440 1.092139 2.717003 38 H 3.224066 2.417231 2.740479 3.772053 3.757186 39 H 3.754301 3.879390 2.126869 3.632150 4.951608 40 H 5.141137 5.074105 3.422018 5.636643 6.450423 41 H 5.619711 5.714106 3.420740 5.390120 7.028474 42 H 5.089143 2.874171 3.928342 6.399866 5.605353 43 H 4.950540 5.459975 7.196482 5.791729 3.496410 44 H 6.496734 4.463948 5.020051 7.290912 7.000553 45 H 6.353217 6.880504 8.607963 6.893783 4.856520 46 H 4.557363 5.139085 6.185390 4.630786 3.704616 47 H 8.295860 8.714864 10.420337 8.640714 6.870251 48 H 7.035098 7.438110 8.547840 6.985635 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822992 0.000000 19 C 1.381646 2.781082 7.985584 0.000000 20 C 2.749744 1.389405 8.153469 2.420755 0.000000 21 C 3.736321 4.310505 6.802320 4.494552 4.988335 22 C 6.648279 7.298991 1.365074 7.994771 8.557698 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900634 7.800658 1.474503 9.251727 9.167436 25 C 4.866880 4.342546 7.253161 5.534437 5.064555 26 C 9.114123 9.158354 2.509402 10.477505 10.520472 27 C 8.087836 7.571506 2.481297 9.393164 8.944858 28 C 10.304468 10.148410 3.777946 11.661768 11.525004 29 C 9.405535 8.737027 3.759524 10.694440 10.101117 30 C 10.439451 9.964193 4.269391 11.764704 11.339275 31 C 11.787767 11.184390 5.703651 13.099175 12.550657 32 H 2.731916 3.837783 4.309580 3.952573 4.797536 33 H 4.128813 4.489837 3.605657 5.458304 5.741872 34 H 2.887873 4.130000 4.747963 4.162405 5.119908 35 H 4.569603 3.850073 4.088666 5.593011 5.005586 36 H 3.391554 3.002029 5.344939 4.173281 3.848724 37 H 4.554649 4.627863 4.298094 5.514643 5.573662 38 H 4.021838 2.914370 4.930291 5.079686 4.232784 39 H 3.345376 1.082579 6.623004 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406048 41 H 3.832694 2.164024 8.929261 3.394033 1.083077 42 H 3.669610 4.803034 7.064671 4.355018 5.361166 43 H 7.567505 8.338515 2.208185 8.902128 9.583404 44 H 5.752677 4.892436 7.967908 6.315084 5.520061 45 H 9.242144 9.552513 2.738804 10.605477 10.886769 46 H 7.318911 6.606618 2.665639 8.581668 7.970633 47 H 11.238924 11.180432 4.653034 12.603890 12.554989 48 H 9.739609 8.814030 4.626658 10.975846 10.147306 21 22 23 24 25 21 C 0.000000 22 C 6.871151 0.000000 23 C 5.046474 8.836920 0.000000 24 C 7.780527 2.537805 9.793668 0.000000 25 C 2.088642 7.682490 5.596318 7.929389 0.000000 26 C 8.848150 3.028590 11.093493 1.398905 9.072935 27 C 7.897257 3.766960 9.746105 1.398316 7.686042 28 C 9.869572 4.409651 12.195002 2.419412 9.880116 29 C 9.024097 4.948631 10.978614 2.418901 8.619069 30 C 9.952713 5.211616 12.147120 2.795074 9.676947 31 C 11.175470 6.622379 13.421377 4.229351 10.747300 32 H 4.942149 4.218150 4.817562 5.690650 6.035913 33 H 3.201998 3.834553 6.119973 4.612877 3.872319 34 H 2.647507 4.584982 5.105705 6.003147 4.137294 35 H 6.396334 4.855759 5.746918 4.889902 6.521385 36 H 6.154757 5.777786 4.339035 6.393330 6.578676 37 H 7.004303 4.627611 5.941667 5.361511 7.592478 38 H 3.701550 5.678127 5.130475 5.604623 3.168742 39 H 4.705670 7.289023 3.369156 7.430919 4.301065 40 H 4.995262 8.488568 2.159434 9.961149 6.273237 41 H 5.779864 9.434881 2.139224 9.848316 5.540067 42 H 1.080634 6.926481 5.144369 8.160122 3.147575 43 H 7.610333 1.079206 9.807578 2.942075 8.491251 44 H 3.132766 8.509972 6.183713 8.503912 1.080562 45 H 9.030725 2.733190 11.337993 2.159269 9.483243 46 H 7.265274 4.026335 8.837798 2.141366 6.942233 47 H 10.738887 5.071795 13.186818 3.402283 10.810951 48 H 9.324115 5.888750 11.129066 3.401798 8.685310 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808586 6.135676 8.073653 7.512898 8.385549 33 H 5.714905 4.877291 6.800901 6.111625 6.975176 34 H 7.044272 6.433090 8.253226 7.736703 8.562640 35 H 6.212277 4.690050 7.152717 5.873102 7.010996 36 H 7.674957 6.365795 8.732614 7.602612 8.704872 37 H 6.501462 5.569644 7.601704 6.818319 7.743712 38 H 6.939697 5.223876 7.781757 6.292976 7.503848 39 H 8.818121 7.022855 9.700399 8.095776 9.382656 40 H 11.127620 10.211753 12.360971 11.540424 12.554155 41 H 11.225881 9.498076 12.158848 10.577518 11.867493 42 H 9.157699 8.441567 10.260330 9.624780 10.476416 43 H 2.919305 4.307857 4.252976 5.307688 5.288938 44 H 9.647157 8.110158 10.342880 8.920694 10.012861 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292625 3.274581 0.000000 34 H 9.925551 2.612031 1.778364 0.000000 35 H 8.257583 3.057096 4.236957 4.729413 0.000000 36 H 9.988267 2.501875 4.715126 4.538874 1.774128 37 H 9.058890 2.479464 4.852995 4.875064 1.772712 38 H 8.669471 4.038252 2.590203 3.468255 3.464094 39 H 10.533645 4.296507 4.529728 4.590447 3.534867 40 H 13.915562 4.479596 6.133071 4.638602 6.465435 41 H 13.016426 5.775429 6.598261 6.122236 5.566826 42 H 11.746174 4.901644 3.585890 2.547582 6.828774 43 H 6.629025 5.152919 4.678663 5.370235 5.910139 44 H 10.984974 6.968268 4.767689 5.189341 7.121369 45 H 4.580975 6.840433 5.933955 7.074716 6.670563 46 H 4.598005 5.564135 4.373690 5.917305 3.842573 47 H 2.671442 8.952589 7.697016 9.098655 8.168323 48 H 2.673005 8.039920 6.590167 8.252948 6.094997 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807039 0.000000 39 H 3.136752 4.686479 2.431163 0.000000 40 H 4.982735 6.165463 6.055310 4.945805 0.000000 41 H 4.509613 6.275369 4.785724 2.500557 4.291371 42 H 6.422524 7.178476 4.529593 5.371325 4.634908 43 H 6.812821 5.587290 6.673648 8.349923 9.327412 44 H 7.261953 8.341004 3.693479 4.687899 7.088094 45 H 7.980217 6.702435 7.475550 9.324000 11.166236 46 H 5.540211 4.967413 4.298814 6.001570 9.453459 47 H 9.715450 8.510036 8.816623 10.758853 13.264922 48 H 7.851160 7.238105 6.366069 8.066151 11.880378 41 42 43 44 45 41 H 0.000000 42 H 6.241055 0.000000 43 H 10.479562 7.592960 0.000000 44 H 5.807350 4.162743 9.320950 0.000000 45 H 11.662263 9.216598 2.261760 10.139899 0.000000 46 H 8.478427 7.876742 4.774558 7.340808 4.286962 47 H 13.210013 11.081563 4.705393 11.281174 2.454512 48 H 10.520709 10.016906 6.327703 8.865564 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748653 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419139369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2503 994. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000300 -0.000001397 -0.000001017 2 9 0.000000152 -0.000001100 -0.000000413 3 9 0.000000033 0.000000397 0.000000053 4 8 -0.000000129 0.000000671 0.000000158 5 7 0.000000009 -0.000000696 0.000001277 6 7 0.000000315 0.000000068 -0.000000795 7 7 -0.000000089 0.000000164 0.000001649 8 7 -0.000000260 -0.000000406 0.000002173 9 7 0.000000019 0.000001393 -0.000000185 10 6 0.000000025 0.000000100 0.000000004 11 6 0.000000072 -0.000000204 -0.000000561 12 6 -0.000000040 -0.000000521 0.000000646 13 6 -0.000000002 0.000000130 -0.000000018 14 6 0.000000132 0.000000373 -0.000001325 15 6 0.000000024 -0.000000570 -0.000000560 16 6 -0.000000122 -0.000000569 0.000000153 17 6 -0.000000147 0.000000772 0.000000168 18 6 -0.000000067 -0.000000558 -0.000000817 19 6 0.000000383 -0.000000370 0.000000080 20 6 -0.000000160 0.000000893 0.000000219 21 6 0.000000087 -0.000001016 0.000001835 22 6 0.000000287 -0.000001122 -0.000000784 23 6 -0.000000203 0.000000323 -0.000000260 24 6 0.000000049 -0.000000031 -0.000000577 25 6 -0.000000340 0.000000144 0.000002449 26 6 0.000000216 -0.000000490 -0.000000606 27 6 -0.000000047 0.000000666 -0.000000353 28 6 0.000000181 -0.000000095 -0.000000510 29 6 -0.000000074 0.000001038 -0.000000192 30 6 -0.000000009 0.000000697 -0.000000446 31 6 -0.000000564 0.000000846 0.000000053 32 1 0.000000179 -0.000000588 -0.000000972 33 1 0.000000009 -0.000000653 0.000000654 34 1 0.000000138 -0.000001195 0.000000384 35 1 -0.000000038 0.000000916 -0.000001100 36 1 0.000000037 0.000000671 -0.000001255 37 1 0.000000083 0.000000341 -0.000001778 38 1 -0.000000151 0.000000664 0.000000813 39 1 -0.000000187 0.000001227 0.000000303 40 1 0.000000092 -0.000000857 -0.000000263 41 1 -0.000000258 0.000001413 0.000000270 42 1 0.000000055 -0.000001443 0.000001563 43 1 0.000000293 -0.000001591 -0.000000958 44 1 -0.000000256 0.000000444 0.000002679 45 1 0.000000224 -0.000000985 -0.000000984 46 1 -0.000000099 0.000000914 -0.000000184 47 1 0.000000088 -0.000000365 -0.000000716 48 1 -0.000000241 0.000001559 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000062 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 20 89 DE= 3.64D-11 DEPred=-1.14D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00171 0.00296 0.00322 0.00560 Eigenvalues --- 0.00576 0.00995 0.01159 0.01526 0.01651 Eigenvalues --- 0.01839 0.01868 0.01992 0.02113 0.02122 Eigenvalues --- 0.02173 0.02186 0.02203 0.02211 0.02225 Eigenvalues --- 0.02228 0.02237 0.02245 0.02264 0.02279 Eigenvalues --- 0.02303 0.02311 0.02344 0.02476 0.02492 Eigenvalues --- 0.02545 0.02836 0.02931 0.03601 0.03974 Eigenvalues --- 0.04933 0.04960 0.05237 0.05480 0.05602 Eigenvalues --- 0.05684 0.05899 0.06090 0.06588 0.06999 Eigenvalues --- 0.07502 0.08270 0.08331 0.09482 0.12352 Eigenvalues --- 0.14057 0.14598 0.15127 0.15941 0.15991 Eigenvalues --- 0.15996 0.16000 0.16000 0.16005 0.16010 Eigenvalues --- 0.16027 0.16072 0.16147 0.16680 0.16984 Eigenvalues --- 0.17948 0.19190 0.20838 0.21920 0.22289 Eigenvalues --- 0.22742 0.22854 0.23171 0.23785 0.24099 Eigenvalues --- 0.24371 0.24637 0.24785 0.24982 0.24992 Eigenvalues --- 0.25227 0.25832 0.26259 0.26874 0.27857 Eigenvalues --- 0.27972 0.28937 0.29575 0.31232 0.31560 Eigenvalues --- 0.32264 0.32714 0.34126 0.34570 0.34637 Eigenvalues --- 0.34746 0.34792 0.34868 0.35003 0.35227 Eigenvalues --- 0.35499 0.35513 0.35556 0.35624 0.35693 Eigenvalues --- 0.35730 0.35795 0.35851 0.36001 0.36170 Eigenvalues --- 0.36406 0.40500 0.42217 0.42684 0.42876 Eigenvalues --- 0.43192 0.44178 0.45062 0.45869 0.46542 Eigenvalues --- 0.46942 0.47125 0.47782 0.48092 0.48359 Eigenvalues --- 0.48855 0.49577 0.50080 0.51029 0.52090 Eigenvalues --- 0.53000 0.53476 0.55683 0.56489 0.61799 Eigenvalues --- 0.63708 0.67381 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.25383002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43135 0.56865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 -0.00000 1.95870 A7 1.79520 0.00000 -0.00000 0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11085 0.00000 -0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 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0.00000 -0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 -0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 -0.00000 -0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 -0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000047 0.000004 NO Predicted change in Energy=-2.169107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.755998 2.566277 2 9 0 -3.543396 -1.064407 1.751908 3 9 0 -7.013198 -1.084994 -1.384396 4 8 0 -0.862901 0.247645 -1.285202 5 7 0 -2.102897 2.038675 0.692664 6 7 0 1.537958 -1.033552 0.245863 7 7 0 -1.813353 2.731652 -0.432823 8 7 0 -3.461736 3.752046 0.709171 9 7 0 8.616675 1.011247 -1.643904 10 6 0 -1.550183 -0.226167 -0.152416 11 6 0 -0.892471 -1.580409 0.255446 12 6 0 -1.404862 0.801812 0.992811 13 6 0 -3.031911 -0.458054 -0.478804 14 6 0 -0.804396 -2.536372 -0.938010 15 6 0 0.471527 -1.408317 0.874424 16 6 0 -3.957971 -0.864491 0.476846 17 6 0 -3.518043 -0.274818 -1.772123 18 6 0 2.642593 -0.990265 1.071788 19 6 0 -5.295653 -1.082379 0.208374 20 6 0 -4.853699 -0.481092 -2.094491 21 6 0 -3.089208 2.661996 1.353807 22 6 0 2.397840 -1.348050 2.366204 23 6 0 -5.720248 -0.881244 -1.093575 24 6 0 3.937141 -0.570121 0.504530 25 6 0 -2.655660 3.746366 -0.377840 26 6 0 5.120675 -0.636185 1.247374 27 6 0 3.989614 -0.091613 -0.808316 28 6 0 6.324550 -0.230095 0.700026 29 6 0 5.189472 0.316118 -1.365585 30 6 0 6.364517 0.249876 -0.612556 31 6 0 7.610729 0.671181 -1.184057 32 1 0 -1.541903 -2.019576 1.017024 33 1 0 -0.345679 1.026723 1.126277 34 1 0 -1.811798 0.414554 1.925228 35 1 0 -0.142160 -2.124401 -1.698777 36 1 0 -1.790156 -2.697930 -1.378300 37 1 0 -0.409392 -3.502308 -0.615972 38 1 0 -1.040500 1.204265 -1.362666 39 1 0 -2.815900 0.030308 -2.537545 40 1 0 -5.977903 -1.396783 0.987528 41 1 0 -5.224046 -0.337065 -3.102040 42 1 0 -3.493280 2.294069 2.286076 43 1 0 3.083722 -1.388924 3.198418 44 1 0 -2.683434 4.505155 -1.146659 45 1 0 5.108748 -1.015441 2.262787 46 1 0 3.073019 -0.043906 -1.382753 47 1 0 7.237137 -0.285524 1.282064 48 1 0 5.221913 0.687611 -2.383324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416287 0.000000 3 F 8.729066 4.677216 0.000000 4 O 4.628525 4.258001 6.293800 0.000000 5 N 5.099190 3.581361 6.179201 2.942334 0.000000 6 N 2.557395 5.299932 8.705323 3.122459 4.784771 7 N 5.971761 4.709157 6.520020 2.792884 1.353061 8 N 7.173306 4.928710 6.355537 4.797113 2.186860 9 N 9.348713 12.794812 15.771953 9.517044 11.019274 10 C 3.870973 2.881318 5.665676 1.407145 2.479751 11 C 2.835720 3.087566 6.355928 2.390868 3.841101 12 C 3.691333 2.938083 6.376879 2.406276 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910164 14 C 3.908893 4.111504 6.391790 2.806192 5.027549 15 C 1.748213 4.124059 7.824827 3.030989 4.306095 16 C 5.219911 1.355589 3.584307 3.731101 3.451992 17 C 6.257881 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223706 9.963739 4.401853 5.642507 19 C 6.516377 2.335213 2.342410 4.863026 4.491013 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.971989 3.775029 6.077448 4.213063 1.341063 22 C 1.717333 5.979640 10.134290 5.148926 5.875991 23 C 7.477737 3.587339 1.340824 4.990484 4.980141 24 C 3.983455 7.599915 11.123986 5.187705 6.582042 25 C 7.105346 5.335489 6.583565 4.034642 2.089913 26 C 4.708382 8.689307 12.424110 6.557307 7.722861 27 C 4.970611 8.015443 11.062574 4.887680 6.626444 28 C 6.081071 9.958860 13.526684 7.471868 8.727499 29 C 6.287753 9.374838 12.282859 6.053294 7.770601 30 C 6.763470 10.270579 13.466287 7.258652 8.752172 31 C 8.193881 11.663904 14.730360 8.484811 9.987325 32 H 2.772098 2.336317 6.047754 3.301753 4.109662 33 H 3.316555 3.871645 7.430924 2.586448 2.073616 34 H 3.412128 2.283812 6.344826 3.351883 2.059544 35 H 4.371227 4.959760 6.956318 2.513387 5.186008 36 H 4.780926 3.942138 5.466421 3.089479 5.179008 37 H 3.808061 4.623007 7.074188 3.836103 5.939947 38 H 5.232209 4.594772 6.396428 0.976045 2.459535 39 H 6.472747 4.486319 4.493435 2.330194 3.869905 40 H 6.911919 2.573242 2.606735 5.833754 5.187001 41 H 8.350652 5.187911 2.590514 4.760501 5.457608 42 H 5.866572 3.401060 6.105756 4.884749 2.130107 43 H 2.453444 6.790906 11.092445 6.193306 6.702854 44 H 8.044844 6.337290 7.074825 4.632486 3.131080 45 H 4.439774 8.667353 12.658924 7.060043 7.987537 46 H 4.895011 7.392190 10.139805 3.947909 5.952698 47 H 6.782487 10.818841 14.519683 8.513856 9.642901 48 H 7.109292 9.848876 12.403142 6.198742 8.058531 6 7 8 9 10 6 N 0.000000 7 N 5.086124 0.000000 8 N 6.936393 2.250005 0.000000 9 N 7.606620 10.640112 12.607021 0.000000 10 C 3.216693 2.982714 4.496949 10.349915 0.000000 11 C 2.491210 4.462690 5.936503 10.037334 1.559778 12 C 3.547771 2.433840 3.607639 10.364716 1.545771 13 C 4.662621 3.414853 4.395563 11.798553 1.534867 14 C 3.024341 5.387512 7.022739 10.091604 2.551549 15 C 1.293372 4.906008 6.490549 8.862263 2.557185 16 C 5.503378 4.284756 4.648939 12.889441 2.569215 17 C 5.496462 3.706556 4.730288 12.203352 2.549174 18 C 1.379944 5.997664 7.738465 6.860809 4.434173 19 C 6.833888 5.204265 5.194777 14.190387 3.858990 20 C 6.829037 4.725100 5.264744 13.560276 3.840554 21 C 6.024557 2.196521 1.320054 12.195858 3.602610 22 C 2.309579 6.497127 7.943007 7.766671 4.815491 23 C 7.382333 5.362224 5.460599 14.471757 4.324852 24 C 2.457185 6.696903 8.571254 5.386514 5.537203 25 C 6.389292 1.319905 1.353287 11.668305 4.129639 26 C 3.741228 7.889622 9.654223 4.826546 6.828461 27 C 2.830046 6.464228 8.520511 4.829514 5.580113 28 C 4.874758 8.733885 10.565459 3.505536 7.920738 29 C 4.213304 7.466218 9.536961 3.508046 6.869411 30 C 5.067519 8.548045 10.515105 2.591444 7.942344 31 C 6.467560 9.675908 11.647984 1.157166 9.262388 32 H 3.324526 4.974928 6.090332 10.929919 2.141021 33 H 2.927106 2.737087 4.160671 9.380721 2.157689 34 H 4.017230 3.305956 3.916624 11.038469 2.189879 35 H 2.791840 5.289308 7.165921 9.303360 2.824367 36 H 4.060099 5.511336 6.982399 11.051275 2.769474 37 H 3.260320 6.392723 7.981131 10.143901 3.499912 38 H 3.774074 1.948031 4.079961 9.663198 1.941808 39 H 5.275911 3.568224 4.980924 11.509328 2.712316 40 H 7.561095 6.033643 5.737509 15.024139 4.719588 41 H 7.577482 5.307973 5.861049 13.982477 4.712732 42 H 6.367801 3.225841 2.147864 12.796148 4.009173 43 H 3.351606 7.358423 8.687286 7.734500 5.835510 44 H 7.101869 2.100456 2.148729 11.838374 4.965701 45 H 4.101080 8.320006 9.929545 5.628078 7.127239 46 H 2.447081 5.699361 7.841456 5.649219 4.787583 47 H 5.840711 9.693067 11.449719 3.485116 8.903834 48 H 4.842164 7.581393 9.713910 3.489397 7.188409 11 12 13 14 15 11 C 0.000000 12 C 2.545826 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531652 3.902832 3.080925 0.000000 15 C 1.507727 2.901642 3.874056 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839536 4.480432 17 C 3.565001 3.642737 1.393762 3.629635 4.919929 18 C 3.675780 4.427151 5.906570 4.279189 2.219740 19 C 4.431508 4.393606 2.446737 4.857950 5.814656 20 C 4.735190 4.803306 2.435136 4.685988 6.167028 21 C 4.902046 2.535276 3.618903 6.123383 5.429190 22 C 3.916048 4.579154 6.194220 4.752289 2.437154 23 C 5.061237 5.080182 2.790016 5.189340 6.518352 24 C 4.940433 5.536932 7.038977 5.331907 3.584672 25 C 5.646629 3.480457 4.222429 6.573718 6.157778 26 C 6.167122 6.686948 8.335231 6.594928 4.727563 27 C 5.213718 5.756964 7.038797 5.382954 4.116097 28 C 7.355704 7.803484 9.433184 7.669676 5.972980 29 C 6.573779 7.020197 8.305231 6.651764 5.500029 30 C 7.534404 7.952678 9.424007 7.698208 6.299845 31 C 8.913261 9.275597 10.725592 9.009065 7.715559 32 H 1.092992 2.824818 2.626019 2.152476 2.108998 33 H 2.802581 1.090993 3.463624 4.143350 2.580829 34 H 2.759205 1.088562 2.833635 4.233314 3.104935 35 H 2.162840 4.171545 3.551859 1.089514 2.740575 36 H 2.173435 4.244858 2.714423 1.091641 3.442830 37 H 2.164816 4.701552 4.020435 1.092139 2.717001 38 H 3.224066 2.417230 2.740480 3.772060 3.757178 39 H 3.754303 3.879390 2.126869 3.632150 4.951602 40 H 5.141136 5.074106 3.422018 5.636624 6.450432 41 H 5.619711 5.714107 3.420740 5.390110 7.028471 42 H 5.089131 2.874171 3.928309 6.399843 5.605366 43 H 4.950541 5.459983 7.196488 5.791730 3.496411 44 H 6.496733 4.463948 5.020051 7.290914 7.000551 45 H 6.353207 6.880579 8.607981 6.893737 4.856514 46 H 4.557373 5.139062 6.185371 4.630824 3.704622 47 H 8.295854 8.714936 10.420353 8.640676 6.870248 48 H 7.035105 7.438109 8.547827 6.985656 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628515 6.822985 0.000000 19 C 1.381646 2.781082 7.985594 0.000000 20 C 2.749745 1.389405 8.153463 2.420755 0.000000 21 C 3.736298 4.310478 6.802359 4.494525 4.988305 22 C 6.648295 7.298990 1.365074 7.994788 8.557700 23 C 2.360534 2.382831 8.639316 1.384127 1.383062 24 C 7.900646 7.800649 1.474503 9.251735 9.167426 25 C 4.866879 4.342540 7.253177 5.534437 5.064550 26 C 9.114145 9.158352 2.509401 10.477523 10.520468 27 C 8.087836 7.571487 2.481297 9.393160 8.944838 28 C 10.304489 10.148407 3.777946 11.661784 11.524997 29 C 9.405535 8.737008 3.759524 10.694437 10.101095 30 C 10.439462 9.964181 4.269390 11.764710 11.339260 31 C 11.787777 11.184378 5.703650 13.099180 12.550641 32 H 2.731922 3.837792 4.309580 3.952580 4.797546 33 H 4.128814 4.489836 3.605686 5.458305 5.741872 34 H 2.887876 4.130001 4.747996 4.162408 5.119910 35 H 4.569586 3.850055 4.088660 5.592988 5.005562 36 H 3.391531 3.002026 5.344934 4.173254 3.848713 37 H 4.554639 4.627859 4.298081 5.514630 5.573654 38 H 4.021839 2.914371 4.930284 5.079688 4.232786 39 H 3.345376 1.082579 6.622991 3.863588 2.147196 40 H 2.150408 3.863338 8.630486 1.082310 3.406048 41 H 3.832695 2.164024 8.929250 3.394033 1.083077 42 H 3.669572 4.802997 7.064721 4.354974 5.361122 43 H 7.567524 8.338514 2.208185 8.902149 9.583407 44 H 5.752679 4.892436 7.967918 6.315088 5.520063 45 H 9.242173 9.552516 2.738802 10.605501 10.886770 46 H 7.318899 6.606590 2.665640 8.581654 7.970606 47 H 11.238951 11.180433 4.653033 12.603912 12.554986 48 H 9.739603 8.814005 4.626658 10.975835 10.147278 21 22 23 24 25 21 C 0.000000 22 C 6.871180 0.000000 23 C 5.046444 8.836930 0.000000 24 C 7.780581 2.537805 9.793667 0.000000 25 C 2.088642 7.682494 5.596316 7.929418 0.000000 26 C 8.848249 3.028591 11.093499 1.398904 9.073008 27 C 7.897270 3.766956 9.746092 1.398317 7.686030 28 C 9.869674 4.409651 12.195005 2.419412 9.880193 29 C 9.024123 4.948628 10.978600 2.418901 8.619068 30 C 9.952781 5.211613 12.147114 2.795073 9.676990 31 C 11.175543 6.622376 13.421369 4.229350 10.747348 32 H 4.942134 4.218152 4.817572 5.690649 6.035908 33 H 3.202006 3.834561 6.119974 4.612919 3.872318 34 H 2.647507 4.585006 5.105707 6.003188 4.137294 35 H 6.396324 4.855759 5.746892 4.889893 6.521385 36 H 6.154734 5.777785 4.339013 6.393321 6.578675 37 H 7.004290 4.627607 5.941655 5.361492 7.592476 38 H 3.701542 5.678113 5.130477 5.604621 3.168739 39 H 4.705646 7.289013 3.369156 7.430902 4.301057 40 H 4.995238 8.488591 2.159434 9.961162 6.273238 41 H 5.779833 9.434878 2.139224 9.848300 5.540062 42 H 1.080634 6.926525 5.144322 8.160187 3.147575 43 H 7.610362 1.079206 9.807590 2.942073 8.491250 44 H 3.132766 8.509968 6.183717 8.503932 1.080562 45 H 9.030852 2.733194 11.338004 2.159269 9.483341 46 H 7.265240 4.026331 8.837777 2.141366 6.942174 47 H 10.739015 5.071797 13.186826 3.402283 10.811052 48 H 9.324113 5.888745 11.129045 3.401798 8.685281 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135681 8.073648 7.512902 8.385548 33 H 5.714976 4.877304 6.800973 6.111647 6.975225 34 H 7.044339 6.433106 8.253293 7.736725 8.562686 35 H 6.212248 4.690065 7.152691 5.873113 7.010986 36 H 7.674930 6.365808 8.732588 7.602622 8.704862 37 H 6.501412 5.569658 7.601658 6.818326 7.743691 38 H 6.939715 5.223854 7.781777 6.292962 7.503853 39 H 8.818110 7.022829 9.700387 8.095750 9.382636 40 H 11.127644 10.211754 12.360993 11.540426 12.554166 41 H 11.225869 9.498050 12.158832 10.577489 11.867469 42 H 9.157812 8.441591 10.260446 9.624817 10.476496 43 H 2.919309 4.307851 4.252977 5.307681 5.288933 44 H 9.647222 8.110137 10.342950 8.920684 10.012896 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146924 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292676 3.274572 0.000000 34 H 9.925599 2.612023 1.778364 0.000000 35 H 8.257573 3.057097 4.236972 4.729418 0.000000 36 H 9.988257 2.501874 4.715131 4.538868 1.774128 37 H 9.058867 2.479465 4.853000 4.875063 1.772712 38 H 8.669478 4.038252 2.590201 3.468255 3.464102 39 H 10.533625 4.296517 4.529728 4.590448 3.534854 40 H 13.915572 4.479602 6.133073 4.638605 6.465412 41 H 13.016400 5.775440 6.598261 6.122237 5.566801 42 H 11.746259 4.901622 3.585903 2.547582 6.828758 43 H 6.629020 5.152922 4.678665 5.370257 5.910141 44 H 10.985014 6.968266 4.767686 5.189341 7.121371 45 H 4.580975 6.840422 5.934043 7.074800 6.670519 46 H 4.598004 5.564145 4.373669 5.917293 3.842618 47 H 2.671443 8.952582 7.697101 9.098736 8.168287 48 H 2.673004 8.039927 6.590173 8.252955 6.095023 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973582 4.807044 0.000000 39 H 3.136763 4.686480 2.431164 0.000000 40 H 4.982704 6.165448 6.055312 4.945805 0.000000 41 H 4.509607 6.275363 4.785726 2.500556 4.291371 42 H 6.422487 7.178456 4.529584 5.371293 4.634865 43 H 6.812822 5.587290 6.673629 8.349913 9.327440 44 H 7.261958 8.341004 3.693476 4.687896 7.088100 45 H 7.980174 6.702360 7.475578 9.323993 11.166268 46 H 5.540247 4.967463 4.298764 6.001535 9.453449 47 H 9.715414 8.509973 8.816652 10.758844 13.264951 48 H 7.851183 7.238132 6.366042 8.066119 11.880371 41 42 43 44 45 41 H 0.000000 42 H 6.241011 0.000000 43 H 10.479560 7.593007 0.000000 44 H 5.807351 4.162743 9.320941 0.000000 45 H 11.662256 9.216740 2.261775 10.139991 0.000000 46 H 8.478395 7.876721 4.774550 7.340739 4.286962 47 H 13.210000 11.081706 4.705397 11.281269 2.454513 48 H 10.520674 10.016916 6.327693 8.865522 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480726 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748655 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8414497277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 724. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000214 -0.000001393 -0.000000996 2 9 0.000000199 -0.000001109 -0.000000315 3 9 0.000000124 0.000000422 0.000000090 4 8 -0.000000325 0.000000597 0.000000292 5 7 -0.000000209 -0.000000676 0.000001242 6 7 0.000000303 0.000000110 -0.000000668 7 7 -0.000000090 0.000000056 0.000001444 8 7 -0.000000073 -0.000000612 0.000002385 9 7 -0.000000121 0.000001376 -0.000000082 10 6 0.000000166 0.000000037 -0.000000151 11 6 0.000000034 -0.000000000 -0.000000640 12 6 0.000000064 -0.000000529 0.000000589 13 6 -0.000000056 0.000000187 -0.000000025 14 6 0.000000153 0.000000357 -0.000001391 15 6 0.000000172 -0.000000601 -0.000000652 16 6 -0.000000080 -0.000000539 0.000000033 17 6 -0.000000108 0.000000789 0.000000271 18 6 -0.000000104 -0.000000511 -0.000000914 19 6 0.000000355 -0.000000345 0.000000039 20 6 -0.000000145 0.000000871 0.000000263 21 6 0.000000099 -0.000000782 0.000001834 22 6 0.000000301 -0.000001200 -0.000000732 23 6 -0.000000340 0.000000294 -0.000000301 24 6 0.000000107 -0.000000035 -0.000000589 25 6 -0.000000379 0.000000121 0.000002510 26 6 0.000000149 -0.000000480 -0.000000718 27 6 -0.000000136 0.000000618 -0.000000256 28 6 0.000000023 -0.000000076 -0.000000503 29 6 -0.000000026 0.000000974 -0.000000077 30 6 0.000000030 0.000000740 -0.000000446 31 6 -0.000000256 0.000000899 -0.000000148 32 1 0.000000125 -0.000000629 -0.000000915 33 1 0.000000044 -0.000000636 0.000000674 34 1 0.000000083 -0.000001274 0.000000400 35 1 -0.000000047 0.000000949 -0.000001043 36 1 0.000000032 0.000000662 -0.000001256 37 1 0.000000103 0.000000315 -0.000001780 38 1 -0.000000048 0.000000702 0.000000836 39 1 -0.000000146 0.000001200 0.000000319 40 1 0.000000097 -0.000000853 -0.000000288 41 1 -0.000000274 0.000001413 0.000000291 42 1 0.000000027 -0.000001418 0.000001519 43 1 0.000000287 -0.000001580 -0.000000978 44 1 -0.000000268 0.000000462 0.000002655 45 1 0.000000198 -0.000000942 -0.000000946 46 1 -0.000000176 0.000000841 -0.000000180 47 1 0.000000125 -0.000000301 -0.000000729 48 1 -0.000000205 0.000001531 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000745 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 0.000000057 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 20 90 DE= -4.91D-11 DEPred=-2.17D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00133 0.00223 0.00308 0.00340 0.00546 Eigenvalues --- 0.00578 0.01006 0.01205 0.01525 0.01652 Eigenvalues --- 0.01842 0.01895 0.01991 0.02112 0.02121 Eigenvalues --- 0.02173 0.02186 0.02206 0.02210 0.02227 Eigenvalues --- 0.02228 0.02237 0.02244 0.02265 0.02280 Eigenvalues --- 0.02303 0.02310 0.02344 0.02479 0.02495 Eigenvalues --- 0.02546 0.02826 0.02937 0.03615 0.03972 Eigenvalues --- 0.04936 0.04958 0.05249 0.05478 0.05601 Eigenvalues --- 0.05680 0.05894 0.06084 0.06592 0.07015 Eigenvalues --- 0.07478 0.08283 0.08335 0.09471 0.12405 Eigenvalues --- 0.14084 0.14539 0.15170 0.15938 0.15992 Eigenvalues --- 0.15996 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16020 0.16064 0.16152 0.16674 0.16986 Eigenvalues --- 0.17950 0.19253 0.20834 0.21950 0.22285 Eigenvalues --- 0.22696 0.22855 0.23200 0.23806 0.24099 Eigenvalues --- 0.24387 0.24629 0.24770 0.24957 0.24991 Eigenvalues --- 0.25210 0.25827 0.26309 0.26871 0.27865 Eigenvalues --- 0.27930 0.29002 0.29589 0.31266 0.31577 Eigenvalues --- 0.32270 0.32694 0.34133 0.34558 0.34639 Eigenvalues --- 0.34732 0.34802 0.34884 0.34993 0.35234 Eigenvalues --- 0.35496 0.35511 0.35563 0.35626 0.35699 Eigenvalues --- 0.35735 0.35779 0.35865 0.36018 0.36178 Eigenvalues --- 0.36396 0.40454 0.42207 0.42626 0.42871 Eigenvalues --- 0.43168 0.43968 0.45042 0.45784 0.46459 Eigenvalues --- 0.46929 0.47118 0.47714 0.48082 0.48392 Eigenvalues --- 0.48840 0.49531 0.50056 0.51040 0.52012 Eigenvalues --- 0.52932 0.53490 0.55711 0.56424 0.61677 Eigenvalues --- 0.63575 0.67312 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.45156894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32629980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 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0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.543651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756056 2.566260 2 9 0 -3.543384 -1.064400 1.751916 3 9 0 -7.013217 -1.084968 -1.384353 4 8 0 -0.862907 0.247616 -1.285227 5 7 0 -2.102866 2.038669 0.692640 6 7 0 1.537949 -1.033561 0.245859 7 7 0 -1.813327 2.731633 -0.432857 8 7 0 -3.461667 3.752070 0.709161 9 7 0 8.616651 1.011323 -1.643870 10 6 0 -1.550182 -0.226184 -0.152432 11 6 0 -0.892478 -1.580428 0.255434 12 6 0 -1.404842 0.801800 0.992789 13 6 0 -3.031915 -0.458060 -0.478804 14 6 0 -0.804406 -2.536394 -0.938020 15 6 0 0.471521 -1.408344 0.874414 16 6 0 -3.957969 -0.864486 0.476857 17 6 0 -3.518059 -0.274825 -1.772118 18 6 0 2.642583 -0.990284 1.071786 19 6 0 -5.295655 -1.082363 0.208399 20 6 0 -4.853719 -0.481088 -2.094472 21 6 0 -3.089150 2.662017 1.353798 22 6 0 2.397832 -1.348096 2.366195 23 6 0 -5.720262 -0.881229 -1.093547 24 6 0 3.937129 -0.570120 0.504536 25 6 0 -2.655612 3.746366 -0.377865 26 6 0 5.120661 -0.636172 1.247385 27 6 0 3.989601 -0.091605 -0.808307 28 6 0 6.324532 -0.230063 0.700044 29 6 0 5.189456 0.316144 -1.365569 30 6 0 6.364499 0.249915 -0.612537 31 6 0 7.610707 0.671240 -1.184029 32 1 0 -1.541914 -2.019590 1.017012 33 1 0 -0.345656 1.026699 1.126249 34 1 0 -1.811778 0.414549 1.925209 35 1 0 -0.142163 -2.124430 -1.698784 36 1 0 -1.790166 -2.697943 -1.378315 37 1 0 -0.409414 -3.502333 -0.615978 38 1 0 -1.040494 1.204237 -1.362693 39 1 0 -2.815920 0.030292 -2.537548 40 1 0 -5.977901 -1.396759 0.987560 41 1 0 -5.224075 -0.337062 -3.102018 42 1 0 -3.493212 2.294105 2.286078 43 1 0 3.083715 -1.388984 3.198408 44 1 0 -2.683384 4.505149 -1.146690 45 1 0 5.108735 -1.015431 2.262797 46 1 0 3.073007 -0.043908 -1.382748 47 1 0 7.237118 -0.285482 1.282085 48 1 0 5.221896 0.687643 -2.383306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099210 3.581368 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122459 4.784740 7 N 5.971785 4.709161 6.520019 2.792880 1.353061 8 N 7.173323 4.928732 6.355568 4.797118 2.186860 9 N 9.348713 12.794781 15.771954 9.517032 11.019199 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111510 6.391806 2.806187 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306089 16 C 5.219904 1.355589 3.584306 3.731101 3.451996 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223685 9.963737 4.401860 5.642481 19 C 6.516366 2.335213 2.342410 4.863025 4.491017 20 C 7.393016 4.105111 2.352099 4.136722 4.656647 21 C 5.972005 3.775051 6.077472 4.213068 1.341063 22 C 1.717333 5.979621 10.134283 5.148942 5.875989 23 C 7.477731 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599891 11.123985 5.187706 6.581998 25 C 7.105368 5.335501 6.583580 4.034643 2.089913 26 C 4.708383 8.689281 12.424107 6.557308 7.722814 27 C 4.970610 8.015418 11.062576 4.887674 6.626391 28 C 6.081072 9.958831 13.526681 7.471865 8.727442 29 C 6.287752 9.374812 12.282861 6.053284 7.770539 30 C 6.763471 10.270550 13.466287 7.258645 8.752108 31 C 8.193881 11.663874 14.730361 8.484800 9.987254 32 H 2.772095 2.336312 6.047745 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586453 2.073617 34 H 3.412144 2.283808 6.344818 3.351883 2.059544 35 H 4.371214 4.959767 6.956344 2.513385 5.186006 36 H 4.780917 3.942154 5.466441 3.089464 5.179008 37 H 3.808042 4.623008 7.074197 3.836100 5.939946 38 H 5.232229 4.594775 6.396432 0.976045 2.459533 39 H 6.472755 4.486318 4.493435 2.330193 3.869902 40 H 6.911905 2.573243 2.606734 5.833754 5.187007 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866582 3.401089 6.105786 4.884756 2.130107 43 H 2.453444 6.790886 11.092436 6.193324 6.702857 44 H 8.044867 6.337302 7.074839 4.632485 3.131079 45 H 4.439776 8.667327 12.658919 7.060047 7.987497 46 H 4.895009 7.392168 10.139809 3.947901 5.952648 47 H 6.782489 10.818811 14.519680 8.513853 9.642843 48 H 7.109292 9.848850 12.403147 6.198729 8.058465 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640040 12.606912 0.000000 10 C 3.216683 2.982711 4.496957 10.349894 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547742 2.433840 3.607639 10.364661 1.545770 13 C 4.662617 3.414851 4.395581 11.798540 1.534867 14 C 3.024352 5.387506 7.022750 10.091622 2.551549 15 C 1.293373 4.906006 6.490543 8.862262 2.557185 16 C 5.503368 4.284757 4.648964 12.889423 2.569216 17 C 5.496465 3.706551 4.730308 12.203352 2.549174 18 C 1.379944 5.997646 7.738429 6.860809 4.434167 19 C 6.833881 5.204266 5.194806 14.190373 3.858991 20 C 6.829041 4.725096 5.264769 13.560281 3.840554 21 C 6.024522 2.196521 1.320054 12.195760 3.602618 22 C 2.309579 6.497134 7.942996 7.766671 4.815495 23 C 7.382333 5.362222 5.460629 14.471755 4.324852 24 C 2.457185 6.696867 8.571195 5.386514 5.537191 25 C 6.389263 1.319905 1.353287 11.668210 4.129642 26 C 3.741229 7.889582 9.654155 4.826545 6.828450 27 C 2.830044 6.464179 8.520443 4.829514 5.580097 28 C 4.874759 8.733834 10.565376 3.505535 7.920723 29 C 4.213301 7.466157 9.536877 3.508047 6.869392 30 C 5.067518 8.547985 10.515014 2.591443 7.942326 31 C 6.467559 9.675841 11.647882 1.157166 9.262368 32 H 3.324527 4.974927 6.090343 10.929920 2.141021 33 H 2.927067 2.737091 4.160665 9.380658 2.157690 34 H 4.017202 3.305957 3.916624 11.038414 2.189877 35 H 2.791847 5.289301 7.165930 9.303375 2.824369 36 H 4.060106 5.511327 6.982416 11.051290 2.769472 37 H 3.260341 6.392717 7.981140 10.143939 3.499911 38 H 3.774062 1.948026 4.079964 9.663163 1.941808 39 H 5.275918 3.568216 4.980938 11.509334 2.712315 40 H 7.561087 6.033646 5.737540 15.024121 4.719589 41 H 7.577491 5.307968 5.861073 13.982491 4.712732 42 H 6.367765 3.225841 2.147864 12.796046 4.009183 43 H 3.351606 7.358436 8.687278 7.734501 5.835515 44 H 7.101841 2.100456 2.148729 11.838276 4.965703 45 H 4.101082 8.319975 9.929483 5.628077 7.127231 46 H 2.447076 5.699314 7.841397 5.649219 4.787565 47 H 5.840712 9.693016 11.449632 3.485114 8.903820 48 H 4.842161 7.581327 9.713822 3.489397 7.188388 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565002 3.642735 1.393762 3.629645 4.919933 18 C 3.675779 4.427128 5.906566 4.279195 2.219739 19 C 4.431507 4.393604 2.446737 4.857963 5.814650 20 C 4.735192 4.803305 2.435136 4.686001 6.167031 21 C 4.902051 2.535276 3.618920 6.123394 5.429182 22 C 3.916048 4.579152 6.194218 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189355 6.518350 24 C 4.940433 5.536896 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222438 6.573721 6.157775 26 C 6.167124 6.686911 8.335223 6.594941 4.727564 27 C 5.213716 5.756921 7.038789 5.382966 4.116096 28 C 7.355705 7.803440 9.433174 7.669692 5.972981 29 C 6.573778 7.020148 8.305220 6.651778 5.500027 30 C 7.534403 7.952629 9.423997 7.698224 6.299844 31 C 8.913260 9.275544 10.725580 9.009082 7.715558 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580820 34 H 2.759202 1.088562 2.833629 4.233313 3.104926 35 H 2.162840 4.171540 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754304 3.879387 2.126868 3.632156 4.951608 40 H 5.141135 5.074106 3.422019 5.636637 6.450424 41 H 5.619714 5.714105 3.420740 5.390123 7.028475 42 H 5.089139 2.874171 3.928330 6.399860 5.605357 43 H 4.950541 5.459985 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353210 6.880548 8.607974 6.893750 4.856516 46 H 4.557368 5.139021 6.185363 4.630832 3.704618 47 H 8.295856 8.714893 10.420343 8.640693 6.870249 48 H 7.035102 7.438058 8.547816 6.985670 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736321 4.310494 6.802323 4.494550 4.988325 22 C 6.648285 7.298994 1.365074 7.994776 8.557702 23 C 2.360535 2.382831 8.639314 1.384128 1.383062 24 C 7.900633 7.800653 1.474503 9.251724 9.167431 25 C 4.866892 4.342549 7.253152 5.534451 5.064561 26 C 9.114130 9.158354 2.509402 10.477510 10.520471 27 C 8.087822 7.571490 2.481297 9.393150 8.944844 28 C 10.304472 10.148408 3.777946 11.661770 11.525001 29 C 9.405520 8.737010 3.759524 10.694426 10.101101 30 C 10.439445 9.964182 4.269390 11.764697 11.339265 31 C 11.787759 11.184378 5.703650 13.099166 12.550645 32 H 2.731914 3.837785 4.309580 3.952572 4.797539 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887869 4.129995 4.747970 4.162400 5.119903 35 H 4.569601 3.850076 4.088662 5.593007 5.005587 36 H 3.391548 3.002031 5.344938 4.173274 3.848725 37 H 4.554643 4.627866 4.298095 5.514636 5.573663 38 H 4.021843 2.914375 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669601 4.803017 7.064680 4.355006 5.361147 43 H 7.567513 8.338519 2.208185 8.902135 9.583408 44 H 5.752691 4.892443 7.967895 6.315102 5.520073 45 H 9.242158 9.552518 2.738803 10.605487 10.886772 46 H 7.318887 6.606594 2.665639 8.581646 7.970613 47 H 11.238933 11.180434 4.653034 12.603897 12.554989 48 H 9.739588 8.814007 4.626657 10.975826 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046468 8.836925 0.000000 24 C 7.780524 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596330 7.929370 0.000000 26 C 8.848184 3.028592 11.093495 1.398905 9.072954 27 C 7.897205 3.766957 9.746092 1.398316 7.685971 28 C 9.869596 4.409652 12.195001 2.419412 9.880125 29 C 9.024045 4.948628 10.978599 2.418901 8.618994 30 C 9.952697 5.211614 12.147111 2.795073 9.676913 31 C 11.175451 6.622376 13.421367 4.229350 10.747260 32 H 4.942146 4.218151 4.817563 5.690650 6.035913 33 H 3.201999 3.834560 6.119973 4.612874 3.872317 34 H 2.647508 4.584998 5.105700 6.003151 4.137294 35 H 6.396332 4.855752 5.746916 4.889900 6.521387 36 H 6.154752 5.777783 4.339032 6.393330 6.578678 37 H 7.004299 4.627604 5.941664 5.361516 7.592479 38 H 3.701545 5.678124 5.130482 5.604607 3.168739 39 H 4.705657 7.289024 3.369156 7.430912 4.301062 40 H 4.995265 8.488575 2.159433 9.961148 6.273254 41 H 5.779852 9.434883 2.139223 9.848311 5.540072 42 H 1.080634 6.926504 5.144352 8.160125 3.147575 43 H 7.610351 1.079206 9.807584 2.942074 8.491255 44 H 3.132766 8.509970 6.183731 8.503887 1.080562 45 H 9.030793 2.733194 11.337999 2.159269 9.483295 46 H 7.265183 4.026331 8.837779 2.141366 6.942121 47 H 10.738934 5.071798 13.186821 3.402283 10.810982 48 H 9.324033 5.888746 11.129046 3.401798 8.685201 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135680 8.073651 7.512901 8.385549 33 H 5.714931 4.877250 6.800920 6.111588 6.975167 34 H 7.044301 6.433063 8.253248 7.736678 8.562638 35 H 6.212257 4.690075 7.152702 5.873125 7.010999 36 H 7.674941 6.365816 8.732602 7.602632 8.704875 37 H 6.501440 5.569685 7.601690 6.818357 7.743724 38 H 6.939700 5.223831 7.781755 6.292932 7.503825 39 H 8.818118 7.022838 9.700394 8.095757 9.382644 40 H 11.127627 10.211741 12.360975 11.540412 12.554150 41 H 11.225878 9.498063 12.158843 10.577503 11.867482 42 H 9.157741 8.441524 10.260362 9.624738 10.476409 43 H 2.919309 4.307852 4.252978 5.307683 5.288935 44 H 9.647170 8.110079 10.342882 8.920609 10.012818 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274575 0.000000 34 H 9.925547 2.612026 1.778364 0.000000 35 H 8.257587 3.057096 4.236961 4.729414 0.000000 36 H 9.988271 2.501876 4.715125 4.538870 1.774128 37 H 9.058903 2.479463 4.852994 4.875061 1.772712 38 H 8.669446 4.038251 2.590203 3.468253 3.464099 39 H 10.533631 4.296510 4.529729 4.590441 3.534873 40 H 13.915555 4.479595 6.133071 4.638599 6.465430 41 H 13.016413 5.775433 6.598262 6.122230 5.566829 42 H 11.746163 4.901638 3.585893 2.547582 6.828770 43 H 6.629022 5.152921 4.678670 5.370253 5.910132 44 H 10.984924 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840427 5.934005 7.074766 6.670527 46 H 4.598004 5.564140 4.373617 5.917253 3.842626 47 H 2.671442 8.952586 7.697049 9.098691 8.168299 48 H 2.673004 8.039925 6.590112 8.252906 6.095036 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807042 0.000000 39 H 3.136759 4.686485 2.431167 0.000000 40 H 4.982727 6.165454 6.055316 4.945804 0.000000 41 H 4.509617 6.275373 4.785730 2.500557 4.291370 42 H 6.422514 7.178470 4.529587 5.371307 4.634900 43 H 6.812817 5.587283 6.673645 8.349924 9.327421 44 H 7.261957 8.341005 3.693476 4.687900 7.088115 45 H 7.980186 6.702386 7.475568 9.324001 11.166250 46 H 5.540251 4.967484 4.298739 6.001544 9.453439 47 H 9.715429 8.510007 8.816630 10.758852 13.264932 48 H 7.851192 7.238163 6.366008 8.066126 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479565 7.592987 0.000000 44 H 5.807360 4.162743 9.320950 0.000000 45 H 11.662264 9.216673 2.261773 10.139947 0.000000 46 H 8.478409 7.876663 4.774551 7.340686 4.286962 47 H 13.210010 11.081618 4.705398 11.281199 2.454514 48 H 10.520689 10.016835 6.327696 8.865440 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421625901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3131 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000276 -0.000001341 -0.000000908 2 9 0.000000196 -0.000001161 -0.000000128 3 9 -0.000000125 0.000000389 -0.000000022 4 8 -0.000000096 0.000000625 0.000000247 5 7 -0.000000017 -0.000000477 0.000001372 6 7 -0.000000034 -0.000000185 -0.000000567 7 7 -0.000000217 0.000000173 0.000001787 8 7 -0.000000170 -0.000000622 0.000002361 9 7 -0.000000247 0.000001267 -0.000000053 10 6 -0.000000013 -0.000000034 0.000000148 11 6 0.000000103 -0.000000228 -0.000000803 12 6 0.000000094 -0.000000654 0.000000593 13 6 -0.000000015 0.000000069 0.000000074 14 6 -0.000000002 0.000000516 -0.000001225 15 6 0.000000159 -0.000000376 -0.000000864 16 6 0.000000161 -0.000000408 -0.000000292 17 6 -0.000000156 0.000000780 0.000000141 18 6 0.000000251 -0.000000417 -0.000000591 19 6 -0.000000131 -0.000000405 -0.000000245 20 6 -0.000000133 0.000000887 0.000000145 21 6 -0.000000055 -0.000000837 0.000001636 22 6 0.000000224 -0.000001173 -0.000000953 23 6 0.000000089 0.000000288 0.000000214 24 6 0.000000026 -0.000000104 -0.000000590 25 6 -0.000000148 0.000000059 0.000002230 26 6 0.000000113 -0.000000403 -0.000000734 27 6 -0.000000043 0.000000641 -0.000000323 28 6 0.000000046 -0.000000061 -0.000000647 29 6 -0.000000168 0.000000976 -0.000000162 30 6 -0.000000083 0.000000600 -0.000000236 31 6 -0.000000013 0.000001096 -0.000000241 32 1 0.000000205 -0.000000656 -0.000000916 33 1 0.000000025 -0.000000638 0.000000623 34 1 0.000000135 -0.000001101 0.000000411 35 1 -0.000000021 0.000000900 -0.000001104 36 1 0.000000020 0.000000643 -0.000001284 37 1 0.000000142 0.000000285 -0.000001843 38 1 -0.000000173 0.000000695 0.000000765 39 1 -0.000000212 0.000001244 0.000000280 40 1 0.000000184 -0.000000840 -0.000000222 41 1 -0.000000218 0.000001418 0.000000274 42 1 0.000000042 -0.000001433 0.000001581 43 1 0.000000331 -0.000001589 -0.000000940 44 1 -0.000000355 0.000000492 0.000002741 45 1 0.000000231 -0.000001012 -0.000000860 46 1 -0.000000097 0.000000916 -0.000000220 47 1 0.000000112 -0.000000363 -0.000000658 48 1 -0.000000226 0.000001558 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002741 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 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 20 91 DE= 6.82D-12 DEPred=-1.54D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00143 0.00185 0.00296 0.00332 0.00536 Eigenvalues --- 0.00576 0.01001 0.01180 0.01525 0.01649 Eigenvalues --- 0.01843 0.01899 0.01981 0.02112 0.02121 Eigenvalues --- 0.02173 0.02184 0.02206 0.02209 0.02227 Eigenvalues --- 0.02229 0.02237 0.02244 0.02265 0.02279 Eigenvalues --- 0.02304 0.02310 0.02345 0.02473 0.02493 Eigenvalues --- 0.02545 0.02822 0.02935 0.03599 0.03974 Eigenvalues --- 0.04914 0.04959 0.05245 0.05474 0.05600 Eigenvalues --- 0.05680 0.05894 0.06087 0.06601 0.06991 Eigenvalues --- 0.07493 0.08288 0.08333 0.09478 0.12386 Eigenvalues --- 0.14081 0.14579 0.15261 0.15912 0.15992 Eigenvalues --- 0.15996 0.15999 0.16000 0.16005 0.16010 Eigenvalues --- 0.16020 0.16063 0.16150 0.16678 0.16994 Eigenvalues --- 0.17928 0.19212 0.20811 0.21943 0.22322 Eigenvalues --- 0.22714 0.22887 0.23275 0.23806 0.24095 Eigenvalues --- 0.24385 0.24639 0.24734 0.24987 0.24997 Eigenvalues --- 0.25159 0.25827 0.26272 0.26892 0.27894 Eigenvalues --- 0.28015 0.28981 0.29600 0.31290 0.31593 Eigenvalues --- 0.32269 0.32701 0.34134 0.34555 0.34641 Eigenvalues --- 0.34741 0.34805 0.34871 0.34998 0.35234 Eigenvalues --- 0.35492 0.35511 0.35554 0.35624 0.35699 Eigenvalues --- 0.35734 0.35782 0.35861 0.36023 0.36170 Eigenvalues --- 0.36394 0.40444 0.42212 0.42803 0.42860 Eigenvalues --- 0.43174 0.44277 0.45144 0.45833 0.46493 Eigenvalues --- 0.46926 0.47138 0.47707 0.48093 0.48422 Eigenvalues --- 0.48858 0.49594 0.50111 0.51091 0.52002 Eigenvalues --- 0.52968 0.53504 0.55660 0.56445 0.61719 Eigenvalues --- 0.63670 0.67263 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.74614336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43028749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 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2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D1 0.00639 -0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11147 -0.00000 0.00000 -0.00001 -0.00001 3.11147 D9 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00001 -0.00001 -0.98772 D11 1.09961 -0.00000 0.00000 -0.00001 -0.00001 1.09960 D12 -3.12181 -0.00000 0.00000 -0.00001 -0.00001 -3.12182 D13 2.11495 -0.00000 0.00000 -0.00002 -0.00002 2.11493 D14 -2.08091 -0.00000 0.00000 -0.00002 -0.00002 -2.08094 D15 -0.01915 -0.00000 0.00000 -0.00002 -0.00002 -0.01917 D16 -0.00586 0.00000 0.00000 -0.00000 -0.00000 -0.00586 D17 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D18 -3.11187 0.00000 0.00000 0.00001 0.00001 -3.11186 D19 0.03484 0.00000 0.00000 0.00001 0.00001 0.03485 D20 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D21 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12217 D22 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D23 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D24 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 -0.00000 0.00000 0.00000 0.00000 0.00752 D27 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D29 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D30 -0.90062 -0.00000 0.00000 -0.00001 -0.00001 -0.90063 D31 1.26410 -0.00000 0.00000 -0.00001 -0.00001 1.26409 D32 -2.97024 0.00000 0.00000 -0.00001 -0.00001 -2.97025 D33 -2.96997 -0.00000 0.00000 -0.00001 -0.00001 -2.96997 D34 -0.80524 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D35 1.24360 -0.00000 0.00000 -0.00001 -0.00001 1.24360 D36 1.19270 -0.00000 0.00000 -0.00001 -0.00001 1.19269 D37 -2.92576 -0.00000 0.00000 -0.00001 -0.00001 -2.92577 D38 -0.87691 -0.00000 0.00000 -0.00001 -0.00001 -0.87692 D39 1.17505 0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 -0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 0.00000 0.00000 -3.01251 D42 -3.05806 0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 0.00000 0.00000 0.00000 0.00000 1.13938 D44 -0.96244 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 -0.00000 0.00000 0.00001 0.00001 -3.03427 D47 1.14710 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0.00000 -0.00002 -0.00002 -2.15750 D66 0.95678 -0.00000 0.00000 -0.00002 -0.00002 0.95675 D67 -0.09108 -0.00000 0.00000 -0.00002 -0.00002 -0.09110 D68 3.02317 -0.00000 0.00000 -0.00002 -0.00002 3.02315 D69 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D70 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D71 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D74 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D75 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D76 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D78 0.00236 0.00000 0.00000 -0.00000 -0.00000 0.00236 D79 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 -0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D89 -3.02423 0.00000 0.00000 0.00003 0.00003 -3.02420 D90 0.11826 0.00000 0.00000 0.00003 0.00003 0.11828 D91 0.12372 0.00000 0.00000 0.00003 0.00003 0.12375 D92 -3.01698 0.00000 0.00000 0.00003 0.00003 -3.01695 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000030 0.000004 NO Predicted change in Energy=-1.008285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756002 2.566277 2 9 0 -3.543394 -1.064406 1.751910 3 9 0 -7.013201 -1.084990 -1.384388 4 8 0 -0.862902 0.247639 -1.285206 5 7 0 -2.102894 2.038674 0.692658 6 7 0 1.537957 -1.033554 0.245863 7 7 0 -1.813348 2.731649 -0.432830 8 7 0 -3.461728 3.752048 0.709164 9 7 0 8.616671 1.011257 -1.643900 10 6 0 -1.550183 -0.226170 -0.152419 11 6 0 -0.892471 -1.580411 0.255445 12 6 0 -1.404859 0.801811 0.992807 13 6 0 -3.031911 -0.458055 -0.478804 14 6 0 -0.804395 -2.536375 -0.938010 15 6 0 0.471527 -1.408320 0.874424 16 6 0 -3.957970 -0.864491 0.476848 17 6 0 -3.518046 -0.274820 -1.772122 18 6 0 2.642591 -0.990267 1.071790 19 6 0 -5.295653 -1.082377 0.208379 20 6 0 -4.853702 -0.481092 -2.094487 21 6 0 -3.089202 2.661999 1.353801 22 6 0 2.397838 -1.348053 2.366205 23 6 0 -5.720250 -0.881243 -1.093569 24 6 0 3.937139 -0.570121 0.504532 25 6 0 -2.655653 3.746366 -0.377848 26 6 0 5.120675 -0.636194 1.247372 27 6 0 3.989610 -0.091601 -0.808310 28 6 0 6.324549 -0.230102 0.700025 29 6 0 5.189467 0.316132 -1.365578 30 6 0 6.364515 0.249881 -0.612554 31 6 0 7.610725 0.671189 -1.184053 32 1 0 -1.541904 -2.019578 1.017023 33 1 0 -0.345676 1.026721 1.126272 34 1 0 -1.811795 0.414554 1.925224 35 1 0 -0.142159 -2.124404 -1.698777 36 1 0 -1.790156 -2.697933 -1.378302 37 1 0 -0.409393 -3.502311 -0.615972 38 1 0 -1.040496 1.204260 -1.362670 39 1 0 -2.815903 0.030304 -2.537545 40 1 0 -5.977902 -1.396780 0.987534 41 1 0 -5.224051 -0.337066 -3.102036 42 1 0 -3.493275 2.294074 2.286071 43 1 0 3.083720 -1.388926 3.198420 44 1 0 -2.683425 4.505154 -1.146668 45 1 0 5.108750 -1.015460 2.262782 46 1 0 3.073013 -0.043888 -1.382745 47 1 0 7.237138 -0.285538 1.282059 48 1 0 5.221907 0.687635 -2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729064 4.677216 0.000000 4 O 4.628527 4.258001 6.293800 0.000000 5 N 5.099191 3.581362 6.179200 2.942334 0.000000 6 N 2.557395 5.299929 8.705324 3.122460 4.784768 7 N 5.971762 4.709159 6.520021 2.792883 1.353061 8 N 7.173306 4.928713 6.355537 4.797113 2.186860 9 N 9.348713 12.794807 15.771953 9.517042 11.019263 10 C 3.870974 2.881318 5.665676 1.407145 2.479750 11 C 2.835720 3.087565 6.355928 2.390868 3.841101 12 C 3.691334 2.938083 6.376878 2.406276 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910164 14 C 3.908892 4.111505 6.391794 2.806190 5.027549 15 C 1.748213 4.124057 7.824827 3.030990 4.306094 16 C 5.219908 1.355589 3.584307 3.731101 3.451992 17 C 6.257881 3.611494 3.608715 2.749516 3.664703 18 C 2.536379 6.223702 9.963739 4.401855 5.642504 19 C 6.516374 2.335214 2.342410 4.863025 4.491012 20 C 7.393016 4.105110 2.352099 4.136722 4.656645 21 C 5.971990 3.775032 6.077447 4.213063 1.341063 22 C 1.717333 5.979636 10.134288 5.148928 5.875990 23 C 7.477736 3.587340 1.340824 4.990484 4.980139 24 C 3.983455 7.599911 11.123986 5.187706 6.582036 25 C 7.105347 5.335492 6.583566 4.034642 2.089913 26 C 4.708383 8.689304 12.424110 6.557310 7.722860 27 C 4.970610 8.015436 11.062573 4.887677 6.626430 28 C 6.081072 9.958856 13.526684 7.471869 8.727496 29 C 6.287752 9.374832 12.282858 6.053290 7.770586 30 C 6.763471 10.270574 13.466287 7.258651 8.752163 31 C 8.193881 11.663899 14.730360 8.484809 9.987315 32 H 2.772098 2.336316 6.047753 3.301753 4.109663 33 H 3.316557 3.871644 7.430924 2.586449 2.073616 34 H 3.412128 2.283811 6.344823 3.351883 2.059544 35 H 4.371226 4.959761 6.956323 2.513385 5.186006 36 H 4.780926 3.942141 5.466427 3.089476 5.179008 37 H 3.808061 4.623008 7.074191 3.836101 5.939947 38 H 5.232209 4.594774 6.396431 0.976045 2.459534 39 H 6.472748 4.486319 4.493435 2.330194 3.869902 40 H 6.911915 2.573242 2.606735 5.833754 5.187001 41 H 8.350651 5.187911 2.590514 4.760501 5.457606 42 H 5.866573 3.401062 6.105753 4.884749 2.130107 43 H 2.453444 6.790901 11.092443 6.193308 6.702853 44 H 8.044845 6.337293 7.074827 4.632486 3.131080 45 H 4.439775 8.667351 12.658925 7.060047 7.987542 46 H 4.895009 7.392182 10.139803 3.947902 5.952678 47 H 6.782488 10.818838 14.519684 8.513858 9.642901 48 H 7.109292 9.848868 12.403141 6.198736 8.058511 6 7 8 9 10 6 N 0.000000 7 N 5.086121 0.000000 8 N 6.936389 2.250005 0.000000 9 N 7.606619 10.640101 12.607005 0.000000 10 C 3.216692 2.982714 4.496949 10.349912 0.000000 11 C 2.491210 4.462690 5.936503 10.037333 1.559778 12 C 3.547768 2.433840 3.607639 10.364708 1.545770 13 C 4.662621 3.414854 4.395564 11.798551 1.534867 14 C 3.024342 5.387511 7.022739 10.091604 2.551548 15 C 1.293372 4.906007 6.490547 8.862262 2.557185 16 C 5.503376 4.284757 4.648942 12.889438 2.569216 17 C 5.496463 3.706556 4.730288 12.203352 2.549174 18 C 1.379944 5.997660 7.738460 6.860809 4.434172 19 C 6.833887 5.204266 5.194779 14.190384 3.858991 20 C 6.829038 4.725099 5.264744 13.560276 3.840554 21 C 6.024553 2.196521 1.320053 12.195845 3.602610 22 C 2.309579 6.497126 7.943005 7.766671 4.815491 23 C 7.382333 5.362224 5.460600 14.471757 4.324852 24 C 2.457185 6.696897 8.571246 5.386514 5.537201 25 C 6.389288 1.319905 1.353287 11.668290 4.129639 26 C 3.741228 7.889621 9.654221 4.826546 6.828461 27 C 2.830046 6.464213 8.520493 4.829514 5.580108 28 C 4.874758 8.733882 10.565454 3.505536 7.920737 29 C 4.213303 7.466201 9.536942 3.508047 6.869405 30 C 5.067519 8.548035 10.515092 2.591444 7.942341 31 C 6.467560 9.675897 11.647970 1.157166 9.262384 32 H 3.324526 4.974928 6.090334 10.929919 2.141022 33 H 2.927101 2.737086 4.160670 9.380712 2.157690 34 H 4.017227 3.305956 3.916624 11.038461 2.189879 35 H 2.791840 5.289305 7.165920 9.303360 2.824366 36 H 4.060099 5.511335 6.982401 11.051275 2.769474 37 H 3.260321 6.392722 7.981132 10.143903 3.499912 38 H 3.774071 1.948030 4.079961 9.663189 1.941808 39 H 5.275913 3.568222 4.980922 11.509328 2.712315 40 H 7.561094 6.033644 5.737512 15.024136 4.719588 41 H 7.577484 5.307972 5.861048 13.982479 4.712732 42 H 6.367798 3.225841 2.147864 12.796136 4.009173 43 H 3.351606 7.358422 8.687283 7.734500 5.835510 44 H 7.101865 2.100457 2.148729 11.838359 4.965702 45 H 4.101079 8.320011 9.929550 5.628078 7.127241 46 H 2.447080 5.699339 7.841432 5.649219 4.787575 47 H 5.840710 9.693067 11.449718 3.485115 8.903834 48 H 4.842163 7.581371 9.713885 3.489397 7.188402 11 12 13 14 15 11 C 0.000000 12 C 2.545826 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531652 3.902832 3.080927 0.000000 15 C 1.507727 2.901641 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391418 3.839538 4.480430 17 C 3.565001 3.642736 1.393762 3.629638 4.919930 18 C 3.675780 4.427147 5.906570 4.279190 2.219740 19 C 4.431508 4.393605 2.446737 4.857953 5.814655 20 C 4.735191 4.803305 2.435135 4.685991 6.167028 21 C 4.902046 2.535277 3.618903 6.123384 5.429189 22 C 3.916048 4.579153 6.194219 4.752289 2.437154 23 C 5.061238 5.080181 2.790016 5.189344 6.518351 24 C 4.940432 5.536927 7.038975 5.331908 3.584672 25 C 5.646629 3.480457 4.222430 6.573718 6.157777 26 C 6.167122 6.686947 8.335231 6.594926 4.727563 27 C 5.213717 5.756952 7.038794 5.382957 4.116097 28 C 7.355703 7.803481 9.433183 7.669674 5.972980 29 C 6.573779 7.020185 8.305227 6.651767 5.500028 30 C 7.534403 7.952671 9.424005 7.698209 6.299844 31 C 8.913260 9.275589 10.725590 9.009066 7.715559 32 H 1.092992 2.824819 2.626018 2.152476 2.108998 33 H 2.802582 1.090993 3.463624 4.143349 2.580828 34 H 2.759204 1.088562 2.833634 4.233314 3.104934 35 H 2.162840 4.171543 3.551861 1.089514 2.740574 36 H 2.173435 4.244858 2.714425 1.091641 3.442830 37 H 2.164816 4.701552 4.020436 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772059 3.757177 39 H 3.754303 3.879388 2.126869 3.632151 4.951602 40 H 5.141136 5.074106 3.422018 5.636627 6.450430 41 H 5.619712 5.714105 3.420740 5.390113 7.028472 42 H 5.089131 2.874172 3.928308 6.399845 5.605366 43 H 4.950542 5.459981 7.196487 5.791730 3.496411 44 H 6.496733 4.463948 5.020053 7.290913 7.000550 45 H 6.353206 6.880582 8.607982 6.893732 4.856513 46 H 4.557372 5.139046 6.185365 4.630829 3.704621 47 H 8.295853 8.714936 10.420354 8.640674 6.870248 48 H 7.035104 7.438094 8.547822 6.985661 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628513 6.822986 0.000000 19 C 1.381646 2.781082 7.985592 0.000000 20 C 2.749744 1.389405 8.153464 2.420755 0.000000 21 C 3.736299 4.310476 6.802355 4.494526 4.988303 22 C 6.648293 7.298990 1.365074 7.994786 8.557700 23 C 2.360534 2.382831 8.639316 1.384127 1.383062 24 C 7.900644 7.800650 1.474503 9.251733 9.167427 25 C 4.866881 4.342540 7.253173 5.534439 5.064550 26 C 9.114144 9.158353 2.509402 10.477522 10.520469 27 C 8.087831 7.571486 2.481297 9.393157 8.944838 28 C 10.304487 10.148408 3.777946 11.661783 11.524998 29 C 9.405531 8.737006 3.759524 10.694433 10.101095 30 C 10.439459 9.964181 4.269390 11.764707 11.339261 31 C 11.787774 11.184378 5.703650 13.099178 12.550641 32 H 2.731921 3.837791 4.309580 3.952579 4.797545 33 H 4.128814 4.489836 3.605682 5.458305 5.741872 34 H 2.887874 4.129999 4.747992 4.162406 5.119908 35 H 4.569588 3.850058 4.088660 5.592992 5.005566 36 H 3.391535 3.002028 5.344934 4.173258 3.848716 37 H 4.554641 4.627861 4.298082 5.514633 5.573657 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.622992 3.863588 2.147196 40 H 2.150408 3.863338 8.630484 1.082310 3.406048 41 H 3.832694 2.164024 8.929252 3.394033 1.083077 42 H 3.669572 4.802995 7.064717 4.354972 5.361119 43 H 7.567521 8.338514 2.208184 8.902146 9.583407 44 H 5.752682 4.892437 7.967914 6.315091 5.520064 45 H 9.242173 9.552518 2.738802 10.605501 10.886771 46 H 7.318893 6.606588 2.665640 8.581649 7.970605 47 H 11.238950 11.180434 4.653033 12.603911 12.554988 48 H 9.739597 8.814003 4.626658 10.975831 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871178 0.000000 23 C 5.046444 8.836929 0.000000 24 C 7.780574 2.537805 9.793666 0.000000 25 C 2.088642 7.682493 5.596318 7.929411 0.000000 26 C 8.848248 3.028592 11.093499 1.398904 9.073006 27 C 7.897254 3.766956 9.746091 1.398316 7.686013 28 C 9.869670 4.409652 12.195005 2.419412 9.880188 29 C 9.024106 4.948627 10.978599 2.418901 8.619050 30 C 9.952770 5.211614 12.147113 2.795073 9.676978 31 C 11.175531 6.622376 13.421369 4.229350 10.747334 32 H 4.942136 4.218152 4.817570 5.690649 6.035910 33 H 3.202006 3.834560 6.119973 4.612913 3.872317 34 H 2.647508 4.585004 5.105705 6.003182 4.137294 35 H 6.396323 4.855758 5.746897 4.889892 6.521383 36 H 6.154736 5.777785 4.339018 6.393322 6.578676 37 H 7.004291 4.627607 5.941658 5.361493 7.592476 38 H 3.701542 5.678112 5.130481 5.604617 3.168739 39 H 4.705644 7.289015 3.369156 7.430904 4.301056 40 H 4.995239 8.488588 2.159434 9.961159 6.273241 41 H 5.779831 9.434879 2.139224 9.848302 5.540062 42 H 1.080634 6.926523 5.144319 8.160181 3.147575 43 H 7.610359 1.079206 9.807589 2.942073 8.491248 44 H 3.132766 8.509967 6.183720 8.503925 1.080562 45 H 9.030857 2.733196 11.338005 2.159269 9.483346 46 H 7.265219 4.026330 8.837775 2.141366 6.942150 47 H 10.739014 5.071798 13.186826 3.402283 10.811052 48 H 9.324091 5.888745 11.129043 3.401798 8.685256 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135681 8.073648 7.512901 8.385548 33 H 5.714975 4.877290 6.800970 6.111633 6.975217 34 H 7.044338 6.433094 8.253290 7.736714 8.562679 35 H 6.212245 4.690068 7.152688 5.873115 7.010986 36 H 7.674928 6.365811 8.732586 7.602624 8.704862 37 H 6.501409 5.569664 7.601656 6.818332 7.743693 38 H 6.939714 5.223843 7.781773 6.292950 7.503846 39 H 8.818112 7.022829 9.700389 8.095750 9.382637 40 H 11.127642 10.211750 12.360991 11.540421 12.554163 41 H 11.225871 9.498051 12.158835 10.577491 11.867471 42 H 9.157811 8.441576 10.260442 9.624802 10.476486 43 H 2.919311 4.307850 4.252978 5.307680 5.288934 44 H 9.647221 8.110120 10.342945 8.920665 10.012884 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292667 3.274574 0.000000 34 H 9.925591 2.612024 1.778364 0.000000 35 H 8.257573 3.057097 4.236969 4.729416 0.000000 36 H 9.988257 2.501874 4.715131 4.538869 1.774128 37 H 9.058869 2.479466 4.852999 4.875063 1.772712 38 H 8.669470 4.038252 2.590199 3.468254 3.464099 39 H 10.533625 4.296515 4.529727 4.590445 3.534856 40 H 13.915569 4.479601 6.133072 4.638603 6.465415 41 H 13.016402 5.775439 6.598261 6.122235 5.566806 42 H 11.746248 4.901625 3.585903 2.547583 6.828758 43 H 6.629021 5.152922 4.678664 5.370255 5.910140 44 H 10.985000 6.968267 4.767686 5.189341 7.121369 45 H 4.580976 6.840422 5.934047 7.074803 6.670514 46 H 4.598004 5.564144 4.373649 5.917278 3.842624 47 H 2.671442 8.952582 7.697100 9.098735 8.168283 48 H 2.673004 8.039927 6.590155 8.252941 6.095027 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973581 4.807043 0.000000 39 H 3.136763 4.686481 2.431167 0.000000 40 H 4.982710 6.165451 6.055315 4.945805 0.000000 41 H 4.509610 6.275366 4.785729 2.500557 4.291371 42 H 6.422490 7.178458 4.529584 5.371290 4.634864 43 H 6.812822 5.587290 6.673628 8.349914 9.327436 44 H 7.261958 8.341004 3.693477 4.687896 7.088103 45 H 7.980170 6.702354 7.475580 9.323996 11.166267 46 H 5.540252 4.967473 4.298748 6.001534 9.453444 47 H 9.715411 8.509970 8.816650 10.758846 13.264949 48 H 7.851187 7.238140 6.366027 8.066118 11.880366 41 42 43 44 45 41 H 0.000000 42 H 6.241007 0.000000 43 H 10.479561 7.593005 0.000000 44 H 5.807352 4.162743 9.320940 0.000000 45 H 11.662258 9.216745 2.261779 10.139996 0.000000 46 H 8.478395 7.876701 4.774548 7.340715 4.286962 47 H 13.210003 11.081706 4.705400 11.281268 2.454514 48 H 10.520675 10.016895 6.327693 8.865496 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748655 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417266979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000259 -0.000001500 -0.000001007 2 9 0.000000152 -0.000001084 -0.000000521 3 9 0.000000071 0.000000420 0.000000090 4 8 -0.000000169 0.000000647 0.000000201 5 7 0.000000013 -0.000000656 0.000001136 6 7 0.000000317 0.000000229 -0.000000648 7 7 -0.000000287 0.000000095 0.000001441 8 7 -0.000000017 -0.000000282 0.000002276 9 7 -0.000000134 0.000001414 -0.000000084 10 6 0.000000138 0.000000052 -0.000000101 11 6 0.000000061 -0.000000109 -0.000000568 12 6 -0.000000040 -0.000000555 0.000000653 13 6 0.000000015 0.000000172 -0.000000083 14 6 0.000000159 0.000000357 -0.000001352 15 6 0.000000208 -0.000000593 -0.000000629 16 6 -0.000000092 -0.000000622 0.000000468 17 6 -0.000000147 0.000000774 0.000000127 18 6 -0.000000185 -0.000000552 -0.000000989 19 6 0.000000380 -0.000000345 0.000000105 20 6 -0.000000168 0.000000890 0.000000227 21 6 0.000000039 -0.000000945 0.000001949 22 6 0.000000351 -0.000001164 -0.000000808 23 6 -0.000000303 0.000000348 -0.000000421 24 6 0.000000083 -0.000000044 -0.000000535 25 6 -0.000000358 0.000000020 0.000002471 26 6 0.000000085 -0.000000497 -0.000000642 27 6 -0.000000137 0.000000562 -0.000000236 28 6 0.000000086 -0.000000129 -0.000000223 29 6 -0.000000256 0.000001008 -0.000000325 30 6 -0.000000112 0.000000701 -0.000000404 31 6 -0.000000023 0.000000961 -0.000000223 32 1 0.000000128 -0.000000600 -0.000000950 33 1 0.000000033 -0.000000647 0.000000663 34 1 0.000000099 -0.000001251 0.000000421 35 1 -0.000000039 0.000000923 -0.000001083 36 1 0.000000016 0.000000671 -0.000001264 37 1 0.000000082 0.000000343 -0.000001775 38 1 -0.000000155 0.000000662 0.000000849 39 1 -0.000000173 0.000001189 0.000000296 40 1 0.000000072 -0.000000847 -0.000000254 41 1 -0.000000247 0.000001410 0.000000291 42 1 0.000000074 -0.000001432 0.000001632 43 1 0.000000288 -0.000001611 -0.000000946 44 1 -0.000000258 0.000000436 0.000002678 45 1 0.000000228 -0.000000921 -0.000000994 46 1 -0.000000087 0.000000844 -0.000000206 47 1 0.000000149 -0.000000286 -0.000000691 48 1 -0.000000201 0.000001545 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000749 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 0.000000106 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 20 92 DE= 4.82D-11 DEPred=-1.01D-11 R=-4.78D+00 Trust test=-4.78D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00257 0.00325 0.00426 0.00581 Eigenvalues --- 0.00625 0.01005 0.01212 0.01527 0.01653 Eigenvalues --- 0.01841 0.01912 0.02010 0.02115 0.02123 Eigenvalues --- 0.02173 0.02190 0.02207 0.02215 0.02227 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02280 Eigenvalues --- 0.02303 0.02311 0.02343 0.02471 0.02491 Eigenvalues --- 0.02546 0.02884 0.02964 0.03675 0.03980 Eigenvalues --- 0.04953 0.05009 0.05314 0.05475 0.05600 Eigenvalues --- 0.05668 0.05891 0.06098 0.06590 0.07025 Eigenvalues --- 0.07513 0.08309 0.08342 0.09492 0.12391 Eigenvalues --- 0.14050 0.14588 0.15077 0.15891 0.15992 Eigenvalues --- 0.15993 0.15997 0.16000 0.16003 0.16010 Eigenvalues --- 0.16016 0.16049 0.16152 0.16661 0.16954 Eigenvalues --- 0.18003 0.19264 0.20896 0.21953 0.22293 Eigenvalues --- 0.22740 0.22864 0.23180 0.23818 0.24067 Eigenvalues --- 0.24348 0.24642 0.24812 0.24872 0.24996 Eigenvalues --- 0.25227 0.25831 0.26266 0.26860 0.27824 Eigenvalues --- 0.27958 0.29020 0.29588 0.31318 0.31622 Eigenvalues --- 0.32301 0.32728 0.34127 0.34548 0.34646 Eigenvalues --- 0.34731 0.34812 0.34889 0.34999 0.35239 Eigenvalues --- 0.35502 0.35510 0.35557 0.35622 0.35698 Eigenvalues --- 0.35734 0.35768 0.35871 0.35997 0.36168 Eigenvalues --- 0.36380 0.40104 0.42197 0.42610 0.42863 Eigenvalues --- 0.43200 0.43944 0.45164 0.45867 0.46483 Eigenvalues --- 0.46955 0.47132 0.47703 0.48087 0.48435 Eigenvalues --- 0.48863 0.49412 0.50107 0.51121 0.52038 Eigenvalues --- 0.52909 0.53521 0.55706 0.56451 0.61731 Eigenvalues --- 0.63329 0.67168 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.32890293D-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= 1.16673109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.951586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741697 -1.756093 2.566250 2 9 0 -3.543375 -1.064387 1.751924 3 9 0 -7.013230 -1.084948 -1.384321 4 8 0 -0.862910 0.247593 -1.285245 5 7 0 -2.102842 2.038666 0.692621 6 7 0 1.537943 -1.033569 0.245857 7 7 0 -1.813311 2.731619 -0.432885 8 7 0 -3.461624 3.752082 0.709148 9 7 0 8.616634 1.011383 -1.643841 10 6 0 -1.550181 -0.226196 -0.152443 11 6 0 -0.892482 -1.580441 0.255427 12 6 0 -1.404826 0.801794 0.992772 13 6 0 -3.031917 -0.458064 -0.478803 14 6 0 -0.804414 -2.536411 -0.938024 15 6 0 0.471516 -1.408363 0.874407 16 6 0 -3.957968 -0.864477 0.476867 17 6 0 -3.518068 -0.274834 -1.772115 18 6 0 2.642577 -0.990299 1.071784 19 6 0 -5.295657 -1.082345 0.208419 20 6 0 -4.853733 -0.481089 -2.094459 21 6 0 -3.089110 2.662030 1.353788 22 6 0 2.397828 -1.348127 2.366189 23 6 0 -5.720272 -0.881217 -1.093525 24 6 0 3.937121 -0.570121 0.504540 25 6 0 -2.655584 3.746361 -0.377889 26 6 0 5.120654 -0.636181 1.247387 27 6 0 3.989590 -0.091585 -0.808296 28 6 0 6.324523 -0.230056 0.700052 29 6 0 5.189443 0.316180 -1.365552 30 6 0 6.364487 0.249944 -0.612521 31 6 0 7.610692 0.671285 -1.184006 32 1 0 -1.541921 -2.019598 1.017005 33 1 0 -0.345637 1.026685 1.126224 34 1 0 -1.811759 0.414550 1.925196 35 1 0 -0.142167 -2.124454 -1.698788 36 1 0 -1.790175 -2.697954 -1.378321 37 1 0 -0.409430 -3.502352 -0.615978 38 1 0 -1.040493 1.204215 -1.362715 39 1 0 -2.815933 0.030272 -2.537552 40 1 0 -5.977901 -1.396731 0.987586 41 1 0 -5.224094 -0.337067 -3.102004 42 1 0 -3.493163 2.294130 2.286076 43 1 0 3.083711 -1.389021 3.198401 44 1 0 -2.683358 4.505139 -1.146719 45 1 0 5.108730 -1.015457 2.262792 46 1 0 3.072996 -0.043882 -1.382735 47 1 0 7.237110 -0.285480 1.282091 48 1 0 5.221881 0.687696 -2.383283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729051 4.677215 0.000000 4 O 4.628556 4.258001 6.293799 0.000000 5 N 5.099224 3.581367 6.179204 2.942334 0.000000 6 N 2.557395 5.299904 8.705325 3.122458 4.784720 7 N 5.971803 4.709157 6.520013 2.792878 1.353061 8 N 7.173335 4.928736 6.355578 4.797121 2.186860 9 N 9.348712 12.794759 15.771956 9.517023 11.019144 10 C 3.870992 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355929 2.390869 3.841100 12 C 3.691366 2.938083 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910167 14 C 3.908874 4.111518 6.391816 2.806183 5.027549 15 C 1.748212 4.124040 7.824824 3.031003 4.306086 16 C 5.219900 1.355589 3.584306 3.731102 3.451997 17 C 6.257886 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223672 9.963735 4.401864 5.642464 19 C 6.516360 2.335213 2.342410 4.863025 4.491017 20 C 7.393015 4.105111 2.352099 4.136722 4.656649 21 C 5.972014 3.775056 6.077484 4.213071 1.341063 22 C 1.717333 5.979609 10.134278 5.148952 5.875987 23 C 7.477727 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599875 11.123984 5.187706 6.581968 25 C 7.105384 5.335501 6.583580 4.034644 2.089913 26 C 4.708383 8.689265 12.424106 6.557310 7.722789 27 C 4.970610 8.015400 11.062578 4.887667 6.626346 28 C 6.081071 9.958813 13.526681 7.471864 8.727407 29 C 6.287752 9.374792 12.282863 6.053275 7.770486 30 C 6.763470 10.270530 13.466288 7.258638 8.752062 31 C 8.193881 11.663853 14.730363 8.484793 9.987203 32 H 2.772094 2.336312 6.047740 3.301752 4.109668 33 H 3.316598 3.871642 7.430923 2.586453 2.073617 34 H 3.412152 2.283806 6.344816 3.351883 2.059544 35 H 4.371207 4.959775 6.956361 2.513383 5.186005 36 H 4.780912 3.942168 5.466455 3.089455 5.179009 37 H 3.808030 4.623013 7.074204 3.836098 5.939946 38 H 5.232245 4.594774 6.396430 0.976045 2.459533 39 H 6.472760 4.486318 4.493435 2.330193 3.869904 40 H 6.911897 2.573243 2.606733 5.833754 5.187007 41 H 8.350653 5.187911 2.590514 4.760501 5.457609 42 H 5.866587 3.401098 6.105805 4.884760 2.130107 43 H 2.453444 6.790873 11.092430 6.193336 6.702858 44 H 8.044884 6.337300 7.074837 4.632485 3.131079 45 H 4.439775 8.667312 12.658916 7.060053 7.987483 46 H 4.895008 7.392150 10.139811 3.947888 5.952597 47 H 6.782488 10.818793 14.519679 8.513854 9.642812 48 H 7.109291 9.848830 12.403150 6.198715 8.058404 6 7 8 9 10 6 N 0.000000 7 N 5.086083 0.000000 8 N 6.936337 2.250005 0.000000 9 N 7.606619 10.639990 12.606836 0.000000 10 C 3.216676 2.982709 4.496960 10.349879 0.000000 11 C 2.491210 4.462685 5.936511 10.037334 1.559778 12 C 3.547722 2.433841 3.607640 10.364619 1.545770 13 C 4.662613 3.414847 4.395589 11.798531 1.534867 14 C 3.024359 5.387502 7.022755 10.091639 2.551549 15 C 1.293373 4.906006 6.490539 8.862262 2.557186 16 C 5.503363 4.284752 4.648971 12.889409 2.569217 17 C 5.496466 3.706547 4.730318 12.203353 2.549174 18 C 1.379943 5.997636 7.738408 6.860809 4.434163 19 C 6.833877 5.204260 5.194814 14.190364 3.858991 20 C 6.829044 4.725091 5.264781 13.560285 3.840554 21 C 6.024499 2.196521 1.320054 12.195690 3.602622 22 C 2.309579 6.497140 7.942990 7.766671 4.815496 23 C 7.382333 5.362217 5.460639 14.471754 4.324853 24 C 2.457185 6.696845 8.571158 5.386514 5.537183 25 C 6.389246 1.319905 1.353287 11.668147 4.129643 26 C 3.741229 7.889566 9.654121 4.826546 6.828444 27 C 2.830044 6.464138 8.520388 4.829514 5.580083 28 C 4.874759 8.733808 10.565330 3.505536 7.920714 29 C 4.213302 7.466109 9.536811 3.508047 6.869376 30 C 5.067518 8.547945 10.514953 2.591444 7.942313 31 C 6.467559 9.675795 11.647813 1.157166 9.262353 32 H 3.324528 4.974927 6.090348 10.929922 2.141021 33 H 2.927041 2.737095 4.160663 9.380608 2.157689 34 H 4.017180 3.305957 3.916624 11.038370 2.189877 35 H 2.791853 5.289298 7.165935 9.303391 2.824371 36 H 4.060111 5.511320 6.982424 11.051306 2.769470 37 H 3.260355 6.392715 7.981145 10.143971 3.499911 38 H 3.774058 1.948023 4.079966 9.663142 1.941807 39 H 5.275922 3.568213 4.980949 11.509339 2.712315 40 H 7.561082 6.033640 5.737548 15.024110 4.719590 41 H 7.577496 5.307963 5.861085 13.982501 4.712732 42 H 6.367740 3.225841 2.147864 12.795971 4.009189 43 H 3.351606 7.358446 8.687274 7.734500 5.835518 44 H 7.101826 2.100456 2.148729 11.838213 4.965702 45 H 4.101082 8.319970 9.929462 5.628077 7.127228 46 H 2.447076 5.699265 7.841339 5.649220 4.787549 47 H 5.840712 9.692995 11.449589 3.485114 8.903812 48 H 4.842161 7.581267 9.713746 3.489397 7.188370 11 12 13 14 15 11 C 0.000000 12 C 2.545823 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080938 0.000000 15 C 1.507727 2.901631 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839555 4.480422 17 C 3.565002 3.642735 1.393762 3.629650 4.919934 18 C 3.675779 4.427111 5.906563 4.279199 2.219739 19 C 4.431507 4.393604 2.446737 4.857973 5.814647 20 C 4.735192 4.803305 2.435136 4.686008 6.167032 21 C 4.902054 2.535276 3.618929 6.123400 5.429177 22 C 3.916048 4.579150 6.194217 4.752284 2.437154 23 C 5.061239 5.080180 2.790016 5.189364 6.518349 24 C 4.940433 5.536869 7.038964 5.331927 3.584672 25 C 5.646631 3.480457 4.222440 6.573721 6.157774 26 C 6.167124 6.686889 8.335219 6.594947 4.727564 27 C 5.213716 5.756883 7.038781 5.382981 4.116096 28 C 7.355705 7.803412 9.433168 7.669701 5.972980 29 C 6.573778 7.020106 8.305212 6.651795 5.500027 30 C 7.534404 7.952592 9.423989 7.698238 6.299844 31 C 8.913261 9.275504 10.725571 9.009098 7.715558 32 H 1.092992 2.824825 2.626009 2.152476 2.108998 33 H 2.802576 1.090993 3.463624 4.143338 2.580816 34 H 2.759201 1.088562 2.833629 4.233314 3.104918 35 H 2.162840 4.171537 3.551883 1.089514 2.740571 36 H 2.173435 4.244857 2.714437 1.091641 3.442830 37 H 2.164816 4.701549 4.020441 1.092139 2.717004 38 H 3.224066 2.417230 2.740482 3.772052 3.757187 39 H 3.754303 3.879388 2.126868 3.632156 4.951612 40 H 5.141137 5.074106 3.422019 5.636648 6.450420 41 H 5.619714 5.714105 3.420740 5.390129 7.028478 42 H 5.089143 2.874171 3.928342 6.399869 5.605349 43 H 4.950540 5.459985 7.196487 5.791722 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000549 45 H 6.353209 6.880535 8.607971 6.893751 4.856515 46 H 4.557369 5.138978 6.185354 4.630851 3.704619 47 H 8.295856 8.714868 10.420338 8.640701 6.870250 48 H 7.035103 7.438011 8.547807 6.985691 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628496 6.822991 0.000000 19 C 1.381645 2.781081 7.985577 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736329 4.310505 6.802299 4.494560 4.988337 22 C 6.648278 7.298996 1.365074 7.994769 8.557702 23 C 2.360535 2.382831 8.639312 1.384128 1.383062 24 C 7.900623 7.800654 1.474503 9.251717 9.167434 25 C 4.866892 4.342552 7.253138 5.534451 5.064563 26 C 9.114121 9.158356 2.509402 10.477502 10.520474 27 C 8.087811 7.571490 2.481296 9.393143 8.944847 28 C 10.304461 10.148410 3.777946 11.661762 11.525004 29 C 9.405508 8.737010 3.759523 10.694418 10.101105 30 C 10.439434 9.964183 4.269390 11.764688 11.339268 31 C 11.787747 11.184379 5.703650 13.099158 12.550649 32 H 2.731911 3.837780 4.309580 3.952568 4.797533 33 H 4.128812 4.489838 3.605636 5.458303 5.741873 34 H 2.887868 4.129994 4.747950 4.162399 5.119902 35 H 4.569612 3.850088 4.088664 5.593022 5.005602 36 H 3.391562 3.002033 5.344941 4.173290 3.848731 37 H 4.554648 4.627867 4.298105 5.514642 5.573667 38 H 4.021842 2.914374 4.930282 5.079690 4.232788 39 H 3.345376 1.082579 6.623005 3.863588 2.147196 40 H 2.150408 3.863338 8.630465 1.082310 3.406047 41 H 3.832695 2.164024 8.929263 3.394033 1.083077 42 H 3.669615 4.803032 7.064651 4.355023 5.361164 43 H 7.567505 8.338521 2.208185 8.902126 9.583409 44 H 5.752689 4.892443 7.967884 6.315100 5.520073 45 H 9.242150 9.552520 2.738803 10.605479 10.886774 46 H 7.318877 6.606594 2.665638 8.581640 7.970617 47 H 11.238923 11.180436 4.653034 12.603889 12.554992 48 H 9.739575 8.814006 4.626657 10.975818 10.147289 21 22 23 24 25 21 C 0.000000 22 C 6.871157 0.000000 23 C 5.046480 8.836921 0.000000 24 C 7.780485 2.537805 9.793663 0.000000 25 C 2.088642 7.682496 5.596331 7.929342 0.000000 26 C 8.848149 3.028591 11.093493 1.398905 9.072931 27 C 7.897151 3.766956 9.746091 1.398316 7.685924 28 C 9.869550 4.409651 12.194999 2.419412 9.880090 29 C 9.023983 4.948628 10.978599 2.418901 8.618937 30 C 9.952639 5.211614 12.147110 2.795073 9.676862 31 C 11.175385 6.622376 13.421366 4.229350 10.747202 32 H 4.942151 4.218150 4.817558 5.690651 6.035915 33 H 3.201996 3.834559 6.119973 4.612841 3.872318 34 H 2.647508 4.584989 5.105699 6.003122 4.137294 35 H 6.396337 4.855748 5.746932 4.889908 6.521388 36 H 6.154761 5.777781 4.339044 6.393337 6.578677 37 H 7.004304 4.627603 5.941670 5.361534 7.592479 38 H 3.701547 5.678136 5.130480 5.604601 3.168739 39 H 4.705667 7.289030 3.369156 7.430917 4.301066 40 H 4.995274 8.488565 2.159433 9.961139 6.273253 41 H 5.779864 9.434886 2.139223 9.848317 5.540075 42 H 1.080634 6.926488 5.144370 8.160082 3.147575 43 H 7.610343 1.079206 9.807579 2.942074 8.491261 44 H 3.132766 8.509976 6.183729 8.503862 1.080562 45 H 9.030768 2.733194 11.337996 2.159269 9.483284 46 H 7.265127 4.026330 8.837779 2.141366 6.942067 47 H 10.738890 5.071798 13.186819 3.402283 10.810951 48 H 9.323962 5.888746 11.129046 3.401798 8.685131 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135681 8.073652 7.512902 8.385551 33 H 5.714905 4.877201 6.800886 6.111536 6.975122 34 H 7.044275 6.433025 8.253216 7.736635 8.562599 35 H 6.212261 4.690091 7.152710 5.873143 7.011012 36 H 7.674947 6.365829 8.732610 7.602646 8.704887 37 H 6.501454 5.569713 7.601709 6.818389 7.743752 38 H 6.939699 5.223812 7.781748 6.292910 7.503809 39 H 8.818125 7.022843 9.700401 8.095762 9.382649 40 H 11.127616 10.211733 12.360964 11.540402 12.554139 41 H 11.225884 9.498071 12.158850 10.577512 11.867490 42 H 9.157698 8.441468 10.260310 9.624673 10.476346 43 H 2.919309 4.307851 4.252977 5.307682 5.288934 44 H 9.647150 8.110033 10.342850 8.920553 10.012769 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292566 3.274579 0.000000 34 H 9.925504 2.612030 1.778364 0.000000 35 H 8.257602 3.057096 4.236953 4.729412 0.000000 36 H 9.988285 2.501877 4.715122 4.538874 1.774128 37 H 9.058933 2.479462 4.852990 4.875061 1.772713 38 H 8.669427 4.038251 2.590205 3.468253 3.464097 39 H 10.533636 4.296505 4.529730 4.590441 3.534882 40 H 13.915544 4.479592 6.133071 4.638598 6.465444 41 H 13.016422 5.775426 6.598263 6.122230 5.566844 42 H 11.746093 4.901646 3.585888 2.547582 6.828777 43 H 6.629021 5.152920 4.678673 5.370246 5.910128 44 H 10.984867 6.968269 4.767688 5.189341 7.121371 45 H 4.580975 6.840427 5.933991 7.074748 6.670525 46 H 4.598005 5.564141 4.373562 5.917212 3.842648 47 H 2.671441 8.952587 7.697020 9.098662 8.168304 48 H 2.673004 8.039927 6.590054 8.252859 6.095058 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973561 4.807040 0.000000 39 H 3.136752 4.686484 2.431166 0.000000 40 H 4.982745 6.165462 6.055315 4.945804 0.000000 41 H 4.509620 6.275376 4.785728 2.500557 4.291370 42 H 6.422529 7.178477 4.529590 5.371320 4.634916 43 H 6.812816 5.587280 6.673658 8.349931 9.327409 44 H 7.261953 8.341004 3.693475 4.687901 7.088113 45 H 7.980187 6.702392 7.475573 9.324008 11.166239 46 H 5.540266 4.967517 4.298714 6.001548 9.453431 47 H 9.715436 8.510024 8.816626 10.758858 13.264920 48 H 7.851210 7.238200 6.365978 8.066130 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241052 0.000000 43 H 10.479568 7.592971 0.000000 44 H 5.807361 4.162743 9.320959 0.000000 45 H 11.662268 9.216641 2.261773 10.139940 0.000000 46 H 8.478417 7.876606 4.774550 7.340634 4.286961 47 H 13.210017 11.081567 4.705398 11.281171 2.454514 48 H 10.520699 10.016763 6.327695 8.865369 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428171803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2382 1814. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000288 -0.000001317 -0.000000857 2 9 0.000000221 -0.000001203 0.000000021 3 9 -0.000000207 0.000000370 -0.000000077 4 8 -0.000000092 0.000000607 0.000000269 5 7 -0.000000177 -0.000000327 0.000001492 6 7 -0.000000201 -0.000000280 -0.000000539 7 7 -0.000000111 0.000000172 0.000001844 8 7 -0.000000195 -0.000000830 0.000002519 9 7 -0.000000363 0.000001191 -0.000000004 10 6 -0.000000092 -0.000000080 0.000000198 11 6 0.000000100 -0.000000248 -0.000000886 12 6 0.000000124 -0.000000716 0.000000529 13 6 -0.000000053 0.000000022 0.000000171 14 6 -0.000000053 0.000000569 -0.000001182 15 6 0.000000182 -0.000000306 -0.000000982 16 6 0.000000284 -0.000000300 -0.000000658 17 6 -0.000000146 0.000000776 0.000000187 18 6 0.000000439 -0.000000367 -0.000000475 19 6 -0.000000317 -0.000000425 -0.000000397 20 6 -0.000000108 0.000000895 0.000000112 21 6 -0.000000094 -0.000000801 0.000001546 22 6 0.000000158 -0.000001193 -0.000000957 23 6 0.000000256 0.000000264 0.000000506 24 6 0.000000054 -0.000000131 -0.000000582 25 6 -0.000000071 0.000000068 0.000002119 26 6 0.000000067 -0.000000353 -0.000000773 27 6 -0.000000031 0.000000624 -0.000000325 28 6 -0.000000006 -0.000000091 -0.000000685 29 6 -0.000000189 0.000000977 -0.000000164 30 6 -0.000000134 0.000000548 -0.000000162 31 6 0.000000213 0.000001218 -0.000000362 32 1 0.000000229 -0.000000678 -0.000000892 33 1 0.000000033 -0.000000615 0.000000612 34 1 0.000000141 -0.000001059 0.000000427 35 1 -0.000000025 0.000000893 -0.000001100 36 1 0.000000020 0.000000640 -0.000001286 37 1 0.000000159 0.000000267 -0.000001861 38 1 -0.000000167 0.000000717 0.000000737 39 1 -0.000000218 0.000001260 0.000000279 40 1 0.000000232 -0.000000837 -0.000000209 41 1 -0.000000213 0.000001421 0.000000264 42 1 0.000000058 -0.000001398 0.000001504 43 1 0.000000342 -0.000001590 -0.000000947 44 1 -0.000000385 0.000000534 0.000002741 45 1 0.000000246 -0.000001012 -0.000000825 46 1 -0.000000107 0.000000937 -0.000000238 47 1 0.000000128 -0.000000374 -0.000000640 48 1 -0.000000220 0.000001560 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002741 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000077 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 20 24 65 93 DE= -4.09D-12 DEPred=-5.95D-11 R= 6.88D-02 Trust test= 6.88D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00140 0.00270 0.00316 0.00407 0.00566 Eigenvalues --- 0.00664 0.01006 0.01186 0.01515 0.01649 Eigenvalues --- 0.01846 0.01910 0.01996 0.02112 0.02123 Eigenvalues --- 0.02174 0.02183 0.02202 0.02212 0.02227 Eigenvalues --- 0.02230 0.02237 0.02248 0.02265 0.02280 Eigenvalues --- 0.02303 0.02311 0.02346 0.02461 0.02494 Eigenvalues --- 0.02547 0.02803 0.02930 0.03509 0.03963 Eigenvalues --- 0.04955 0.04987 0.05266 0.05475 0.05603 Eigenvalues --- 0.05680 0.05909 0.06090 0.06617 0.07042 Eigenvalues --- 0.07515 0.08259 0.08336 0.09473 0.12392 Eigenvalues --- 0.14126 0.14584 0.15149 0.15947 0.15991 Eigenvalues --- 0.15996 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16029 0.16068 0.16153 0.16699 0.17024 Eigenvalues --- 0.17814 0.19256 0.20951 0.21937 0.22179 Eigenvalues --- 0.22686 0.22821 0.23142 0.23807 0.24141 Eigenvalues --- 0.24276 0.24634 0.24814 0.24904 0.24988 Eigenvalues --- 0.25206 0.25830 0.26242 0.26853 0.27893 Eigenvalues --- 0.28030 0.28985 0.29637 0.31278 0.31624 Eigenvalues --- 0.32219 0.32766 0.34064 0.34567 0.34646 Eigenvalues --- 0.34751 0.34805 0.34899 0.35018 0.35265 Eigenvalues --- 0.35483 0.35513 0.35558 0.35628 0.35698 Eigenvalues --- 0.35733 0.35792 0.35878 0.36081 0.36187 Eigenvalues --- 0.36390 0.40573 0.42160 0.42544 0.42881 Eigenvalues --- 0.43185 0.44187 0.45103 0.45874 0.46577 Eigenvalues --- 0.46921 0.47170 0.47698 0.48174 0.48444 Eigenvalues --- 0.48857 0.49601 0.50127 0.50976 0.52035 Eigenvalues --- 0.52899 0.53472 0.55671 0.56440 0.61747 Eigenvalues --- 0.63956 0.67353 1.30100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.02774160D-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: 0.72412 0.27588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 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-3.13963 D115 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.101471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756055 2.566260 2 9 0 -3.543384 -1.064397 1.751916 3 9 0 -7.013216 -1.084967 -1.384352 4 8 0 -0.862907 0.247616 -1.285227 5 7 0 -2.102866 2.038669 0.692640 6 7 0 1.537949 -1.033561 0.245859 7 7 0 -1.813328 2.731634 -0.432856 8 7 0 -3.461673 3.752066 0.709160 9 7 0 8.616652 1.011323 -1.643869 10 6 0 -1.550182 -0.226183 -0.152432 11 6 0 -0.892477 -1.580427 0.255434 12 6 0 -1.404841 0.801801 0.992789 13 6 0 -3.031915 -0.458059 -0.478804 14 6 0 -0.804406 -2.536393 -0.938020 15 6 0 0.471521 -1.408344 0.874413 16 6 0 -3.957969 -0.864484 0.476858 17 6 0 -3.518058 -0.274826 -1.772118 18 6 0 2.642584 -0.990285 1.071786 19 6 0 -5.295655 -1.082361 0.208400 20 6 0 -4.853719 -0.481089 -2.094472 21 6 0 -3.089153 2.662014 1.353797 22 6 0 2.397833 -1.348096 2.366195 23 6 0 -5.720262 -0.881228 -1.093546 24 6 0 3.937130 -0.570121 0.504536 25 6 0 -2.655615 3.746365 -0.377866 26 6 0 5.120662 -0.636174 1.247384 27 6 0 3.989602 -0.091604 -0.808307 28 6 0 6.324533 -0.230065 0.700043 29 6 0 5.189457 0.316145 -1.365569 30 6 0 6.364500 0.249914 -0.612536 31 6 0 7.610708 0.671240 -1.184029 32 1 0 -1.541913 -2.019589 1.017012 33 1 0 -0.345655 1.026701 1.126247 34 1 0 -1.811776 0.414551 1.925209 35 1 0 -0.142165 -2.124429 -1.698785 36 1 0 -1.790167 -2.697943 -1.378314 37 1 0 -0.409413 -3.502332 -0.615978 38 1 0 -1.040494 1.204238 -1.362693 39 1 0 -2.815920 0.030290 -2.537549 40 1 0 -5.977901 -1.396755 0.987561 41 1 0 -5.224075 -0.337064 -3.102018 42 1 0 -3.493217 2.294101 2.286075 43 1 0 3.083715 -1.388984 3.198408 44 1 0 -2.683388 4.505149 -1.146690 45 1 0 5.108736 -1.015435 2.262796 46 1 0 3.073008 -0.043906 -1.382747 47 1 0 7.237119 -0.285485 1.282084 48 1 0 5.221897 0.687645 -2.383305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099211 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299916 8.705324 3.122459 4.784742 7 N 5.971786 4.709159 6.520018 2.792881 1.353061 8 N 7.173324 4.928726 6.355560 4.797117 2.186860 9 N 9.348713 12.794782 15.771955 9.517033 11.019201 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223686 9.963737 4.401860 5.642483 19 C 6.516366 2.335213 2.342410 4.863025 4.491015 20 C 7.393016 4.105110 2.352099 4.136722 4.656647 21 C 5.972005 3.775046 6.077467 4.213068 1.341063 22 C 1.717333 5.979622 10.134283 5.148942 5.875990 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123985 5.187706 6.582000 25 C 7.105368 5.335498 6.583576 4.034644 2.089913 26 C 4.708383 8.689281 12.424108 6.557309 7.722816 27 C 4.970610 8.015419 11.062577 4.887675 6.626392 28 C 6.081072 9.958832 13.526682 7.471865 8.727444 29 C 6.287752 9.374812 12.282862 6.053285 7.770540 30 C 6.763471 10.270551 13.466288 7.258645 8.752110 31 C 8.193882 11.663875 14.730362 8.484801 9.987256 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316582 3.871643 7.430924 2.586451 2.073617 34 H 3.412143 2.283809 6.344820 3.351883 2.059544 35 H 4.371216 4.959768 6.956342 2.513384 5.186006 36 H 4.780917 3.942155 5.466441 3.089465 5.179008 37 H 3.808043 4.623010 7.074197 3.836100 5.939946 38 H 5.232230 4.594774 6.396432 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869903 40 H 6.911905 2.573242 2.606734 5.833754 5.187004 41 H 8.350652 5.187911 2.590514 4.760501 5.457608 42 H 5.866583 3.401081 6.105779 4.884755 2.130107 43 H 2.453444 6.790886 11.092436 6.193324 6.702858 44 H 8.044868 6.337299 7.074835 4.632486 3.131080 45 H 4.439776 8.667327 12.658920 7.060048 7.987499 46 H 4.895009 7.392169 10.139809 3.947901 5.952649 47 H 6.782488 10.818812 14.519680 8.513854 9.642845 48 H 7.109292 9.848851 12.403147 6.198729 8.058465 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606619 10.640042 12.606917 0.000000 10 C 3.216683 2.982712 4.496955 10.349895 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547742 2.433840 3.607640 10.364661 1.545770 13 C 4.662617 3.414851 4.395578 11.798541 1.534867 14 C 3.024352 5.387507 7.022748 10.091623 2.551549 15 C 1.293372 4.906007 6.490543 8.862263 2.557185 16 C 5.503369 4.284756 4.648958 12.889423 2.569216 17 C 5.496465 3.706553 4.730304 12.203353 2.549174 18 C 1.379944 5.997647 7.738432 6.860810 4.434168 19 C 6.833882 5.204265 5.194799 14.190374 3.858991 20 C 6.829041 4.725096 5.264764 13.560281 3.840554 21 C 6.024523 2.196521 1.320053 12.195764 3.602616 22 C 2.309579 6.497135 7.942999 7.766672 4.815495 23 C 7.382333 5.362222 5.460622 14.471756 4.324852 24 C 2.457185 6.696869 8.571199 5.386515 5.537192 25 C 6.389265 1.319905 1.353287 11.668214 4.129642 26 C 3.741229 7.889585 9.654160 4.826546 6.828450 27 C 2.830044 6.464180 8.520446 4.829514 5.580097 28 C 4.874759 8.733837 10.565381 3.505536 7.920724 29 C 4.213302 7.466159 9.536880 3.508047 6.869392 30 C 5.067518 8.547987 10.515019 2.591444 7.942327 31 C 6.467559 9.675843 11.647887 1.157166 9.262368 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927068 2.737090 4.160666 9.380658 2.157689 34 H 4.017201 3.305957 3.916624 11.038413 2.189878 35 H 2.791848 5.289302 7.165928 9.303377 2.824368 36 H 4.060106 5.511328 6.982413 11.051292 2.769472 37 H 3.260340 6.392718 7.981139 10.143939 3.499911 38 H 3.774063 1.948027 4.079964 9.663165 1.941808 39 H 5.275918 3.568218 4.980936 11.509335 2.712315 40 H 7.561087 6.033644 5.737532 15.024122 4.719589 41 H 7.577491 5.307969 5.861068 13.982491 4.712732 42 H 6.367766 3.225841 2.147864 12.796050 4.009181 43 H 3.351606 7.358437 8.687281 7.734502 5.835515 44 H 7.101844 2.100456 2.148729 11.838282 4.965703 45 H 4.101082 8.319978 9.929489 5.628078 7.127231 46 H 2.447076 5.699315 7.841398 5.649220 4.787566 47 H 5.840712 9.693019 11.449638 3.485115 8.903820 48 H 4.842161 7.581328 9.713825 3.489397 7.188389 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675780 4.427128 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429183 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536896 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167124 6.686911 8.335223 6.594941 4.727564 27 C 5.213716 5.756921 7.038789 5.382967 4.116096 28 C 7.355705 7.803440 9.433174 7.669692 5.972980 29 C 6.573778 7.020148 8.305221 6.651779 5.500027 30 C 7.534404 7.952629 9.423997 7.698225 6.299844 31 C 8.913261 9.275544 10.725581 9.009083 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089137 2.874171 3.928325 6.399857 5.605357 43 H 4.950541 5.459985 7.196488 5.791725 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000550 45 H 6.353210 6.880549 8.607974 6.893750 4.856516 46 H 4.557369 5.139020 6.185363 4.630833 3.704619 47 H 8.295856 8.714893 10.420344 8.640693 6.870249 48 H 7.035103 7.438058 8.547817 6.985671 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736315 4.310491 6.802325 4.494544 4.988321 22 C 6.648285 7.298994 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800653 1.474503 9.251724 9.167431 25 C 4.866888 4.342548 7.253154 5.534447 5.064559 26 C 9.114130 9.158354 2.509402 10.477510 10.520471 27 C 8.087822 7.571490 2.481297 9.393151 8.944844 28 C 10.304472 10.148408 3.777946 11.661771 11.525001 29 C 9.405520 8.737010 3.759524 10.694427 10.101102 30 C 10.439446 9.964183 4.269390 11.764698 11.339265 31 C 11.787760 11.184379 5.703650 13.099168 12.550646 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741872 34 H 2.887871 4.129997 4.747969 4.162402 5.119905 35 H 4.569600 3.850074 4.088664 5.593007 5.005585 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627865 4.298094 5.514637 5.573662 38 H 4.021842 2.914375 4.930282 5.079691 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669594 4.803013 7.064682 4.354999 5.361141 43 H 7.567513 8.338519 2.208185 8.902135 9.583408 44 H 5.752688 4.892442 7.967898 6.315098 5.520072 45 H 9.242159 9.552518 2.738803 10.605488 10.886772 46 H 7.318888 6.606594 2.665639 8.581647 7.970613 47 H 11.238934 11.180434 4.653034 12.603898 12.554989 48 H 9.739588 8.814007 4.626657 10.975826 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046463 8.836924 0.000000 24 C 7.780527 2.537805 9.793665 0.000000 25 C 2.088642 7.682496 5.596327 7.929374 0.000000 26 C 8.848188 3.028592 11.093495 1.398905 9.072958 27 C 7.897207 3.766957 9.746092 1.398316 7.685974 28 C 9.869600 4.409652 12.195002 2.419412 9.880129 29 C 9.024047 4.948628 10.978600 2.418901 8.618997 30 C 9.952701 5.211614 12.147112 2.795073 9.676917 31 C 11.175455 6.622377 13.421368 4.229351 10.747264 32 H 4.942144 4.218150 4.817564 5.690650 6.035913 33 H 3.202001 3.834561 6.119973 4.612875 3.872317 34 H 2.647508 4.584997 5.105702 6.003150 4.137294 35 H 6.396330 4.855753 5.746915 4.889902 6.521386 36 H 6.154749 5.777783 4.339031 6.393331 6.578678 37 H 7.004298 4.627604 5.941664 5.361516 7.592478 38 H 3.701545 5.678125 5.130481 5.604608 3.168740 39 H 4.705656 7.289023 3.369156 7.430912 4.301062 40 H 4.995258 8.488575 2.159434 9.961148 6.273249 41 H 5.779848 9.434883 2.139224 9.848310 5.540070 42 H 1.080634 6.926506 5.144345 8.160128 3.147575 43 H 7.610354 1.079206 9.807584 2.942074 8.491257 44 H 3.132766 8.509973 6.183727 8.503891 1.080562 45 H 9.030797 2.733194 11.337999 2.159269 9.483300 46 H 7.265185 4.026331 8.837779 2.141366 6.942122 47 H 10.738939 5.071798 13.186821 3.402283 10.810987 48 H 9.324035 5.888746 11.129047 3.401798 8.685203 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385549 33 H 5.714932 4.877249 6.800921 6.111587 6.975167 34 H 7.044300 6.433062 8.253247 7.736676 8.562636 35 H 6.212258 4.690077 7.152704 5.873127 7.011000 36 H 7.674942 6.365818 8.732602 7.602633 8.704876 37 H 6.501439 5.569685 7.601689 6.818357 7.743724 38 H 6.939702 5.223831 7.781756 6.292933 7.503826 39 H 8.818118 7.022838 9.700395 8.095758 9.382644 40 H 11.127627 10.211742 12.360975 11.540412 12.554150 41 H 11.225878 9.498063 12.158843 10.577503 11.867482 42 H 9.157745 8.441526 10.260367 9.624740 10.476413 43 H 2.919309 4.307852 4.252978 5.307683 5.288935 44 H 9.647175 8.110082 10.342887 8.920613 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274576 0.000000 34 H 9.925546 2.612027 1.778364 0.000000 35 H 8.257589 3.057096 4.236961 4.729414 0.000000 36 H 9.988273 2.501875 4.715126 4.538871 1.774128 37 H 9.058903 2.479464 4.852995 4.875062 1.772712 38 H 8.669447 4.038252 2.590201 3.468253 3.464098 39 H 10.533632 4.296510 4.529728 4.590443 3.534870 40 H 13.915556 4.479596 6.133071 4.638600 6.465430 41 H 13.016413 5.775432 6.598262 6.122232 5.566826 42 H 11.746167 4.901636 3.585896 2.547583 6.828768 43 H 6.629022 5.152920 4.678671 5.370252 5.910133 44 H 10.984929 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840426 5.934007 7.074765 6.670528 46 H 4.598005 5.564141 4.373615 5.917252 3.842628 47 H 2.671442 8.952585 7.697050 9.098690 8.168300 48 H 2.673004 8.039925 6.590110 8.252904 6.095038 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686483 2.431167 0.000000 40 H 4.982727 6.165456 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422510 7.178468 4.529587 5.371305 4.634891 43 H 6.812818 5.587283 6.673645 8.349924 9.327421 44 H 7.261957 8.341005 3.693477 4.687900 7.088111 45 H 7.980186 6.702385 7.475570 9.324002 11.166250 46 H 5.540253 4.967485 4.298740 6.001545 9.453439 47 H 9.715429 8.510006 8.816632 10.758852 13.264932 48 H 7.851195 7.238163 6.366008 8.066127 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479565 7.592990 0.000000 44 H 5.807359 4.162743 9.320952 0.000000 45 H 11.662263 9.216678 2.261773 10.139952 0.000000 46 H 8.478409 7.876664 4.774551 7.340689 4.286962 47 H 13.210010 11.081623 4.705398 11.281204 2.454514 48 H 10.520689 10.016837 6.327696 8.865443 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421711114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2463 891. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000272 -0.000001368 -0.000001025 2 9 0.000000159 -0.000001117 -0.000000365 3 9 -0.000000072 0.000000393 0.000000014 4 8 -0.000000096 0.000000649 0.000000227 5 7 0.000000009 -0.000000518 0.000001246 6 7 0.000000075 -0.000000041 -0.000000603 7 7 -0.000000254 0.000000116 0.000001664 8 7 -0.000000102 -0.000000446 0.000002257 9 7 -0.000000144 0.000001347 -0.000000089 10 6 -0.000000004 -0.000000006 0.000000063 11 6 0.000000126 -0.000000185 -0.000000697 12 6 0.000000021 -0.000000576 0.000000595 13 6 -0.000000029 0.000000116 -0.000000032 14 6 0.000000067 0.000000429 -0.000001281 15 6 0.000000152 -0.000000481 -0.000000716 16 6 0.000000101 -0.000000514 0.000000135 17 6 -0.000000127 0.000000788 0.000000149 18 6 0.000000074 -0.000000475 -0.000000720 19 6 0.000000109 -0.000000379 -0.000000071 20 6 -0.000000158 0.000000886 0.000000166 21 6 0.000000012 -0.000000962 0.000001771 22 6 0.000000285 -0.000001177 -0.000000870 23 6 -0.000000054 0.000000323 -0.000000094 24 6 0.000000068 -0.000000087 -0.000000564 25 6 -0.000000236 0.000000050 0.000002366 26 6 0.000000158 -0.000000451 -0.000000702 27 6 -0.000000064 0.000000652 -0.000000320 28 6 0.000000059 -0.000000078 -0.000000576 29 6 -0.000000088 0.000001007 -0.000000171 30 6 -0.000000051 0.000000657 -0.000000339 31 6 -0.000000233 0.000000968 -0.000000140 32 1 0.000000166 -0.000000630 -0.000000935 33 1 0.000000041 -0.000000641 0.000000644 34 1 0.000000107 -0.000001173 0.000000433 35 1 -0.000000028 0.000000915 -0.000001098 36 1 0.000000015 0.000000653 -0.000001279 37 1 0.000000114 0.000000323 -0.000001821 38 1 -0.000000179 0.000000687 0.000000797 39 1 -0.000000202 0.000001216 0.000000293 40 1 0.000000127 -0.000000844 -0.000000231 41 1 -0.000000227 0.000001413 0.000000291 42 1 0.000000040 -0.000001428 0.000001634 43 1 0.000000320 -0.000001590 -0.000000944 44 1 -0.000000316 0.000000459 0.000002718 45 1 0.000000224 -0.000000991 -0.000000916 46 1 -0.000000107 0.000000901 -0.000000211 47 1 0.000000107 -0.000000348 -0.000000680 48 1 -0.000000231 0.000001558 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 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 20 94 DE= -4.64D-11 DEPred=-2.10D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00135 0.00298 0.00312 0.00364 0.00562 Eigenvalues --- 0.00581 0.01010 0.01203 0.01522 0.01640 Eigenvalues --- 0.01842 0.01912 0.02001 0.02108 0.02122 Eigenvalues --- 0.02173 0.02186 0.02203 0.02212 0.02227 Eigenvalues --- 0.02229 0.02237 0.02248 0.02264 0.02279 Eigenvalues --- 0.02303 0.02311 0.02344 0.02457 0.02479 Eigenvalues --- 0.02542 0.02813 0.02929 0.03496 0.03971 Eigenvalues --- 0.04943 0.04974 0.05275 0.05474 0.05601 Eigenvalues --- 0.05674 0.05897 0.06080 0.06603 0.06993 Eigenvalues --- 0.07508 0.08274 0.08333 0.09482 0.12374 Eigenvalues --- 0.13908 0.14604 0.15252 0.15879 0.15985 Eigenvalues --- 0.15995 0.15996 0.16000 0.16004 0.16013 Eigenvalues --- 0.16013 0.16049 0.16155 0.16706 0.16945 Eigenvalues --- 0.17840 0.19251 0.20787 0.21878 0.22186 Eigenvalues --- 0.22743 0.22777 0.23233 0.23794 0.24069 Eigenvalues --- 0.24281 0.24655 0.24820 0.24855 0.24989 Eigenvalues --- 0.25191 0.25830 0.26272 0.26872 0.27866 Eigenvalues --- 0.28044 0.29005 0.29645 0.31346 0.31611 Eigenvalues --- 0.32279 0.32777 0.34085 0.34559 0.34642 Eigenvalues --- 0.34749 0.34818 0.34922 0.35016 0.35272 Eigenvalues --- 0.35480 0.35511 0.35542 0.35624 0.35698 Eigenvalues --- 0.35738 0.35790 0.35881 0.36022 0.36176 Eigenvalues --- 0.36401 0.40136 0.42154 0.42629 0.42850 Eigenvalues --- 0.43179 0.44131 0.45203 0.45883 0.46537 Eigenvalues --- 0.46886 0.47152 0.47671 0.48108 0.48479 Eigenvalues --- 0.48864 0.49584 0.50115 0.51007 0.52056 Eigenvalues --- 0.52921 0.53496 0.55657 0.56418 0.61752 Eigenvalues --- 0.63402 0.67397 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.96455390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34521384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11148 D9 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00001 0.00001 -0.98770 D11 1.09961 0.00000 0.00000 0.00001 0.00001 1.09961 D12 -3.12181 0.00000 0.00000 0.00001 0.00001 -3.12181 D13 2.11495 0.00000 0.00000 0.00001 0.00001 2.11496 D14 -2.08092 0.00000 0.00000 0.00001 0.00001 -2.08090 D15 -0.01915 0.00000 0.00000 0.00001 0.00001 -0.01914 D16 -0.00586 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D18 -3.11187 -0.00000 0.00000 -0.00001 -0.00001 -3.11188 D19 0.03484 0.00000 0.00000 -0.00001 -0.00001 0.03484 D20 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D21 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12217 D22 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D23 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D26 0.00752 0.00000 0.00000 -0.00000 -0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 0.00000 0.00000 0.00000 -0.00706 D29 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D30 -0.90062 0.00000 0.00000 0.00001 0.00001 -0.90062 D31 1.26410 0.00000 0.00000 0.00001 0.00001 1.26411 D32 -2.97024 0.00000 0.00000 0.00001 0.00001 -2.97023 D33 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96996 D34 -0.80524 0.00000 0.00000 0.00000 0.00000 -0.80524 D35 1.24360 0.00000 0.00000 0.00000 0.00000 1.24361 D36 1.19270 0.00000 0.00000 0.00001 0.00001 1.19271 D37 -2.92576 0.00000 0.00000 0.00001 0.00001 -2.92575 D38 -0.87691 0.00000 0.00000 0.00001 0.00001 -0.87691 D39 1.17505 -0.00000 0.00000 -0.00000 -0.00000 1.17505 D40 -0.91070 0.00000 0.00000 -0.00000 -0.00000 -0.91070 D41 -3.01251 0.00000 0.00000 -0.00000 -0.00000 -3.01252 D42 -3.05806 -0.00000 0.00000 -0.00000 -0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 -0.00000 -0.00000 1.13937 D44 -0.96244 -0.00000 0.00000 -0.00000 -0.00000 -0.96244 D45 -0.94852 -0.00000 0.00000 -0.00000 -0.00000 -0.94852 D46 -3.03427 0.00000 0.00000 -0.00000 -0.00000 -3.03427 D47 1.14710 0.00000 0.00000 -0.00000 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0.95678 0.00000 0.00000 0.00002 0.00002 0.95679 D67 -0.09108 0.00000 0.00000 0.00002 0.00002 -0.09106 D68 3.02317 0.00000 0.00000 0.00002 0.00002 3.02319 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 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0.01479 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.286035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756079 2.566260 2 9 0 -3.543379 -1.064382 1.751926 3 9 0 -7.013225 -1.084960 -1.384328 4 8 0 -0.862908 0.247590 -1.285241 5 7 0 -2.102848 2.038670 0.692614 6 7 0 1.537944 -1.033566 0.245863 7 7 0 -1.813312 2.731619 -0.432893 8 7 0 -3.461633 3.752084 0.709128 9 7 0 8.616633 1.011381 -1.643847 10 6 0 -1.550181 -0.226195 -0.152438 11 6 0 -0.892482 -1.580438 0.255438 12 6 0 -1.404831 0.801799 0.992772 13 6 0 -3.031916 -0.458066 -0.478802 14 6 0 -0.804413 -2.536414 -0.938009 15 6 0 0.471517 -1.408356 0.874417 16 6 0 -3.957969 -0.864478 0.476867 17 6 0 -3.518064 -0.274842 -1.772116 18 6 0 2.642579 -0.990295 1.071788 19 6 0 -5.295657 -1.082349 0.208417 20 6 0 -4.853727 -0.481100 -2.094462 21 6 0 -3.089120 2.662034 1.353774 22 6 0 2.397832 -1.348116 2.366195 23 6 0 -5.720268 -0.881226 -1.093529 24 6 0 3.937123 -0.570121 0.504541 25 6 0 -2.655586 3.746360 -0.377906 26 6 0 5.120665 -0.636232 1.247367 27 6 0 3.989581 -0.091535 -0.808278 28 6 0 6.324533 -0.230108 0.700031 29 6 0 5.189433 0.316230 -1.365535 30 6 0 6.364487 0.249943 -0.612523 31 6 0 7.610692 0.671284 -1.184011 32 1 0 -1.541919 -2.019592 1.017019 33 1 0 -0.345643 1.026693 1.126227 34 1 0 -1.811767 0.414559 1.925196 35 1 0 -0.142168 -2.124458 -1.698775 36 1 0 -1.790174 -2.697961 -1.378304 37 1 0 -0.409427 -3.502352 -0.615959 38 1 0 -1.040490 1.204212 -1.362715 39 1 0 -2.815927 0.030264 -2.537552 40 1 0 -5.977901 -1.396733 0.987584 41 1 0 -5.224087 -0.337082 -3.102008 42 1 0 -3.493178 2.294137 2.286060 43 1 0 3.083715 -1.389004 3.198407 44 1 0 -2.683357 4.505135 -1.146738 45 1 0 5.108749 -1.015552 2.262756 46 1 0 3.072980 -0.043794 -1.382702 47 1 0 7.237128 -0.285573 1.282054 48 1 0 5.221864 0.687785 -2.383251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729056 4.677215 0.000000 4 O 4.628554 4.258001 6.293799 0.000000 5 N 5.099227 3.581369 6.179203 2.942333 0.000000 6 N 2.557395 5.299907 8.705324 3.122456 4.784724 7 N 5.971803 4.709160 6.520015 2.792877 1.353061 8 N 7.173340 4.928738 6.355576 4.797119 2.186860 9 N 9.348712 12.794763 15.771952 9.517020 11.019149 10 C 3.870993 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087563 6.355929 2.390868 3.841100 12 C 3.691369 2.938084 6.376876 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910167 14 C 3.908873 4.111515 6.391812 2.806184 5.027549 15 C 1.748212 4.124042 7.824825 3.031001 4.306087 16 C 5.219904 1.355589 3.584306 3.731102 3.451997 17 C 6.257888 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223677 9.963736 4.401861 5.642471 19 C 6.516365 2.335213 2.342410 4.863025 4.491017 20 C 7.393018 4.105111 2.352099 4.136722 4.656648 21 C 5.972021 3.775057 6.077480 4.213070 1.341063 22 C 1.717333 5.979616 10.134282 5.148950 5.875994 23 C 7.477731 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599879 11.123983 5.187703 6.581976 25 C 7.105385 5.335503 6.583582 4.034643 2.089913 26 C 4.708383 8.689277 12.424108 6.557315 7.722822 27 C 4.970608 8.015395 11.062571 4.887653 6.626321 28 C 6.081071 9.958824 13.526682 7.471868 8.727437 29 C 6.287751 9.374788 12.282856 6.053263 7.770465 30 C 6.763469 10.270534 13.466285 7.258635 8.752067 31 C 8.193880 11.663856 14.730359 8.484790 9.987207 32 H 2.772094 2.336312 6.047743 3.301753 4.109668 33 H 3.316599 3.871641 7.430923 2.586454 2.073617 34 H 3.412159 2.283806 6.344815 3.351883 2.059544 35 H 4.371207 4.959771 6.956354 2.513382 5.186004 36 H 4.780912 3.942162 5.466450 3.089458 5.179009 37 H 3.808029 4.623011 7.074202 3.836098 5.939946 38 H 5.232243 4.594775 6.396432 0.976045 2.459532 39 H 6.472760 4.486318 4.493436 2.330193 3.869902 40 H 6.911902 2.573243 2.606734 5.833754 5.187007 41 H 8.350655 5.187911 2.590514 4.760501 5.457608 42 H 5.866597 3.401099 6.105798 4.884759 2.130107 43 H 2.453445 6.790881 11.092435 6.193333 6.702864 44 H 8.044885 6.337303 7.074840 4.632484 3.131079 45 H 4.439776 8.667332 12.658921 7.060063 7.987537 46 H 4.895006 7.392137 10.139801 3.947862 5.952544 47 H 6.782489 10.818810 14.519682 8.513862 9.642857 48 H 7.109290 9.848820 12.403140 6.198697 8.058364 6 7 8 9 10 6 N 0.000000 7 N 5.086083 0.000000 8 N 6.936341 2.250005 0.000000 9 N 7.606619 10.639989 12.606841 0.000000 10 C 3.216676 2.982709 4.496959 10.349879 0.000000 11 C 2.491210 4.462685 5.936511 10.037334 1.559778 12 C 3.547726 2.433840 3.607640 10.364624 1.545770 13 C 4.662613 3.414849 4.395588 11.798530 1.534867 14 C 3.024358 5.387502 7.022754 10.091639 2.551549 15 C 1.293373 4.906005 6.490541 8.862262 2.557185 16 C 5.503363 4.284755 4.648971 12.889410 2.569216 17 C 5.496464 3.706548 4.730315 12.203348 2.549174 18 C 1.379943 5.997639 7.738416 6.860809 4.434164 19 C 6.833877 5.204263 5.194814 14.190363 3.858991 20 C 6.829041 4.725093 5.264778 13.560279 3.840554 21 C 6.024504 2.196521 1.320054 12.195697 3.602621 22 C 2.309579 6.497142 7.942999 7.766670 4.815498 23 C 7.382332 5.362219 5.460637 14.471750 4.324852 24 C 2.457184 6.696847 8.571166 5.386514 5.537184 25 C 6.389247 1.319905 1.353287 11.668146 4.129643 26 C 3.741226 7.889596 9.654162 4.826546 6.828453 27 C 2.830046 6.464107 8.520358 4.829514 5.580073 28 C 4.874757 8.733835 10.565367 3.505536 7.920722 29 C 4.213304 7.466081 9.536784 3.508047 6.869368 30 C 5.067518 8.547945 10.514959 2.591444 7.942314 31 C 6.467559 9.675794 11.647818 1.157166 9.262354 32 H 3.324528 4.974927 6.090348 10.929922 2.141021 33 H 2.927047 2.737093 4.160663 9.380615 2.157690 34 H 4.017187 3.305957 3.916625 11.038378 2.189877 35 H 2.791852 5.289297 7.165932 9.303392 2.824369 36 H 4.060111 5.511322 6.982422 11.051306 2.769471 37 H 3.260352 6.392715 7.981144 10.143969 3.499911 38 H 3.774055 1.948023 4.079965 9.663138 1.941808 39 H 5.275919 3.568213 4.980944 11.509332 2.712315 40 H 7.561082 6.033643 5.737548 15.024110 4.719589 41 H 7.577493 5.307964 5.861081 13.982493 4.712732 42 H 6.367747 3.225841 2.147864 12.795983 4.009188 43 H 3.351606 7.358447 8.687282 7.734498 5.835519 44 H 7.101826 2.100456 2.148729 11.838210 4.965703 45 H 4.101077 8.320020 9.929529 5.628078 7.127243 46 H 2.447082 5.699201 7.841275 5.649220 4.787528 47 H 5.840709 9.693036 11.449646 3.485114 8.903824 48 H 4.842165 7.581217 9.713693 3.489397 7.188356 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839551 4.480423 17 C 3.565002 3.642735 1.393762 3.629648 4.919934 18 C 3.675779 4.427118 5.906564 4.279197 2.219739 19 C 4.431507 4.393604 2.446737 4.857969 5.814648 20 C 4.735192 4.803304 2.435136 4.686005 6.167031 21 C 4.902054 2.535276 3.618927 6.123399 5.429180 22 C 3.916048 4.579156 6.194220 4.752283 2.437154 23 C 5.061239 5.080180 2.790016 5.189361 6.518350 24 C 4.940432 5.536877 7.038965 5.331925 3.584671 25 C 5.646631 3.480457 4.222440 6.573720 6.157774 26 C 6.167121 6.686916 8.335225 6.594931 4.727562 27 C 5.213719 5.756866 7.038773 5.382996 4.116097 28 C 7.355702 7.803435 9.433173 7.669687 5.972979 29 C 6.573780 7.020093 8.305204 6.651808 5.500028 30 C 7.534404 7.952598 9.423988 7.698237 6.299844 31 C 8.913261 9.275509 10.725570 9.009098 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143340 2.580817 34 H 2.759202 1.088562 2.833628 4.233314 3.104922 35 H 2.162840 4.171538 3.551879 1.089514 2.740571 36 H 2.173435 4.244857 2.714435 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224066 2.417229 2.740483 3.772053 3.757184 39 H 3.754303 3.879387 2.126868 3.632156 4.951610 40 H 5.141136 5.074105 3.422019 5.636644 6.450422 41 H 5.619714 5.714105 3.420740 5.390127 7.028477 42 H 5.089144 2.874172 3.928339 6.399867 5.605355 43 H 4.950541 5.459990 7.196489 5.791721 3.496410 44 H 6.496733 4.463948 5.020059 7.290912 7.000548 45 H 6.353203 6.880578 8.607982 6.893722 4.856511 46 H 4.557374 5.138939 6.185338 4.630883 3.704622 47 H 8.295852 8.714902 10.420347 8.640680 6.870247 48 H 7.035107 7.437984 8.547794 6.985714 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628498 6.822990 0.000000 19 C 1.381645 2.781082 7.985579 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736328 4.310501 6.802308 4.494558 4.988333 22 C 6.648283 7.298997 1.365074 7.994774 8.557704 23 C 2.360535 2.382831 8.639312 1.384128 1.383062 24 C 7.900625 7.800652 1.474503 9.251718 9.167431 25 C 4.866894 4.342551 7.253142 5.534453 5.064564 26 C 9.114129 9.158358 2.509402 10.477509 10.520475 27 C 8.087805 7.571481 2.481296 9.393137 8.944839 28 C 10.304469 10.148411 3.777946 11.661768 11.525003 29 C 9.405502 8.737001 3.759523 10.694413 10.101096 30 C 10.439434 9.964179 4.269390 11.764688 11.339264 31 C 11.787747 11.184374 5.703649 13.099157 12.550644 32 H 2.731913 3.837783 4.309580 3.952570 4.797536 33 H 4.128812 4.489838 3.605644 5.458303 5.741873 34 H 2.887867 4.129993 4.747960 4.162398 5.119901 35 H 4.569607 3.850083 4.088663 5.593016 5.005596 36 H 3.391556 3.002032 5.344939 4.173284 3.848729 37 H 4.554646 4.627867 4.298100 5.514640 5.573665 38 H 4.021843 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.623003 3.863588 2.147196 40 H 2.150408 3.863338 8.630468 1.082310 3.406047 41 H 3.832695 2.164024 8.929261 3.394033 1.083077 42 H 3.669612 4.803027 7.064664 4.355019 5.361158 43 H 7.567511 8.338522 2.208185 8.902132 9.583411 44 H 5.752692 4.892444 7.967886 6.315103 5.520074 45 H 9.242163 9.552526 2.738802 10.605490 10.886778 46 H 7.318863 6.606579 2.665639 8.581628 7.970604 47 H 11.238934 11.180439 4.653034 12.603898 12.554994 48 H 9.739564 8.813993 4.626657 10.975808 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046476 8.836924 0.000000 24 C 7.780495 2.537805 9.793662 0.000000 25 C 2.088642 7.682500 5.596333 7.929346 0.000000 26 C 8.848189 3.028593 11.093496 1.398904 9.072966 27 C 7.897127 3.766954 9.746084 1.398316 7.685890 28 C 9.869586 4.409652 12.195001 2.419412 9.880121 29 C 9.023961 4.948626 10.978592 2.418901 8.618906 30 C 9.952647 5.211613 12.147107 2.795073 9.676864 31 C 11.175393 6.622375 13.421362 4.229350 10.747202 32 H 4.942151 4.218151 4.817561 5.690651 6.035915 33 H 3.201997 3.834565 6.119973 4.612850 3.872318 34 H 2.647508 4.585000 5.105697 6.003132 4.137294 35 H 6.396334 4.855748 5.746926 4.889906 6.521386 36 H 6.154759 5.777780 4.339040 6.393335 6.578678 37 H 7.004303 4.627600 5.941668 5.361529 7.592479 38 H 3.701546 5.678134 5.130481 5.604599 3.168738 39 H 4.705663 7.289029 3.369156 7.430913 4.301064 40 H 4.995273 8.488571 2.159433 9.961141 6.273256 41 H 5.779859 9.434886 2.139223 9.848313 5.540075 42 H 1.080634 6.926502 5.144364 8.160096 3.147575 43 H 7.610353 1.079206 9.807583 2.942073 8.491264 44 H 3.132766 8.509978 6.183732 8.503864 1.080562 45 H 9.030833 2.733198 11.338003 2.159268 9.483343 46 H 7.265072 4.026327 8.837767 2.141366 6.941999 47 H 10.738944 5.071799 13.186823 3.402283 10.811001 48 H 9.323919 5.888743 11.129035 3.401798 8.685074 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512904 8.385550 33 H 5.714938 4.877182 6.800915 6.111522 6.975130 34 H 7.044304 6.433013 8.253242 7.736626 8.562607 35 H 6.212244 4.690108 7.152696 5.873157 7.011011 36 H 7.674931 6.365843 8.732597 7.602659 8.704886 37 H 6.501426 5.569734 7.601686 6.818406 7.743748 38 H 6.939711 5.223789 7.781758 6.292890 7.503805 39 H 8.818124 7.022832 9.700399 8.095751 9.382643 40 H 11.127624 10.211727 12.360971 11.540397 12.554140 41 H 11.225883 9.498062 12.158848 10.577502 11.867484 42 H 9.157742 8.441448 10.260349 9.624656 10.476358 43 H 2.919313 4.307847 4.252979 5.307677 5.288932 44 H 9.647184 8.109996 10.342881 8.920517 10.012768 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292573 3.274577 0.000000 34 H 9.925513 2.612030 1.778364 0.000000 35 H 8.257602 3.057096 4.236956 4.729412 0.000000 36 H 9.988285 2.501877 4.715123 4.538872 1.774128 37 H 9.058931 2.479463 4.852992 4.875062 1.772712 38 H 8.669423 4.038252 2.590204 3.468253 3.464097 39 H 10.533630 4.296507 4.529730 4.590440 3.534878 40 H 13.915545 4.479593 6.133070 4.638596 6.465438 41 H 13.016415 5.775429 6.598263 6.122228 5.566838 42 H 11.746105 4.901646 3.585890 2.547583 6.828775 43 H 6.629019 5.152921 4.678677 5.370256 5.910128 44 H 10.984865 6.968270 4.767687 5.189341 7.121369 45 H 4.580976 6.840420 5.934042 7.074793 6.670497 46 H 4.598005 5.564147 4.373517 5.917181 3.842686 47 H 2.671442 8.952583 7.697060 9.098698 8.168283 48 H 2.673004 8.039931 6.590025 8.252838 6.095084 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973565 4.807040 0.000000 39 H 3.136755 4.686484 2.431167 0.000000 40 H 4.982738 6.165460 6.055316 4.945804 0.000000 41 H 4.509619 6.275375 4.785730 2.500558 4.291370 42 H 6.422525 7.178477 4.529589 5.371315 4.634912 43 H 6.812815 5.587278 6.673655 8.349930 9.327417 44 H 7.261955 8.341004 3.693474 4.687900 7.088116 45 H 7.980160 6.702346 7.475595 9.324011 11.166252 46 H 5.540296 4.967562 4.298668 6.001532 9.453420 47 H 9.715415 8.509990 8.816644 10.758859 13.264931 48 H 7.851233 7.238232 6.365945 8.066115 11.880340 41 42 43 44 45 41 H 0.000000 42 H 6.241045 0.000000 43 H 10.479568 7.592986 0.000000 44 H 5.807362 4.162743 9.320960 0.000000 45 H 11.662269 9.216710 2.261784 10.139998 0.000000 46 H 8.478405 7.876558 4.774544 7.340562 4.286961 47 H 13.210016 11.081625 4.705402 11.281221 2.454515 48 H 10.520687 10.016726 6.327689 8.865306 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748642 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427419285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000341 -0.000001393 -0.000000793 2 9 0.000000197 -0.000001183 -0.000000085 3 9 -0.000000090 0.000000388 -0.000000024 4 8 -0.000000106 0.000000637 0.000000279 5 7 -0.000000038 -0.000000428 0.000001421 6 7 -0.000000062 -0.000000106 -0.000000696 7 7 -0.000000160 0.000000225 0.000001829 8 7 -0.000000155 -0.000000652 0.000002556 9 7 -0.000000210 0.000001287 -0.000000073 10 6 -0.000000054 -0.000000031 0.000000037 11 6 0.000000033 -0.000000232 -0.000000802 12 6 0.000000039 -0.000000730 0.000000653 13 6 0.000000012 0.000000064 0.000000163 14 6 0.000000004 0.000000549 -0.000001205 15 6 0.000000211 -0.000000409 -0.000000905 16 6 0.000000135 -0.000000370 -0.000000453 17 6 -0.000000147 0.000000749 0.000000160 18 6 0.000000287 -0.000000441 -0.000000606 19 6 -0.000000089 -0.000000413 -0.000000235 20 6 -0.000000078 0.000000914 0.000000132 21 6 -0.000000160 -0.000000881 0.000001698 22 6 0.000000158 -0.000001199 -0.000000915 23 6 0.000000030 0.000000270 0.000000277 24 6 0.000000028 -0.000000088 -0.000000568 25 6 -0.000000155 0.000000058 0.000002003 26 6 0.000000077 -0.000000423 -0.000000654 27 6 -0.000000042 0.000000598 -0.000000346 28 6 0.000000112 -0.000000069 -0.000000570 29 6 -0.000000206 0.000000994 -0.000000265 30 6 -0.000000077 0.000000611 -0.000000246 31 6 -0.000000050 0.000001066 -0.000000216 32 1 0.000000204 -0.000000647 -0.000000934 33 1 0.000000026 -0.000000629 0.000000615 34 1 0.000000182 -0.000001078 0.000000413 35 1 -0.000000028 0.000000885 -0.000001104 36 1 0.000000034 0.000000653 -0.000001262 37 1 0.000000141 0.000000298 -0.000001833 38 1 -0.000000201 0.000000659 0.000000759 39 1 -0.000000225 0.000001248 0.000000268 40 1 0.000000179 -0.000000837 -0.000000226 41 1 -0.000000223 0.000001424 0.000000255 42 1 0.000000123 -0.000001424 0.000001497 43 1 0.000000308 -0.000001597 -0.000000937 44 1 -0.000000342 0.000000532 0.000002713 45 1 0.000000246 -0.000000946 -0.000000900 46 1 -0.000000085 0.000000903 -0.000000230 47 1 0.000000111 -0.000000342 -0.000000641 48 1 -0.000000233 0.000001536 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000742 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 0.000000044 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 20 95 DE= 5.18D-11 DEPred=-1.29D-11 R=-4.03D+00 Trust test=-4.03D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00193 0.00286 0.00304 0.00353 0.00563 Eigenvalues --- 0.00578 0.01007 0.01211 0.01525 0.01637 Eigenvalues --- 0.01842 0.01917 0.01997 0.02109 0.02122 Eigenvalues --- 0.02174 0.02185 0.02205 0.02212 0.02227 Eigenvalues --- 0.02229 0.02237 0.02248 0.02264 0.02278 Eigenvalues --- 0.02304 0.02311 0.02343 0.02464 0.02477 Eigenvalues --- 0.02542 0.02805 0.02927 0.03513 0.03973 Eigenvalues --- 0.04952 0.04980 0.05333 0.05476 0.05600 Eigenvalues --- 0.05663 0.05885 0.06093 0.06602 0.06974 Eigenvalues --- 0.07516 0.08283 0.08333 0.09457 0.12381 Eigenvalues --- 0.13650 0.14505 0.15182 0.15864 0.15983 Eigenvalues --- 0.15993 0.15996 0.16000 0.16003 0.16011 Eigenvalues --- 0.16014 0.16054 0.16152 0.16670 0.16916 Eigenvalues --- 0.17920 0.19375 0.20906 0.21854 0.22031 Eigenvalues --- 0.22649 0.22765 0.23211 0.23801 0.24073 Eigenvalues --- 0.24263 0.24625 0.24782 0.24872 0.24992 Eigenvalues --- 0.25189 0.25827 0.26271 0.26856 0.27820 Eigenvalues --- 0.27994 0.28974 0.29599 0.31348 0.31623 Eigenvalues --- 0.32286 0.32772 0.34021 0.34554 0.34643 Eigenvalues --- 0.34747 0.34835 0.34962 0.35017 0.35283 Eigenvalues --- 0.35485 0.35508 0.35534 0.35621 0.35698 Eigenvalues --- 0.35739 0.35770 0.35881 0.36026 0.36168 Eigenvalues --- 0.36409 0.39689 0.42125 0.42497 0.42866 Eigenvalues --- 0.43116 0.43753 0.45141 0.45811 0.46514 Eigenvalues --- 0.46868 0.47155 0.47653 0.48108 0.48469 Eigenvalues --- 0.48873 0.49507 0.50149 0.51046 0.52057 Eigenvalues --- 0.52867 0.53525 0.55643 0.56437 0.61704 Eigenvalues --- 0.63220 0.67524 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.53320764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93447912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 -0.00000 0.00000 -0.00001 -0.00001 -2.80332 D6 -0.72204 -0.00000 0.00000 -0.00001 -0.00001 -0.72204 D7 1.39997 0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11148 -0.00000 0.00000 -0.00001 -0.00001 3.11147 D9 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98770 -0.00000 0.00000 -0.00001 -0.00001 -0.98771 D11 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D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01479 D103 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.023512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756051 2.566261 2 9 0 -3.543384 -1.064393 1.751917 3 9 0 -7.013215 -1.084967 -1.384355 4 8 0 -0.862906 0.247619 -1.285225 5 7 0 -2.102868 2.038670 0.692643 6 7 0 1.537950 -1.033563 0.245859 7 7 0 -1.813332 2.731636 -0.432853 8 7 0 -3.461680 3.752062 0.709162 9 7 0 8.616654 1.011320 -1.643870 10 6 0 -1.550181 -0.226182 -0.152431 11 6 0 -0.892477 -1.580426 0.255433 12 6 0 -1.404840 0.801803 0.992790 13 6 0 -3.031914 -0.458058 -0.478803 14 6 0 -0.804406 -2.536391 -0.938021 15 6 0 0.471521 -1.408343 0.874413 16 6 0 -3.957968 -0.864481 0.476857 17 6 0 -3.518056 -0.274826 -1.772119 18 6 0 2.642585 -0.990285 1.071786 19 6 0 -5.295655 -1.082358 0.208399 20 6 0 -4.853716 -0.481090 -2.094473 21 6 0 -3.089157 2.662011 1.353799 22 6 0 2.397833 -1.348094 2.366195 23 6 0 -5.720260 -0.881228 -1.093547 24 6 0 3.937131 -0.570123 0.504536 25 6 0 -2.655623 3.746363 -0.377864 26 6 0 5.120662 -0.636175 1.247384 27 6 0 3.989603 -0.091608 -0.808308 28 6 0 6.324534 -0.230066 0.700043 29 6 0 5.189458 0.316141 -1.365570 30 6 0 6.364501 0.249911 -0.612537 31 6 0 7.610710 0.671237 -1.184029 32 1 0 -1.541912 -2.019589 1.017011 33 1 0 -0.345654 1.026704 1.126245 34 1 0 -1.811772 0.414553 1.925212 35 1 0 -0.142167 -2.124425 -1.698787 36 1 0 -1.790167 -2.697942 -1.378314 37 1 0 -0.409411 -3.502329 -0.615982 38 1 0 -1.040496 1.204240 -1.362693 39 1 0 -2.815917 0.030289 -2.537549 40 1 0 -5.977901 -1.396752 0.987561 41 1 0 -5.224071 -0.337067 -3.102020 42 1 0 -3.493219 2.294097 2.286078 43 1 0 3.083715 -1.388981 3.198409 44 1 0 -2.683399 4.505147 -1.146688 45 1 0 5.108736 -1.015433 2.262796 46 1 0 3.073010 -0.043911 -1.382749 47 1 0 7.237120 -0.285484 1.282085 48 1 0 5.221899 0.687639 -2.383307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628542 4.258000 6.293799 0.000000 5 N 5.099208 3.581362 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122460 4.784745 7 N 5.971785 4.709155 6.520015 2.792882 1.353061 8 N 7.173321 4.928717 6.355554 4.797117 2.186860 9 N 9.348714 12.794783 15.771955 9.517033 11.019205 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355928 2.390868 3.841101 12 C 3.691350 2.938083 6.376879 2.406276 1.451610 13 C 5.019698 2.367564 4.130835 2.419274 2.910165 14 C 3.908884 4.111513 6.391803 2.806186 5.027549 15 C 1.748213 4.124049 7.824824 3.030997 4.306091 16 C 5.219903 1.355589 3.584307 3.731101 3.451992 17 C 6.257882 3.611493 3.608715 2.749516 3.664707 18 C 2.536379 6.223687 9.963737 4.401860 5.642485 19 C 6.516366 2.335214 2.342410 4.863025 4.491013 20 C 7.393014 4.105110 2.352099 4.136722 4.656649 21 C 5.972002 3.775038 6.077464 4.213067 1.341063 22 C 1.717333 5.979622 10.134282 5.148941 5.875990 23 C 7.477730 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599892 11.123985 5.187707 6.582003 25 C 7.105367 5.335491 6.583569 4.034644 2.089913 26 C 4.708383 8.689282 12.424107 6.557308 7.722818 27 C 4.970610 8.015420 11.062576 4.887675 6.626397 28 C 6.081072 9.958832 13.526681 7.471865 8.727446 29 C 6.287752 9.374814 12.282861 6.053285 7.770544 30 C 6.763471 10.270552 13.466287 7.258646 8.752113 31 C 8.193882 11.663876 14.730362 8.484802 9.987260 32 H 2.772095 2.336316 6.047745 3.301753 4.109666 33 H 3.316581 3.871644 7.430924 2.586448 2.073617 34 H 3.412138 2.283811 6.344825 3.351883 2.059544 35 H 4.371219 4.959768 6.956338 2.513382 5.186004 36 H 4.780919 3.942156 5.466438 3.089467 5.179009 37 H 3.808046 4.623015 7.074197 3.836099 5.939947 38 H 5.232230 4.594772 6.396429 0.976045 2.459535 39 H 6.472753 4.486319 4.493435 2.330193 3.869906 40 H 6.911904 2.573242 2.606735 5.833753 5.187001 41 H 8.350650 5.187911 2.590514 4.760500 5.457610 42 H 5.866578 3.401073 6.105778 4.884754 2.130107 43 H 2.453444 6.790886 11.092436 6.193323 6.702857 44 H 8.044868 6.337291 7.074827 4.632487 3.131080 45 H 4.439776 8.667328 12.658919 7.060047 7.987500 46 H 4.895009 7.392170 10.139809 3.947902 5.952655 47 H 6.782489 10.818812 14.519680 8.513853 9.642847 48 H 7.109292 9.848852 12.403147 6.198730 8.058471 6 7 8 9 10 6 N 0.000000 7 N 5.086105 0.000000 8 N 6.936365 2.250005 0.000000 9 N 7.606620 10.640049 12.606925 0.000000 10 C 3.216684 2.982712 4.496954 10.349896 0.000000 11 C 2.491210 4.462689 5.936506 10.037334 1.559778 12 C 3.547744 2.433840 3.607639 10.364662 1.545770 13 C 4.662617 3.414850 4.395574 11.798541 1.534867 14 C 3.024351 5.387507 7.022745 10.091623 2.551548 15 C 1.293372 4.906009 6.490544 8.862263 2.557185 16 C 5.503369 4.284752 4.648950 12.889424 2.569216 17 C 5.496464 3.706553 4.730303 12.203352 2.549174 18 C 1.379944 5.997651 7.738436 6.860810 4.434168 19 C 6.833882 5.204261 5.194791 14.190374 3.858991 20 C 6.829040 4.725096 5.264761 13.560281 3.840553 21 C 6.024527 2.196521 1.320053 12.195770 3.602615 22 C 2.309579 6.497136 7.943000 7.766672 4.815494 23 C 7.382333 5.362219 5.460616 14.471755 4.324852 24 C 2.457185 6.696874 8.571205 5.386515 5.537192 25 C 6.389270 1.319905 1.353287 11.668224 4.129641 26 C 3.741229 7.889589 9.654165 4.826546 6.828450 27 C 2.830044 6.464188 8.520454 4.829515 5.580098 28 C 4.874759 8.733841 10.565387 3.505536 7.920724 29 C 4.213302 7.466166 9.536889 3.508047 6.869393 30 C 5.067519 8.547994 10.515027 2.591444 7.942327 31 C 6.467560 9.675850 11.647896 1.157166 9.262369 32 H 3.324527 4.974928 6.090339 10.929921 2.141021 33 H 2.927071 2.737089 4.160667 9.380657 2.157689 34 H 4.017201 3.305956 3.916624 11.038412 2.189879 35 H 2.791849 5.289301 7.165925 9.303378 2.824367 36 H 4.060106 5.511329 6.982411 11.051293 2.769473 37 H 3.260336 6.392719 7.981137 10.143935 3.499912 38 H 3.774067 1.948028 4.079965 9.663169 1.941808 39 H 5.275917 3.568220 4.980937 11.509334 2.712315 40 H 7.561087 6.033639 5.737522 15.024122 4.719588 41 H 7.577489 5.307969 5.861067 13.982490 4.712732 42 H 6.367768 3.225841 2.147864 12.796055 4.009180 43 H 3.351606 7.358438 8.687282 7.734502 5.835514 44 H 7.101850 2.100457 2.148729 11.838294 4.965702 45 H 4.101082 8.319981 9.929493 5.628078 7.127231 46 H 2.447076 5.699324 7.841407 5.649220 4.787567 47 H 5.840712 9.693023 11.449643 3.485115 8.903820 48 H 4.842162 7.581336 9.713835 3.489398 7.188390 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531652 3.902831 3.080931 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391418 3.839546 4.480426 17 C 3.565000 3.642737 1.393762 3.629640 4.919931 18 C 3.675780 4.427129 5.906566 4.279196 2.219740 19 C 4.431508 4.393606 2.446737 4.857963 5.814651 20 C 4.735190 4.803306 2.435136 4.685995 6.167029 21 C 4.902049 2.535276 3.618914 6.123391 5.429183 22 C 3.916048 4.579151 6.194217 4.752287 2.437154 23 C 5.061237 5.080182 2.790016 5.189352 6.518349 24 C 4.940433 5.536897 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222432 6.573718 6.157777 26 C 6.167124 6.686911 8.335223 6.594942 4.727564 27 C 5.213716 5.756923 7.038789 5.382965 4.116095 28 C 7.355705 7.803440 9.433174 7.669692 5.972980 29 C 6.573777 7.020150 8.305221 6.651778 5.500027 30 C 7.534404 7.952630 9.423997 7.698224 6.299845 31 C 8.913261 9.275545 10.725581 9.009083 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143343 2.580823 34 H 2.759203 1.088562 2.833635 4.233315 3.104924 35 H 2.162840 4.171539 3.551869 1.089514 2.740574 36 H 2.173435 4.244858 2.714431 1.091641 3.442830 37 H 2.164816 4.701551 4.020439 1.092139 2.717001 38 H 3.224067 2.417230 2.740481 3.772055 3.757184 39 H 3.754301 3.879390 2.126869 3.632149 4.951606 40 H 5.141136 5.074106 3.422018 5.636638 6.450425 41 H 5.619711 5.714107 3.420740 5.390116 7.028473 42 H 5.089136 2.874171 3.928323 6.399854 5.605356 43 H 4.950541 5.459983 7.196487 5.791726 3.496410 44 H 6.496733 4.463948 5.020053 7.290913 7.000552 45 H 6.353210 6.880548 8.607974 6.893751 4.856516 46 H 4.557368 5.139023 6.185364 4.630831 3.704618 47 H 8.295856 8.714893 10.420343 8.640694 6.870249 48 H 7.035102 7.438060 8.547817 6.985669 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381646 2.781082 7.985584 0.000000 20 C 2.749744 1.389405 8.153466 2.420755 0.000000 21 C 3.736310 4.310491 6.802328 4.494539 4.988320 22 C 6.648285 7.298992 1.365074 7.994776 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800652 1.474503 9.251725 9.167430 25 C 4.866882 4.342546 7.253159 5.534440 5.064555 26 C 9.114130 9.158353 2.509402 10.477511 10.520470 27 C 8.087823 7.571489 2.481297 9.393152 8.944843 28 C 10.304472 10.148407 3.777946 11.661771 11.525000 29 C 9.405521 8.737009 3.759524 10.694427 10.101101 30 C 10.439446 9.964182 4.269390 11.764698 11.339264 31 C 11.787760 11.184379 5.703650 13.099168 12.550645 32 H 2.731916 3.837784 4.309580 3.952573 4.797537 33 H 4.128814 4.489837 3.605660 5.458305 5.741872 34 H 2.887875 4.130001 4.747967 4.162407 5.119909 35 H 4.569598 3.850068 4.088666 5.593005 5.005579 36 H 3.391548 3.002028 5.344939 4.173273 3.848720 37 H 4.554646 4.627862 4.298093 5.514639 5.573659 38 H 4.021840 2.914373 4.930285 5.079688 4.232787 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406048 41 H 3.832694 2.164024 8.929257 3.394033 1.083077 42 H 3.669589 4.803014 7.064683 4.354994 5.361142 43 H 7.567513 8.338517 2.208185 8.902135 9.583406 44 H 5.752681 4.892439 7.967904 6.315090 5.520067 45 H 9.242159 9.552517 2.738803 10.605488 10.886771 46 H 7.318888 6.606594 2.665639 8.581647 7.970613 47 H 11.238933 11.180433 4.653034 12.603898 12.554988 48 H 9.739589 8.814007 4.626658 10.975827 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046460 8.836924 0.000000 24 C 7.780531 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596321 7.929381 0.000000 26 C 8.848191 3.028592 11.093494 1.398904 9.072964 27 C 7.897213 3.766957 9.746092 1.398316 7.685983 28 C 9.869604 4.409652 12.195001 2.419412 9.880136 29 C 9.024054 4.948628 10.978600 2.418901 8.619007 30 C 9.952706 5.211615 12.147111 2.795073 9.676925 31 C 11.175460 6.622377 13.421368 4.229351 10.747274 32 H 4.942143 4.218151 4.817563 5.690650 6.035911 33 H 3.202003 3.834562 6.119974 4.612876 3.872318 34 H 2.647508 4.584993 5.105707 6.003148 4.137294 35 H 6.396327 4.855756 5.746911 4.889903 6.521384 36 H 6.154747 5.777783 4.339029 6.393331 6.578676 37 H 7.004297 4.627604 5.941663 5.361512 7.592477 38 H 3.701545 5.678127 5.130478 5.604612 3.168740 39 H 4.705658 7.289022 3.369156 7.430911 4.301063 40 H 4.995251 8.488575 2.159434 9.961148 6.273240 41 H 5.779849 9.434881 2.139224 9.848309 5.540068 42 H 1.080634 6.926504 5.144343 8.160131 3.147575 43 H 7.610353 1.079206 9.807583 2.942074 8.491259 44 H 3.132766 8.509976 6.183720 8.503900 1.080562 45 H 9.030799 2.733194 11.337999 2.159269 9.483304 46 H 7.265192 4.026331 8.837779 2.141366 6.942132 47 H 10.738941 5.071798 13.186820 3.402283 10.810993 48 H 9.324042 5.888746 11.129047 3.401798 8.685214 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385549 33 H 5.714932 4.877251 6.800921 6.111588 6.975167 34 H 7.044297 6.433061 8.253244 7.736675 8.562635 35 H 6.212260 4.690076 7.152706 5.873127 7.011001 36 H 7.674942 6.365817 8.732603 7.602633 8.704877 37 H 6.501437 5.569679 7.601686 6.818352 7.743720 38 H 6.939705 5.223836 7.781760 6.292937 7.503830 39 H 8.818117 7.022837 9.700394 8.095757 9.382643 40 H 11.127627 10.211742 12.360975 11.540413 12.554151 41 H 11.225876 9.498061 12.158841 10.577501 11.867480 42 H 9.157746 8.441531 10.260369 9.624745 10.476417 43 H 2.919309 4.307852 4.252978 5.307683 5.288935 44 H 9.647183 8.110093 10.342896 8.920625 10.012834 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274579 0.000000 34 H 9.925544 2.612029 1.778364 0.000000 35 H 8.257590 3.057096 4.236959 4.729414 0.000000 36 H 9.988273 2.501875 4.715127 4.538873 1.774128 37 H 9.058900 2.479465 4.852995 4.875064 1.772712 38 H 8.669451 4.038252 2.590200 3.468254 3.464096 39 H 10.533631 4.296509 4.529728 4.590447 3.534863 40 H 13.915557 4.479596 6.133072 4.638604 6.465428 41 H 13.016412 5.775430 6.598262 6.122237 5.566818 42 H 11.746172 4.901633 3.585897 2.547582 6.828765 43 H 6.629023 5.152920 4.678671 5.370247 5.910137 44 H 10.984941 6.968268 4.767687 5.189341 7.121369 45 H 4.580976 6.840427 5.934007 7.074761 6.670531 46 H 4.598005 5.564140 4.373617 5.917253 3.842626 47 H 2.671442 8.952585 7.697050 9.098686 8.168302 48 H 2.673005 8.039925 6.590111 8.252904 6.095037 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807040 0.000000 39 H 3.136755 4.686479 2.431166 0.000000 40 H 4.982727 6.165459 6.055312 4.945805 0.000000 41 H 4.509611 6.275367 4.785727 2.500557 4.291371 42 H 6.422507 7.178466 4.529587 5.371307 4.634884 43 H 6.812819 5.587284 6.673647 8.349922 9.327421 44 H 7.261956 8.341004 3.693477 4.687900 7.088100 45 H 7.980187 6.702385 7.475572 9.324000 11.166250 46 H 5.540252 4.967478 4.298746 6.001544 9.453440 47 H 9.715430 8.510004 8.816635 10.758851 13.264932 48 H 7.851194 7.238157 6.366013 8.066126 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479563 7.592988 0.000000 44 H 5.807355 4.162743 9.320955 0.000000 45 H 11.662262 9.216678 2.261773 10.139958 0.000000 46 H 8.478407 7.876670 4.774551 7.340701 4.286962 47 H 13.210008 11.081624 4.705398 11.281213 2.454514 48 H 10.520688 10.016843 6.327696 8.865457 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422763712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000260 -0.000001380 -0.000001133 2 9 0.000000129 -0.000001082 -0.000000458 3 9 -0.000000057 0.000000382 0.000000031 4 8 -0.000000071 0.000000617 0.000000103 5 7 -0.000000038 -0.000000664 0.000001277 6 7 0.000000381 0.000000104 -0.000000761 7 7 -0.000000165 0.000000067 0.000001502 8 7 -0.000000253 -0.000000344 0.000002052 9 7 -0.000000008 0.000001379 -0.000000169 10 6 0.000000020 0.000000016 0.000000120 11 6 0.000000066 -0.000000138 -0.000000528 12 6 0.000000033 -0.000000534 0.000000605 13 6 -0.000000052 0.000000149 -0.000000148 14 6 0.000000138 0.000000334 -0.000001360 15 6 -0.000000012 -0.000000584 -0.000000455 16 6 -0.000000108 -0.000000588 0.000000293 17 6 -0.000000132 0.000000808 0.000000205 18 6 -0.000000105 -0.000000593 -0.000000813 19 6 0.000000359 -0.000000368 0.000000080 20 6 -0.000000226 0.000000884 0.000000215 21 6 0.000000215 -0.000001062 0.000001795 22 6 0.000000316 -0.000001108 -0.000000792 23 6 -0.000000048 0.000000364 -0.000000259 24 6 0.000000021 -0.000000033 -0.000000590 25 6 -0.000000355 0.000000176 0.000002690 26 6 0.000000271 -0.000000460 -0.000000613 27 6 -0.000000055 0.000000671 -0.000000397 28 6 0.000000131 -0.000000097 -0.000000473 29 6 -0.000000072 0.000001008 -0.000000171 30 6 -0.000000014 0.000000695 -0.000000459 31 6 -0.000000519 0.000000874 0.000000025 32 1 0.000000217 -0.000000575 -0.000000993 33 1 0.000000009 -0.000000640 0.000000684 34 1 0.000000094 -0.000001231 0.000000383 35 1 -0.000000029 0.000000926 -0.000001119 36 1 0.000000036 0.000000670 -0.000001263 37 1 0.000000077 0.000000341 -0.000001785 38 1 -0.000000151 0.000000725 0.000000839 39 1 -0.000000184 0.000001206 0.000000298 40 1 0.000000098 -0.000000862 -0.000000255 41 1 -0.000000254 0.000001414 0.000000268 42 1 0.000000020 -0.000001401 0.000001610 43 1 0.000000306 -0.000001589 -0.000000958 44 1 -0.000000261 0.000000409 0.000002699 45 1 0.000000220 -0.000000991 -0.000000959 46 1 -0.000000082 0.000000913 -0.000000188 47 1 0.000000090 -0.000000368 -0.000000701 48 1 -0.000000254 0.000001562 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000749 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 0.000000061 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 20 96 DE= -4.68D-11 DEPred=-2.02D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00296 0.00302 0.00350 0.00558 Eigenvalues --- 0.00579 0.01007 0.01201 0.01524 0.01631 Eigenvalues --- 0.01843 0.01899 0.01999 0.02109 0.02122 Eigenvalues --- 0.02174 0.02184 0.02205 0.02212 0.02227 Eigenvalues --- 0.02229 0.02237 0.02248 0.02264 0.02279 Eigenvalues --- 0.02304 0.02311 0.02344 0.02459 0.02485 Eigenvalues --- 0.02541 0.02800 0.02928 0.03482 0.03968 Eigenvalues --- 0.04956 0.04970 0.05285 0.05476 0.05603 Eigenvalues --- 0.05675 0.05894 0.06088 0.06618 0.06953 Eigenvalues --- 0.07513 0.08282 0.08336 0.09457 0.12362 Eigenvalues --- 0.13937 0.14476 0.15358 0.15915 0.15987 Eigenvalues --- 0.15994 0.15996 0.16000 0.16005 0.16013 Eigenvalues --- 0.16015 0.16057 0.16148 0.16736 0.16938 Eigenvalues --- 0.17889 0.19325 0.20849 0.21925 0.22171 Eigenvalues --- 0.22640 0.22833 0.23279 0.23796 0.24094 Eigenvalues --- 0.24264 0.24645 0.24805 0.24937 0.24991 Eigenvalues --- 0.25187 0.25832 0.26247 0.26899 0.27916 Eigenvalues --- 0.28104 0.28944 0.29635 0.31344 0.31618 Eigenvalues --- 0.32278 0.32782 0.34118 0.34563 0.34639 Eigenvalues --- 0.34753 0.34824 0.34962 0.35031 0.35291 Eigenvalues --- 0.35485 0.35512 0.35542 0.35622 0.35698 Eigenvalues --- 0.35738 0.35803 0.35876 0.36035 0.36168 Eigenvalues --- 0.36439 0.40039 0.42141 0.42725 0.42865 Eigenvalues --- 0.43164 0.44205 0.45183 0.45848 0.46598 Eigenvalues --- 0.46878 0.47172 0.47693 0.48122 0.48448 Eigenvalues --- 0.48857 0.49655 0.50178 0.51100 0.52151 Eigenvalues --- 0.52981 0.53480 0.55586 0.56439 0.61735 Eigenvalues --- 0.63611 0.67638 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.47061321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49951 0.50049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -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 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.576618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756061 2.566263 2 9 0 -3.543384 -1.064389 1.751920 3 9 0 -7.013217 -1.084967 -1.384348 4 8 0 -0.862906 0.247608 -1.285230 5 7 0 -2.102861 2.038671 0.692631 6 7 0 1.537948 -1.033562 0.245862 7 7 0 -1.813322 2.731630 -0.432868 8 7 0 -3.461664 3.752071 0.709144 9 7 0 8.616645 1.011342 -1.643864 10 6 0 -1.550181 -0.226186 -0.152432 11 6 0 -0.892479 -1.580430 0.255438 12 6 0 -1.404839 0.801802 0.992784 13 6 0 -3.031914 -0.458061 -0.478803 14 6 0 -0.804409 -2.536400 -0.938012 15 6 0 0.471520 -1.408346 0.874417 16 6 0 -3.957969 -0.864481 0.476861 17 6 0 -3.518058 -0.274833 -1.772118 18 6 0 2.642583 -0.990287 1.071787 19 6 0 -5.295656 -1.082356 0.208404 20 6 0 -4.853719 -0.481095 -2.094470 21 6 0 -3.089146 2.662021 1.353786 22 6 0 2.397834 -1.348102 2.366196 23 6 0 -5.720263 -0.881229 -1.093542 24 6 0 3.937128 -0.570121 0.504538 25 6 0 -2.655607 3.746363 -0.377882 26 6 0 5.120665 -0.636204 1.247374 27 6 0 3.989593 -0.091571 -0.808294 28 6 0 6.324536 -0.230091 0.700034 29 6 0 5.189447 0.316183 -1.365555 30 6 0 6.364496 0.249923 -0.612533 31 6 0 7.610703 0.671254 -1.184024 32 1 0 -1.541915 -2.019588 1.017018 33 1 0 -0.345652 1.026701 1.126241 34 1 0 -1.811773 0.414556 1.925206 35 1 0 -0.142167 -2.124440 -1.698778 36 1 0 -1.790170 -2.697950 -1.378305 37 1 0 -0.409418 -3.502339 -0.615967 38 1 0 -1.040492 1.204229 -1.362699 39 1 0 -2.815919 0.030279 -2.537550 40 1 0 -5.977902 -1.396747 0.987567 41 1 0 -5.224075 -0.337074 -3.102017 42 1 0 -3.493210 2.294112 2.286066 43 1 0 3.083717 -1.388988 3.198409 44 1 0 -2.683379 4.505143 -1.146709 45 1 0 5.108744 -1.015493 2.262775 46 1 0 3.072995 -0.043851 -1.382726 47 1 0 7.237126 -0.285534 1.282066 48 1 0 5.221882 0.687710 -2.383281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628547 4.258001 6.293799 0.000000 5 N 5.099218 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299914 8.705323 3.122457 4.784737 7 N 5.971792 4.709159 6.520019 2.792880 1.353061 8 N 7.173331 4.928727 6.355563 4.797117 2.186860 9 N 9.348713 12.794777 15.771952 9.517027 11.019185 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691360 2.938083 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451995 17 C 6.257886 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223685 9.963737 4.401860 5.642481 19 C 6.516368 2.335213 2.342410 4.863025 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972013 3.775046 6.077469 4.213068 1.341063 22 C 1.717333 5.979623 10.134283 5.148944 5.875994 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599889 11.123984 5.187704 6.581994 25 C 7.105376 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689284 12.424108 6.557311 7.722825 27 C 4.970609 8.015411 11.062573 4.887664 6.626365 28 C 6.081071 9.958833 13.526682 7.471866 8.727448 29 C 6.287752 9.374804 12.282858 6.053274 7.770511 30 C 6.763470 10.270547 13.466285 7.258641 8.752097 31 C 8.193881 11.663870 14.730359 8.484796 9.987241 32 H 2.772095 2.336314 6.047745 3.301753 4.109665 33 H 3.316589 3.871643 7.430924 2.586451 2.073617 34 H 3.412150 2.283809 6.344820 3.351883 2.059544 35 H 4.371213 4.959768 6.956343 2.513384 5.186005 36 H 4.780915 3.942155 5.466441 3.089465 5.179009 37 H 3.808037 4.623011 7.074197 3.836100 5.939946 38 H 5.232234 4.594774 6.396432 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606734 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760500 5.457609 42 H 5.866591 3.401083 6.105782 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193326 6.702862 44 H 8.044875 6.337299 7.074837 4.632485 3.131080 45 H 4.439776 8.667334 12.658921 7.060055 7.987523 46 H 4.895008 7.392156 10.139803 3.947882 5.952604 47 H 6.782489 10.818815 14.519681 8.513858 9.642859 48 H 7.109291 9.848839 12.403141 6.198714 8.058424 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640025 12.606895 0.000000 10 C 3.216681 2.982711 4.496956 10.349889 0.000000 11 C 2.491210 4.462688 5.936508 10.037334 1.559778 12 C 3.547738 2.433840 3.607640 10.364650 1.545770 13 C 4.662615 3.414851 4.395579 11.798536 1.534867 14 C 3.024354 5.387506 7.022748 10.091629 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284756 4.648959 12.889419 2.569216 17 C 5.496463 3.706553 4.730306 12.203349 2.549174 18 C 1.379944 5.997645 7.738430 6.860809 4.434167 19 C 6.833880 5.204265 5.194801 14.190370 3.858991 20 C 6.829040 4.725097 5.264767 13.560278 3.840554 21 C 6.024519 2.196521 1.320054 12.195745 3.602617 22 C 2.309579 6.497138 7.943003 7.766671 4.815496 23 C 7.382332 5.362222 5.460624 14.471752 4.324852 24 C 2.457185 6.696863 8.571192 5.386514 5.537189 25 C 6.389260 1.319905 1.353287 11.668193 4.129642 26 C 3.741228 7.889595 9.654171 4.826546 6.828453 27 C 2.830045 6.464150 8.520413 4.829514 5.580087 28 C 4.874758 8.733841 10.565386 3.505536 7.920725 29 C 4.213303 7.466128 9.536845 3.508047 6.869382 30 C 5.067518 8.547974 10.515003 2.591444 7.942322 31 C 6.467559 9.675827 11.647868 1.157166 9.262363 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927063 2.737090 4.160666 9.380645 2.157689 34 H 4.017197 3.305957 3.916625 11.038403 2.189878 35 H 2.791850 5.289301 7.165928 9.303383 2.824368 36 H 4.060108 5.511328 6.982414 11.051298 2.769472 37 H 3.260344 6.392718 7.981139 10.143949 3.499911 38 H 3.774060 1.948026 4.079964 9.663155 1.941808 39 H 5.275917 3.568219 4.980938 11.509331 2.712315 40 H 7.561086 6.033644 5.737534 15.024118 4.719589 41 H 7.577489 5.307970 5.861071 13.982488 4.712732 42 H 6.367762 3.225841 2.147864 12.796032 4.009182 43 H 3.351606 7.358442 8.687286 7.734500 5.835517 44 H 7.101838 2.100456 2.148729 11.838259 4.965703 45 H 4.101079 8.320002 9.929518 5.628078 7.127238 46 H 2.447079 5.699265 7.841346 5.649220 4.787549 47 H 5.840710 9.693033 11.449655 3.485115 8.903824 48 H 4.842163 7.581281 9.713772 3.489397 7.188375 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427127 5.906566 4.279196 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579156 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536891 7.038968 5.331921 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167122 6.686919 8.335225 6.594935 4.727563 27 C 5.213717 5.756900 7.038782 5.382980 4.116096 28 C 7.355704 7.803444 9.433175 7.669688 5.972980 29 C 6.573779 7.020127 8.305213 6.651792 5.500028 30 C 7.534404 7.952620 9.423993 7.698229 6.299844 31 C 8.913261 9.275534 10.725576 9.009089 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605358 43 H 4.950541 5.459989 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000550 45 H 6.353206 6.880567 8.607979 6.893735 4.856513 46 H 4.557372 5.138986 6.185351 4.630857 3.704620 47 H 8.295854 8.714903 10.420346 8.640685 6.870248 48 H 7.035105 7.438028 8.547806 6.985691 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310493 6.802323 4.494546 4.988323 22 C 6.648286 7.298995 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251723 9.167429 25 C 4.866889 4.342549 7.253152 5.534448 5.064561 26 C 9.114132 9.158355 2.509402 10.477512 10.520472 27 C 8.087815 7.571484 2.481297 9.393145 8.944839 28 C 10.304473 10.148408 3.777946 11.661771 11.525001 29 C 9.405513 8.737004 3.759523 10.694421 10.101097 30 C 10.439442 9.964180 4.269390 11.764695 11.339262 31 C 11.787756 11.184375 5.703650 13.099164 12.550643 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605656 5.458304 5.741873 34 H 2.887871 4.129997 4.747968 4.162402 5.119905 35 H 4.569600 3.850074 4.088664 5.593007 5.005585 36 H 3.391549 3.002030 5.344938 4.173274 3.848723 37 H 4.554644 4.627864 4.298095 5.514637 5.573661 38 H 4.021842 2.914375 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669596 4.803015 7.064680 4.355001 5.361144 43 H 7.567514 8.338520 2.208185 8.902137 9.583409 44 H 5.752688 4.892443 7.967895 6.315099 5.520073 45 H 9.242164 9.552521 2.738802 10.605491 10.886774 46 H 7.318877 6.606585 2.665639 8.581638 7.970606 47 H 11.238936 11.180436 4.653034 12.603900 12.554990 48 H 9.739578 8.813998 4.626657 10.975818 10.147278 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046465 8.836925 0.000000 24 C 7.780520 2.537805 9.793663 0.000000 25 C 2.088642 7.682499 5.596328 7.929367 0.000000 26 C 8.848198 3.028592 11.093496 1.398904 9.072969 27 C 7.897177 3.766955 9.746088 1.398316 7.685941 28 C 9.869605 4.409652 12.195001 2.419412 9.880134 29 C 9.024016 4.948627 10.978595 2.418901 8.618962 30 C 9.952687 5.211614 12.147109 2.795073 9.676901 31 C 11.175437 6.622376 13.421364 4.229350 10.747245 32 H 4.942145 4.218150 4.817563 5.690650 6.035913 33 H 3.202001 3.834565 6.119974 4.612869 3.872317 34 H 2.647508 4.585000 5.105702 6.003146 4.137294 35 H 6.396330 4.855752 5.746915 4.889904 6.521386 36 H 6.154750 5.777781 4.339031 6.393332 6.578677 37 H 7.004298 4.627601 5.941664 5.361519 7.592478 38 H 3.701545 5.678128 5.130481 5.604605 3.168739 39 H 4.705657 7.289024 3.369156 7.430910 4.301063 40 H 4.995259 8.488576 2.159434 9.961146 6.273250 41 H 5.779850 9.434884 2.139224 9.848309 5.540072 42 H 1.080634 6.926510 5.144348 8.160122 3.147575 43 H 7.610358 1.079206 9.807585 2.942073 8.491262 44 H 3.132766 8.509977 6.183728 8.503884 1.080562 45 H 9.030824 2.733196 11.338002 2.159269 9.483327 46 H 7.265138 4.026329 8.837772 2.141366 6.942069 47 H 10.738953 5.071798 13.186823 3.402283 10.811003 48 H 9.323989 5.888745 11.129040 3.401798 8.685150 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714941 4.877224 6.800925 6.111563 6.975156 34 H 7.044307 6.433043 8.253250 7.736657 8.562628 35 H 6.212251 4.690092 7.152699 5.873141 7.011005 36 H 7.674935 6.365830 8.732598 7.602645 8.704880 37 H 6.501429 5.569706 7.601684 6.818378 7.743732 38 H 6.939707 5.223813 7.781759 6.292914 7.503819 39 H 8.818119 7.022832 9.700395 8.095752 9.382641 40 H 11.127628 10.211736 12.360976 11.540406 12.554147 41 H 11.225878 9.498059 12.158843 10.577499 11.867480 42 H 9.157755 8.441498 10.260371 9.624711 10.476399 43 H 2.919311 4.307849 4.252978 5.307680 5.288933 44 H 9.647186 8.110047 10.342893 8.920576 10.012806 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274576 0.000000 34 H 9.925536 2.612027 1.778364 0.000000 35 H 8.257594 3.057096 4.236960 4.729414 0.000000 36 H 9.988278 2.501875 4.715126 4.538871 1.774128 37 H 9.058912 2.479463 4.852994 4.875062 1.772712 38 H 8.669438 4.038252 2.590202 3.468253 3.464098 39 H 10.533628 4.296509 4.529729 4.590443 3.534870 40 H 13.915552 4.479596 6.133071 4.638600 6.465430 41 H 13.016411 5.775432 6.598262 6.122232 5.566826 42 H 11.746151 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678675 5.370256 5.910132 44 H 10.984909 6.968269 4.767686 5.189341 7.121370 45 H 4.580976 6.840423 5.934029 7.074783 6.670513 46 H 4.598005 5.564144 4.373574 5.917222 3.842657 47 H 2.671442 8.952584 7.697062 9.098700 8.168291 48 H 2.673004 8.039928 6.590076 8.252878 6.095060 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686482 2.431167 0.000000 40 H 4.982728 6.165456 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371307 4.634893 43 H 6.812816 5.587280 6.673648 8.349925 9.327423 44 H 7.261957 8.341005 3.693476 4.687901 7.088111 45 H 7.980172 6.702363 7.475583 9.324004 11.166254 46 H 5.540274 4.967520 4.298707 6.001536 9.453431 47 H 9.715421 8.509994 8.816640 10.758853 13.264934 48 H 7.851213 7.238193 6.365981 8.066118 11.880351 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807361 4.162743 9.320957 0.000000 45 H 11.662264 9.216705 2.261779 10.139980 0.000000 46 H 8.478403 7.876621 4.774547 7.340633 4.286961 47 H 13.210011 11.081638 4.705400 11.281221 2.454514 48 H 10.520684 10.016794 6.327692 8.865386 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423380768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2335 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000298 -0.000001335 -0.000000967 2 9 0.000000194 -0.000001147 -0.000000202 3 9 -0.000000066 0.000000390 0.000000006 4 8 -0.000000108 0.000000636 0.000000266 5 7 -0.000000142 -0.000000471 0.000001407 6 7 0.000000077 -0.000000094 -0.000000689 7 7 -0.000000079 0.000000163 0.000001618 8 7 -0.000000127 -0.000000671 0.000002390 9 7 -0.000000077 0.000001335 -0.000000124 10 6 -0.000000037 -0.000000023 0.000000033 11 6 0.000000057 -0.000000171 -0.000000755 12 6 0.000000074 -0.000000654 0.000000595 13 6 -0.000000042 0.000000102 0.000000046 14 6 0.000000051 0.000000458 -0.000001277 15 6 0.000000123 -0.000000461 -0.000000717 16 6 0.000000061 -0.000000441 -0.000000228 17 6 -0.000000100 0.000000786 0.000000238 18 6 0.000000103 -0.000000457 -0.000000682 19 6 0.000000092 -0.000000392 -0.000000109 20 6 -0.000000148 0.000000889 0.000000164 21 6 -0.000000046 -0.000000872 0.000001738 22 6 0.000000227 -0.000001190 -0.000000819 23 6 -0.000000032 0.000000292 0.000000052 24 6 0.000000082 -0.000000078 -0.000000569 25 6 -0.000000265 0.000000102 0.000002307 26 6 0.000000214 -0.000000372 -0.000000674 27 6 -0.000000023 0.000000623 -0.000000401 28 6 0.000000056 0.000000050 -0.000000745 29 6 0.000000088 0.000000924 -0.000000101 30 6 0.000000053 0.000000677 -0.000000377 31 6 -0.000000545 0.000000884 0.000000002 32 1 0.000000192 -0.000000638 -0.000000932 33 1 0.000000049 -0.000000630 0.000000645 34 1 0.000000123 -0.000001144 0.000000414 35 1 -0.000000032 0.000000910 -0.000001093 36 1 0.000000036 0.000000652 -0.000001271 37 1 0.000000125 0.000000310 -0.000001825 38 1 -0.000000171 0.000000684 0.000000785 39 1 -0.000000209 0.000001238 0.000000286 40 1 0.000000144 -0.000000850 -0.000000249 41 1 -0.000000236 0.000001422 0.000000269 42 1 0.000000070 -0.000001416 0.000001527 43 1 0.000000318 -0.000001586 -0.000000949 44 1 -0.000000312 0.000000479 0.000002700 45 1 0.000000200 -0.000000919 -0.000000869 46 1 -0.000000123 0.000000834 -0.000000235 47 1 0.000000054 -0.000000290 -0.000000655 48 1 -0.000000243 0.000001465 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000092 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 20 97 DE= 3.96D-11 DEPred=-1.58D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00299 0.00334 0.00361 0.00567 Eigenvalues --- 0.00727 0.01011 0.01266 0.01536 0.01681 Eigenvalues --- 0.01850 0.01932 0.01976 0.02108 0.02121 Eigenvalues --- 0.02174 0.02180 0.02207 0.02216 0.02228 Eigenvalues --- 0.02229 0.02237 0.02251 0.02267 0.02280 Eigenvalues --- 0.02305 0.02311 0.02346 0.02469 0.02522 Eigenvalues --- 0.02562 0.02788 0.02948 0.03555 0.03988 Eigenvalues --- 0.04964 0.05029 0.05467 0.05564 0.05593 Eigenvalues --- 0.05667 0.05889 0.06163 0.06623 0.07049 Eigenvalues --- 0.07532 0.08334 0.08346 0.09449 0.12208 Eigenvalues --- 0.13491 0.14504 0.15328 0.15914 0.15991 Eigenvalues --- 0.15993 0.15996 0.16000 0.16004 0.16012 Eigenvalues --- 0.16016 0.16061 0.16161 0.16675 0.16909 Eigenvalues --- 0.18130 0.19594 0.20797 0.21923 0.21994 Eigenvalues --- 0.22639 0.22715 0.23324 0.23835 0.24022 Eigenvalues --- 0.24381 0.24541 0.24730 0.24882 0.25025 Eigenvalues --- 0.25210 0.25822 0.26287 0.26851 0.27710 Eigenvalues --- 0.28065 0.28977 0.29615 0.31390 0.31662 Eigenvalues --- 0.32302 0.32859 0.33983 0.34554 0.34651 Eigenvalues --- 0.34746 0.34853 0.34989 0.35087 0.35346 Eigenvalues --- 0.35494 0.35512 0.35566 0.35627 0.35694 Eigenvalues --- 0.35724 0.35800 0.35898 0.36037 0.36179 Eigenvalues --- 0.36579 0.39573 0.42059 0.42182 0.42918 Eigenvalues --- 0.43315 0.43638 0.45136 0.45837 0.46482 Eigenvalues --- 0.47071 0.47163 0.47622 0.48140 0.48443 Eigenvalues --- 0.49025 0.49489 0.50205 0.51060 0.52150 Eigenvalues --- 0.52805 0.53781 0.55861 0.56493 0.61741 Eigenvalues --- 0.63227 0.67695 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.04726911D-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: 0.35485 0.64515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 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0.00000 -3.14021 D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01479 D103 0.00561 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.797035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756055 2.566261 2 9 0 -3.543384 -1.064395 1.751916 3 9 0 -7.013215 -1.084969 -1.384354 4 8 0 -0.862906 0.247617 -1.285226 5 7 0 -2.102866 2.038670 0.692641 6 7 0 1.537949 -1.033561 0.245859 7 7 0 -1.813330 2.731634 -0.432856 8 7 0 -3.461673 3.752067 0.709161 9 7 0 8.616652 1.011323 -1.643870 10 6 0 -1.550182 -0.226183 -0.152431 11 6 0 -0.892477 -1.580427 0.255434 12 6 0 -1.404841 0.801802 0.992789 13 6 0 -3.031914 -0.458059 -0.478804 14 6 0 -0.804407 -2.536393 -0.938019 15 6 0 0.471521 -1.408343 0.874414 16 6 0 -3.957969 -0.864483 0.476857 17 6 0 -3.518057 -0.274827 -1.772119 18 6 0 2.642584 -0.990285 1.071786 19 6 0 -5.295655 -1.082360 0.208399 20 6 0 -4.853718 -0.481090 -2.094473 21 6 0 -3.089153 2.662015 1.353798 22 6 0 2.397833 -1.348097 2.366195 23 6 0 -5.720261 -0.881229 -1.093548 24 6 0 3.937130 -0.570121 0.504536 25 6 0 -2.655617 3.746364 -0.377866 26 6 0 5.120662 -0.636176 1.247384 27 6 0 3.989602 -0.091603 -0.808307 28 6 0 6.324533 -0.230067 0.700043 29 6 0 5.189456 0.316146 -1.365569 30 6 0 6.364500 0.249914 -0.612537 31 6 0 7.610708 0.671239 -1.184029 32 1 0 -1.541913 -2.019588 1.017013 33 1 0 -0.345655 1.026702 1.126247 34 1 0 -1.811775 0.414551 1.925210 35 1 0 -0.142165 -2.124429 -1.698784 36 1 0 -1.790167 -2.697942 -1.378313 37 1 0 -0.409414 -3.502332 -0.615977 38 1 0 -1.040496 1.204238 -1.362693 39 1 0 -2.815918 0.030289 -2.537549 40 1 0 -5.977901 -1.396754 0.987560 41 1 0 -5.224073 -0.337066 -3.102020 42 1 0 -3.493214 2.294103 2.286078 43 1 0 3.083716 -1.388985 3.198408 44 1 0 -2.683391 4.505147 -1.146690 45 1 0 5.108736 -1.015437 2.262795 46 1 0 3.073008 -0.043904 -1.382747 47 1 0 7.237120 -0.285488 1.282083 48 1 0 5.221897 0.687647 -2.383305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099211 3.581364 6.179203 2.942334 0.000000 6 N 2.557395 5.299916 8.705324 3.122458 4.784742 7 N 5.971787 4.709157 6.520016 2.792880 1.353061 8 N 7.173324 4.928724 6.355562 4.797117 2.186860 9 N 9.348713 12.794782 15.771954 9.517032 11.019201 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691353 2.938083 6.376878 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111512 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451994 17 C 6.257884 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223687 9.963737 4.401860 5.642483 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393016 4.105110 2.352099 4.136722 4.656649 21 C 5.972006 3.775044 6.077469 4.213068 1.341063 22 C 1.717333 5.979623 10.134283 5.148941 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599892 11.123985 5.187706 6.582000 25 C 7.105369 5.335495 6.583575 4.034644 2.089913 26 C 4.708383 8.689282 12.424107 6.557308 7.722817 27 C 4.970610 8.015419 11.062576 4.887674 6.626392 28 C 6.081071 9.958833 13.526681 7.471865 8.727445 29 C 6.287752 9.374813 12.282861 6.053284 7.770540 30 C 6.763470 10.270551 13.466287 7.258645 8.752110 31 C 8.193881 11.663875 14.730361 8.484801 9.987256 32 H 2.772095 2.336314 6.047745 3.301753 4.109665 33 H 3.316582 3.871643 7.430924 2.586450 2.073617 34 H 3.412143 2.283809 6.344821 3.351883 2.059544 35 H 4.371215 4.959768 6.956341 2.513384 5.186006 36 H 4.780917 3.942155 5.466439 3.089465 5.179008 37 H 3.808042 4.623010 7.074196 3.836100 5.939946 38 H 5.232231 4.594773 6.396430 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869905 40 H 6.911906 2.573242 2.606734 5.833754 5.187004 41 H 8.350652 5.187911 2.590514 4.760501 5.457609 42 H 5.866582 3.401081 6.105784 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193324 6.702859 44 H 8.044869 6.337296 7.074833 4.632486 3.131080 45 H 4.439775 8.667329 12.658920 7.060048 7.987501 46 H 4.895009 7.392169 10.139808 3.947900 5.952648 47 H 6.782488 10.818813 14.519680 8.513853 9.642847 48 H 7.109292 9.848851 12.403146 6.198728 8.058465 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936361 2.250005 0.000000 9 N 7.606619 10.640044 12.606918 0.000000 10 C 3.216683 2.982711 4.496955 10.349894 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547743 2.433840 3.607640 10.364661 1.545770 13 C 4.662617 3.414850 4.395578 11.798540 1.534867 14 C 3.024352 5.387506 7.022748 10.091623 2.551549 15 C 1.293372 4.906008 6.490544 8.862262 2.557185 16 C 5.503369 4.284754 4.648957 12.889423 2.569216 17 C 5.496464 3.706552 4.730306 12.203352 2.549174 18 C 1.379944 5.997649 7.738433 6.860809 4.434168 19 C 6.833881 5.204263 5.194798 14.190373 3.858991 20 C 6.829040 4.725095 5.264766 13.560280 3.840554 21 C 6.024523 2.196521 1.320054 12.195764 3.602617 22 C 2.309579 6.497137 7.943000 7.766671 4.815495 23 C 7.382333 5.362220 5.460623 14.471755 4.324852 24 C 2.457185 6.696871 8.571200 5.386514 5.537192 25 C 6.389266 1.319905 1.353287 11.668216 4.129641 26 C 3.741229 7.889588 9.654162 4.826546 6.828450 27 C 2.830044 6.464182 8.520446 4.829514 5.580097 28 C 4.874759 8.733839 10.565383 3.505536 7.920724 29 C 4.213302 7.466160 9.536881 3.508047 6.869392 30 C 5.067518 8.547989 10.515020 2.591444 7.942327 31 C 6.467559 9.675845 11.647888 1.157166 9.262368 32 H 3.324527 4.974927 6.090341 10.929920 2.141021 33 H 2.927068 2.737091 4.160666 9.380657 2.157689 34 H 4.017201 3.305957 3.916624 11.038413 2.189878 35 H 2.791848 5.289302 7.165929 9.303377 2.824369 36 H 4.060106 5.511327 6.982413 11.051292 2.769472 37 H 3.260340 6.392718 7.981139 10.143939 3.499911 38 H 3.774065 1.948027 4.079964 9.663166 1.941808 39 H 5.275917 3.568218 4.980939 11.509333 2.712315 40 H 7.561087 6.033641 5.737531 15.024122 4.719589 41 H 7.577489 5.307968 5.861071 13.982490 4.712732 42 H 6.367766 3.225841 2.147864 12.796049 4.009182 43 H 3.351606 7.358439 8.687282 7.734501 5.835515 44 H 7.101845 2.100456 2.148729 11.838284 4.965702 45 H 4.101082 8.319981 9.929491 5.628077 7.127232 46 H 2.447076 5.699315 7.841398 5.649219 4.787565 47 H 5.840712 9.693022 11.449640 3.485115 8.903820 48 H 4.842161 7.581329 9.713825 3.489397 7.188388 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839546 4.480426 17 C 3.565001 3.642736 1.393762 3.629642 4.919932 18 C 3.675779 4.427129 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803306 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579153 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189353 6.518350 24 C 4.940433 5.536896 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167124 6.686912 8.335223 6.594941 4.727564 27 C 5.213716 5.756921 7.038789 5.382967 4.116096 28 C 7.355705 7.803441 9.433174 7.669692 5.972980 29 C 6.573778 7.020148 8.305220 6.651779 5.500027 30 C 7.534404 7.952630 9.423997 7.698225 6.299844 31 C 8.913261 9.275544 10.725580 9.009083 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772056 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141136 5.074106 3.422019 5.636637 6.450425 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089138 2.874171 3.928328 6.399857 5.605357 43 H 4.950541 5.459986 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000550 45 H 6.353210 6.880550 8.607975 6.893749 4.856515 46 H 4.557369 5.139019 6.185363 4.630834 3.704619 47 H 8.295856 8.714894 10.420344 8.640693 6.870249 48 H 7.035103 7.438057 8.547816 6.985672 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310494 6.802325 4.494545 4.988324 22 C 6.648286 7.298994 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800652 1.474503 9.251724 9.167430 25 C 4.866886 4.342548 7.253156 5.534445 5.064559 26 C 9.114131 9.158353 2.509402 10.477511 10.520471 27 C 8.087822 7.571489 2.481297 9.393151 8.944843 28 C 10.304473 10.148408 3.777946 11.661771 11.525000 29 C 9.405520 8.737009 3.759524 10.694426 10.101100 30 C 10.439446 9.964182 4.269390 11.764697 11.339264 31 C 11.787760 11.184378 5.703650 13.099167 12.550645 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887872 4.129998 4.747969 4.162403 5.119906 35 H 4.569600 3.850073 4.088663 5.593006 5.005583 36 H 3.391548 3.002029 5.344938 4.173273 3.848722 37 H 4.554644 4.627863 4.298094 5.514636 5.573660 38 H 4.021841 2.914373 4.930283 5.079689 4.232788 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669596 4.803017 7.064682 4.355002 5.361146 43 H 7.567514 8.338518 2.208185 8.902136 9.583408 44 H 5.752685 4.892441 7.967900 6.315095 5.520070 45 H 9.242159 9.552518 2.738803 10.605488 10.886772 46 H 7.318887 6.606593 2.665639 8.581646 7.970612 47 H 11.238934 11.180434 4.653034 12.603898 12.554989 48 H 9.739588 8.814006 4.626657 10.975826 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046465 8.836925 0.000000 24 C 7.780527 2.537805 9.793664 0.000000 25 C 2.088642 7.682497 5.596326 7.929376 0.000000 26 C 8.848189 3.028591 11.093495 1.398905 9.072961 27 C 7.897207 3.766957 9.746092 1.398316 7.685975 28 C 9.869601 4.409652 12.195001 2.419412 9.880132 29 C 9.024047 4.948628 10.978599 2.418901 8.618999 30 C 9.952701 5.211614 12.147111 2.795073 9.676919 31 C 11.175454 6.622376 13.421367 4.229350 10.747266 32 H 4.942144 4.218151 4.817563 5.690650 6.035912 33 H 3.202001 3.834562 6.119974 4.612875 3.872318 34 H 2.647508 4.584997 5.105703 6.003150 4.137294 35 H 6.396331 4.855753 5.746914 4.889901 6.521387 36 H 6.154749 5.777782 4.339030 6.393331 6.578677 37 H 7.004298 4.627604 5.941662 5.361516 7.592478 38 H 3.701545 5.678127 5.130479 5.604610 3.168739 39 H 4.705659 7.289023 3.369156 7.430911 4.301063 40 H 4.995259 8.488576 2.159434 9.961149 6.273247 41 H 5.779852 9.434882 2.139224 9.848309 5.540071 42 H 1.080634 6.926505 5.144350 8.160128 3.147575 43 H 7.610354 1.079206 9.807584 2.942074 8.491259 44 H 3.132766 8.509975 6.183725 8.503893 1.080562 45 H 9.030798 2.733194 11.337999 2.159269 9.483303 46 H 7.265184 4.026331 8.837778 2.141366 6.942122 47 H 10.738939 5.071798 13.186821 3.402283 10.810990 48 H 9.324034 5.888746 11.129046 3.401798 8.685204 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385549 33 H 5.714933 4.877249 6.800921 6.111587 6.975167 34 H 7.044300 6.433062 8.253247 7.736676 8.562636 35 H 6.212258 4.690077 7.152703 5.873127 7.011000 36 H 7.674941 6.365818 8.732602 7.602633 8.704876 37 H 6.501438 5.569685 7.601689 6.818358 7.743724 38 H 6.939704 5.223833 7.781759 6.292934 7.503828 39 H 8.818117 7.022837 9.700394 8.095757 9.382643 40 H 11.127628 10.211742 12.360976 11.540412 12.554151 41 H 11.225877 9.498061 12.158842 10.577502 11.867480 42 H 9.157744 8.441525 10.260366 9.624739 10.476412 43 H 2.919309 4.307852 4.252977 5.307683 5.288935 44 H 9.647178 8.110084 10.342891 8.920615 10.012826 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274576 0.000000 34 H 9.925545 2.612027 1.778364 0.000000 35 H 8.257589 3.057096 4.236961 4.729414 0.000000 36 H 9.988272 2.501875 4.715126 4.538871 1.774128 37 H 9.058903 2.479463 4.852994 4.875061 1.772712 38 H 8.669449 4.038251 2.590202 3.468254 3.464099 39 H 10.533630 4.296509 4.529729 4.590444 3.534868 40 H 13.915556 4.479596 6.133072 4.638601 6.465429 41 H 13.016412 5.775431 6.598262 6.122234 5.566824 42 H 11.746166 4.901636 3.585895 2.547582 6.828769 43 H 6.629022 5.152920 4.678672 5.370252 5.910133 44 H 10.984932 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840426 5.934009 7.074766 6.670527 46 H 4.598004 5.564141 4.373614 5.917251 3.842629 47 H 2.671442 8.952585 7.697051 9.098690 8.168299 48 H 2.673004 8.039926 6.590110 8.252904 6.095039 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807042 0.000000 39 H 3.136756 4.686482 2.431166 0.000000 40 H 4.982726 6.165455 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785728 2.500557 4.291370 42 H 6.422511 7.178468 4.529588 5.371309 4.634894 43 H 6.812817 5.587282 6.673647 8.349923 9.327423 44 H 7.261956 8.341004 3.693476 4.687901 7.088107 45 H 7.980185 6.702384 7.475572 9.324001 11.166251 46 H 5.540253 4.967486 4.298741 6.001543 9.453439 47 H 9.715429 8.510006 8.816634 10.758851 13.264933 48 H 7.851195 7.238165 6.366009 8.066125 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479565 7.592989 0.000000 44 H 5.807358 4.162743 9.320955 0.000000 45 H 11.662263 9.216678 2.261773 10.139955 0.000000 46 H 8.478407 7.876663 4.774550 7.340689 4.286962 47 H 13.210009 11.081623 4.705398 11.281208 2.454514 48 H 10.520688 10.016835 6.327695 8.865444 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421684027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000251 -0.000001362 -0.000000992 2 9 0.000000185 -0.000001131 -0.000000247 3 9 -0.000000088 0.000000393 0.000000003 4 8 -0.000000146 0.000000621 0.000000230 5 7 -0.000000143 -0.000000435 0.000001267 6 7 0.000000041 -0.000000104 -0.000000583 7 7 -0.000000145 0.000000133 0.000001707 8 7 -0.000000117 -0.000000546 0.000002367 9 7 -0.000000224 0.000001301 -0.000000056 10 6 0.000000028 -0.000000020 0.000000112 11 6 0.000000121 -0.000000153 -0.000000742 12 6 0.000000076 -0.000000593 0.000000548 13 6 -0.000000018 0.000000103 0.000000005 14 6 0.000000046 0.000000461 -0.000001273 15 6 0.000000142 -0.000000440 -0.000000769 16 6 0.000000130 -0.000000468 -0.000000052 17 6 -0.000000146 0.000000796 0.000000149 18 6 0.000000162 -0.000000440 -0.000000696 19 6 -0.000000040 -0.000000388 -0.000000198 20 6 -0.000000165 0.000000879 0.000000175 21 6 0.000000022 -0.000000942 0.000001745 22 6 0.000000261 -0.000001179 -0.000000871 23 6 0.000000031 0.000000304 0.000000072 24 6 0.000000057 -0.000000090 -0.000000578 25 6 -0.000000212 -0.000000018 0.000002304 26 6 0.000000127 -0.000000442 -0.000000735 27 6 -0.000000076 0.000000653 -0.000000290 28 6 0.000000024 -0.000000083 -0.000000599 29 6 -0.000000119 0.000000995 -0.000000153 30 6 -0.000000047 0.000000650 -0.000000312 31 6 -0.000000073 0.000001038 -0.000000220 32 1 0.000000184 -0.000000654 -0.000000914 33 1 0.000000030 -0.000000637 0.000000651 34 1 0.000000101 -0.000001158 0.000000420 35 1 -0.000000033 0.000000909 -0.000001088 36 1 0.000000020 0.000000645 -0.000001283 37 1 0.000000129 0.000000297 -0.000001830 38 1 -0.000000138 0.000000710 0.000000784 39 1 -0.000000196 0.000001230 0.000000295 40 1 0.000000162 -0.000000843 -0.000000234 41 1 -0.000000225 0.000001417 0.000000286 42 1 0.000000023 -0.000001417 0.000001585 43 1 0.000000329 -0.000001586 -0.000000943 44 1 -0.000000329 0.000000494 0.000002706 45 1 0.000000222 -0.000001006 -0.000000882 46 1 -0.000000114 0.000000902 -0.000000219 47 1 0.000000116 -0.000000355 -0.000000667 48 1 -0.000000228 0.000001558 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 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 20 98 DE= -5.32D-11 DEPred=-3.80D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00203 0.00298 0.00339 0.00559 Eigenvalues --- 0.00586 0.00996 0.01182 0.01530 0.01641 Eigenvalues --- 0.01846 0.01861 0.01990 0.02109 0.02122 Eigenvalues --- 0.02174 0.02181 0.02207 0.02213 0.02227 Eigenvalues --- 0.02229 0.02237 0.02248 0.02265 0.02279 Eigenvalues --- 0.02304 0.02311 0.02346 0.02471 0.02498 Eigenvalues --- 0.02546 0.02790 0.02931 0.03496 0.03972 Eigenvalues --- 0.04956 0.04983 0.05366 0.05476 0.05602 Eigenvalues --- 0.05669 0.05895 0.06119 0.06652 0.06948 Eigenvalues --- 0.07526 0.08307 0.08341 0.09456 0.12289 Eigenvalues --- 0.13841 0.14454 0.15570 0.15851 0.15993 Eigenvalues --- 0.15994 0.15997 0.16000 0.16003 0.16010 Eigenvalues --- 0.16017 0.16059 0.16147 0.16718 0.16922 Eigenvalues --- 0.17951 0.19330 0.20986 0.21948 0.22213 Eigenvalues --- 0.22694 0.22815 0.23420 0.23814 0.24059 Eigenvalues --- 0.24303 0.24658 0.24729 0.24954 0.25043 Eigenvalues --- 0.25192 0.25827 0.26243 0.26920 0.27907 Eigenvalues --- 0.28249 0.28920 0.29623 0.31387 0.31621 Eigenvalues --- 0.32317 0.32816 0.34150 0.34553 0.34642 Eigenvalues --- 0.34756 0.34842 0.34984 0.35046 0.35377 Eigenvalues --- 0.35473 0.35510 0.35532 0.35621 0.35699 Eigenvalues --- 0.35752 0.35802 0.35881 0.36042 0.36157 Eigenvalues --- 0.36550 0.39978 0.42149 0.42769 0.42979 Eigenvalues --- 0.43133 0.44272 0.45240 0.45855 0.46515 Eigenvalues --- 0.46886 0.47165 0.47632 0.48107 0.48482 Eigenvalues --- 0.48912 0.49781 0.50189 0.51227 0.52099 Eigenvalues --- 0.52908 0.53555 0.55605 0.56455 0.61702 Eigenvalues --- 0.63382 0.67748 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.00884264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83605 0.16395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 -0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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=-1.543710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756050 2.566263 2 9 0 -3.543385 -1.064397 1.751916 3 9 0 -7.013214 -1.084970 -1.384357 4 8 0 -0.862906 0.247618 -1.285224 5 7 0 -2.102869 2.038670 0.692641 6 7 0 1.537950 -1.033560 0.245860 7 7 0 -1.813329 2.731635 -0.432854 8 7 0 -3.461678 3.752065 0.709158 9 7 0 8.616653 1.011318 -1.643873 10 6 0 -1.550182 -0.226182 -0.152430 11 6 0 -0.892477 -1.580425 0.255436 12 6 0 -1.404844 0.801803 0.992791 13 6 0 -3.031914 -0.458059 -0.478803 14 6 0 -0.804405 -2.536392 -0.938017 15 6 0 0.471522 -1.408341 0.874416 16 6 0 -3.957969 -0.864484 0.476857 17 6 0 -3.518056 -0.274826 -1.772119 18 6 0 2.642585 -0.990283 1.071787 19 6 0 -5.295655 -1.082362 0.208397 20 6 0 -4.853716 -0.481090 -2.094474 21 6 0 -3.089158 2.662014 1.353796 22 6 0 2.397834 -1.348092 2.366196 23 6 0 -5.720260 -0.881230 -1.093549 24 6 0 3.937131 -0.570121 0.504536 25 6 0 -2.655618 3.746364 -0.377866 26 6 0 5.120664 -0.636181 1.247381 27 6 0 3.989601 -0.091599 -0.808306 28 6 0 6.324535 -0.230073 0.700039 29 6 0 5.189456 0.316149 -1.365568 30 6 0 6.364501 0.249911 -0.612538 31 6 0 7.610709 0.671235 -1.184032 32 1 0 -1.541912 -2.019587 1.017015 33 1 0 -0.345658 1.026703 1.126251 34 1 0 -1.811779 0.414552 1.925211 35 1 0 -0.142165 -2.124427 -1.698782 36 1 0 -1.790166 -2.697943 -1.378311 37 1 0 -0.409411 -3.502330 -0.615975 38 1 0 -1.040494 1.204239 -1.362691 39 1 0 -2.815917 0.030290 -2.537548 40 1 0 -5.977901 -1.396757 0.987558 41 1 0 -5.224071 -0.337066 -3.102021 42 1 0 -3.493222 2.294100 2.286074 43 1 0 3.083717 -1.388978 3.198409 44 1 0 -2.683391 4.505148 -1.146690 45 1 0 5.108739 -1.015446 2.262791 46 1 0 3.073007 -0.043896 -1.382744 47 1 0 7.237122 -0.285498 1.282078 48 1 0 5.221896 0.687653 -2.383303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099210 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784744 7 N 5.971784 4.709159 6.520018 2.792881 1.353061 8 N 7.173324 4.928726 6.355559 4.797116 2.186860 9 N 9.348713 12.794784 15.771953 9.517032 11.019206 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691352 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111511 6.391803 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030996 4.306091 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223688 9.963737 4.401859 5.642485 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393016 4.105110 2.352099 4.136722 4.656647 21 C 5.972006 3.775045 6.077466 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148940 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123985 5.187706 6.582004 25 C 7.105367 5.335497 6.583575 4.034643 2.089913 26 C 4.708383 8.689285 12.424108 6.557309 7.722823 27 C 4.970610 8.015420 11.062575 4.887673 6.626393 28 C 6.081072 9.958835 13.526682 7.471865 8.727451 29 C 6.287752 9.374814 12.282860 6.053283 7.770541 30 C 6.763471 10.270553 13.466287 7.258645 8.752114 31 C 8.193881 11.663877 14.730360 8.484801 9.987261 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586451 2.073617 34 H 3.412144 2.283809 6.344820 3.351883 2.059544 35 H 4.371216 4.959767 6.956339 2.513384 5.186005 36 H 4.780918 3.942153 5.466438 3.089466 5.179008 37 H 3.808043 4.623010 7.074196 3.836100 5.939946 38 H 5.232228 4.594774 6.396431 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330193 3.869903 40 H 6.911907 2.573242 2.606735 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866584 3.401081 6.105778 4.884754 2.130107 43 H 2.453444 6.790889 11.092438 6.193323 6.702859 44 H 8.044867 6.337298 7.074834 4.632485 3.131079 45 H 4.439776 8.667332 12.658921 7.060048 7.987508 46 H 4.895009 7.392169 10.139807 3.947898 5.952646 47 H 6.782488 10.818816 14.519681 8.513854 9.642854 48 H 7.109292 9.848851 12.403145 6.198727 8.058465 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640046 12.606923 0.000000 10 C 3.216684 2.982712 4.496955 10.349896 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364665 1.545770 13 C 4.662617 3.414851 4.395577 11.798541 1.534867 14 C 3.024351 5.387507 7.022747 10.091621 2.551549 15 C 1.293372 4.906007 6.490544 8.862262 2.557185 16 C 5.503369 4.284756 4.648957 12.889424 2.569216 17 C 5.496464 3.706553 4.730303 12.203351 2.549174 18 C 1.379944 5.997649 7.738436 6.860809 4.434168 19 C 6.833882 5.204265 5.194798 14.190374 3.858991 20 C 6.829040 4.725097 5.264763 13.560279 3.840554 21 C 6.024526 2.196521 1.320054 12.195771 3.602616 22 C 2.309579 6.497135 7.943001 7.766671 4.815495 23 C 7.382333 5.362222 5.460621 14.471754 4.324852 24 C 2.457185 6.696871 8.571203 5.386514 5.537192 25 C 6.389267 1.319905 1.353287 11.668220 4.129641 26 C 3.741229 7.889591 9.654169 4.826546 6.828452 27 C 2.830044 6.464180 8.520447 4.829514 5.580097 28 C 4.874758 8.733843 10.565390 3.505536 7.920725 29 C 4.213302 7.466159 9.536882 3.508047 6.869392 30 C 5.067518 8.547991 10.515025 2.591444 7.942328 31 C 6.467559 9.675847 11.647894 1.157166 9.262369 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927072 2.737090 4.160666 9.380663 2.157689 34 H 4.017204 3.305957 3.916624 11.038418 2.189878 35 H 2.791848 5.289302 7.165927 9.303376 2.824368 36 H 4.060106 5.511329 6.982412 11.051290 2.769472 37 H 3.260338 6.392718 7.981138 10.143935 3.499911 38 H 3.774064 1.948027 4.079964 9.663166 1.941808 39 H 5.275917 3.568218 4.980935 11.509332 2.712315 40 H 7.561088 6.033644 5.737531 15.024123 4.719589 41 H 7.577489 5.307969 5.861067 13.982488 4.712732 42 H 6.367770 3.225841 2.147864 12.796058 4.009181 43 H 3.351606 7.358437 8.687283 7.734501 5.835515 44 H 7.101845 2.100456 2.148729 11.838286 4.965702 45 H 4.101082 8.319985 9.929501 5.628077 7.127233 46 H 2.447077 5.699311 7.841395 5.649219 4.787564 47 H 5.840711 9.693027 11.449650 3.485115 8.903822 48 H 4.842162 7.581326 9.713824 3.489397 7.188388 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480427 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675780 4.427131 5.906567 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429184 22 C 3.916048 4.579154 6.194219 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518350 24 C 4.940433 5.536900 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222436 6.573719 6.157776 26 C 6.167123 6.686917 8.335224 6.594938 4.727564 27 C 5.213716 5.756922 7.038788 5.382967 4.116096 28 C 7.355704 7.803446 9.433175 7.669689 5.972980 29 C 6.573778 7.020150 8.305220 6.651779 5.500027 30 C 7.534404 7.952634 9.423997 7.698223 6.299844 31 C 8.913260 9.275548 10.725581 9.009081 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833631 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740573 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390120 7.028474 42 H 5.089137 2.874171 3.928325 6.399856 5.605359 43 H 4.950541 5.459986 7.196488 5.791725 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353209 6.880556 8.607976 6.893745 4.856515 46 H 4.557369 5.139019 6.185361 4.630836 3.704619 47 H 8.295855 8.714900 10.420345 8.640690 6.870249 48 H 7.035103 7.438058 8.547815 6.985673 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310490 6.802329 4.494543 4.988320 22 C 6.648287 7.298994 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866888 4.342547 7.253156 5.534447 5.064558 26 C 9.114132 9.158354 2.509402 10.477512 10.520471 27 C 8.087822 7.571488 2.481297 9.393151 8.944842 28 C 10.304474 10.148408 3.777946 11.661772 11.525000 29 C 9.405520 8.737008 3.759524 10.694426 10.101099 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787761 11.184377 5.703650 13.099168 12.550644 32 H 2.731916 3.837786 4.309580 3.952574 4.797539 33 H 4.128813 4.489837 3.605661 5.458304 5.741873 34 H 2.887871 4.129997 4.747973 4.162403 5.119905 35 H 4.569598 3.850071 4.088663 5.593004 5.005582 36 H 3.391546 3.002030 5.344938 4.173272 3.848723 37 H 4.554643 4.627864 4.298093 5.514636 5.573661 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669593 4.803013 7.064687 4.354997 5.361141 43 H 7.567515 8.338518 2.208185 8.902138 9.583408 44 H 5.752687 4.892441 7.967899 6.315097 5.520071 45 H 9.242162 9.552518 2.738803 10.605490 10.886772 46 H 7.318887 6.606591 2.665639 8.581645 7.970610 47 H 11.238936 11.180434 4.653034 12.603900 12.554989 48 H 9.739587 8.814004 4.626657 10.975825 10.147282 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780532 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596326 7.929377 0.000000 26 C 8.848197 3.028592 11.093495 1.398905 9.072965 27 C 7.897209 3.766956 9.746091 1.398316 7.685974 28 C 9.869609 4.409652 12.195002 2.419412 9.880137 29 C 9.024050 4.948628 10.978598 2.418901 8.618998 30 C 9.952707 5.211614 12.147111 2.795073 9.676921 31 C 11.175461 6.622376 13.421366 4.229350 10.747269 32 H 4.942144 4.218151 4.817565 5.690650 6.035912 33 H 3.202001 3.834562 6.119973 4.612879 3.872318 34 H 2.647508 4.585000 5.105702 6.003154 4.137294 35 H 6.396329 4.855753 5.746912 4.889901 6.521385 36 H 6.154748 5.777783 4.339029 6.393330 6.578677 37 H 7.004297 4.627603 5.941663 5.361513 7.592478 38 H 3.701544 5.678124 5.130480 5.604609 3.168739 39 H 4.705655 7.289022 3.369156 7.430910 4.301061 40 H 4.995257 8.488578 2.159434 9.961149 6.273249 41 H 5.779847 9.434882 2.139224 9.848308 5.540070 42 H 1.080634 6.926510 5.144344 8.160134 3.147575 43 H 7.610356 1.079206 9.807585 2.942074 8.491258 44 H 3.132766 8.509973 6.183726 8.503894 1.080562 45 H 9.030808 2.733195 11.338001 2.159269 9.483309 46 H 7.265182 4.026331 8.837777 2.141366 6.942118 47 H 10.738950 5.071798 13.186822 3.402283 10.810997 48 H 9.324035 5.888746 11.129044 3.401798 8.685201 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073650 7.512901 8.385549 33 H 5.714939 4.877251 6.800928 6.111590 6.975172 34 H 7.044307 6.433064 8.253254 7.736679 8.562641 35 H 6.212256 4.690078 7.152701 5.873127 7.010999 36 H 7.674939 6.365818 8.732600 7.602634 8.704875 37 H 6.501434 5.569685 7.601684 6.818357 7.743721 38 H 6.939704 5.223830 7.781759 6.292932 7.503827 39 H 8.818117 7.022835 9.700393 8.095755 9.382642 40 H 11.127629 10.211742 12.360978 11.540413 12.554151 41 H 11.225877 9.498060 12.158841 10.577500 11.867479 42 H 9.157755 8.441528 10.260377 9.624744 10.476420 43 H 2.919310 4.307852 4.252978 5.307682 5.288934 44 H 9.647181 8.110081 10.342894 8.920613 10.012827 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274575 0.000000 34 H 9.925551 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236962 4.729414 0.000000 36 H 9.988271 2.501875 4.715127 4.538871 1.774128 37 H 9.058900 2.479464 4.852995 4.875062 1.772712 38 H 8.669448 4.038252 2.590202 3.468254 3.464098 39 H 10.533629 4.296511 4.529729 4.590443 3.534867 40 H 13.915557 4.479597 6.133071 4.638600 6.465427 41 H 13.016410 5.775433 6.598262 6.122232 5.566822 42 H 11.746175 4.901635 3.585896 2.547583 6.828767 43 H 6.629022 5.152921 4.678672 5.370254 5.910134 44 H 10.984934 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840425 5.934016 7.074774 6.670524 46 H 4.598004 5.564142 4.373614 5.917252 3.842632 47 H 2.671442 8.952585 7.697059 9.098698 8.168296 48 H 2.673004 8.039926 6.590112 8.252906 6.095040 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136758 4.686483 2.431167 0.000000 40 H 4.982724 6.165455 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422508 7.178467 4.529587 5.371304 4.634890 43 H 6.812818 5.587283 6.673644 8.349922 9.327424 44 H 7.261957 8.341004 3.693476 4.687899 7.088110 45 H 7.980182 6.702378 7.475573 9.324001 11.166253 46 H 5.540256 4.967488 4.298736 6.001541 9.453438 47 H 9.715426 8.510000 8.816635 10.758850 13.264935 48 H 7.851196 7.238164 6.366006 8.066123 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479565 7.592994 0.000000 44 H 5.807358 4.162743 9.320952 0.000000 45 H 11.662262 9.216690 2.261775 10.139961 0.000000 46 H 8.478405 7.876663 4.774550 7.340683 4.286962 47 H 13.210008 11.081635 4.705399 11.281214 2.454514 48 H 10.520685 10.016838 6.327695 8.865440 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421315011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000261 -0.000001371 -0.000001024 2 9 0.000000186 -0.000001118 -0.000000297 3 9 -0.000000034 0.000000398 0.000000029 4 8 -0.000000132 0.000000657 0.000000234 5 7 0.000000024 -0.000000464 0.000001198 6 7 0.000000095 -0.000000018 -0.000000625 7 7 -0.000000304 0.000000031 0.000001722 8 7 -0.000000213 -0.000000429 0.000002305 9 7 -0.000000159 0.000001334 -0.000000082 10 6 0.000000046 0.000000002 0.000000092 11 6 0.000000122 -0.000000160 -0.000000710 12 6 0.000000008 -0.000000557 0.000000600 13 6 0.000000014 0.000000123 -0.000000024 14 6 0.000000066 0.000000441 -0.000001284 15 6 0.000000098 -0.000000507 -0.000000696 16 6 0.000000035 -0.000000508 0.000000040 17 6 -0.000000143 0.000000782 0.000000150 18 6 0.000000127 -0.000000460 -0.000000727 19 6 0.000000077 -0.000000375 -0.000000119 20 6 -0.000000183 0.000000871 0.000000197 21 6 0.000000105 -0.000001002 0.000001780 22 6 0.000000276 -0.000001180 -0.000000864 23 6 -0.000000054 0.000000318 -0.000000054 24 6 0.000000036 -0.000000076 -0.000000589 25 6 -0.000000148 0.000000037 0.000002332 26 6 0.000000139 -0.000000427 -0.000000693 27 6 -0.000000064 0.000000617 -0.000000307 28 6 0.000000067 -0.000000046 -0.000000563 29 6 -0.000000110 0.000000972 -0.000000172 30 6 -0.000000040 0.000000661 -0.000000346 31 6 -0.000000194 0.000000987 -0.000000155 32 1 0.000000174 -0.000000633 -0.000000934 33 1 0.000000007 -0.000000648 0.000000639 34 1 0.000000127 -0.000001168 0.000000407 35 1 -0.000000032 0.000000908 -0.000001091 36 1 0.000000018 0.000000652 -0.000001281 37 1 0.000000116 0.000000305 -0.000001817 38 1 -0.000000162 0.000000680 0.000000796 39 1 -0.000000196 0.000001218 0.000000290 40 1 0.000000142 -0.000000842 -0.000000241 41 1 -0.000000227 0.000001413 0.000000282 42 1 0.000000039 -0.000001415 0.000001616 43 1 0.000000322 -0.000001596 -0.000000943 44 1 -0.000000328 0.000000486 0.000002700 45 1 0.000000218 -0.000000971 -0.000000894 46 1 -0.000000101 0.000000872 -0.000000220 47 1 0.000000104 -0.000000322 -0.000000666 48 1 -0.000000225 0.000001529 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000000739 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 0.000000036 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 20 99 DE= 5.91D-11 DEPred=-1.54D-12 R=-3.83D+01 Trust test=-3.83D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00142 0.00210 0.00329 0.00335 0.00559 Eigenvalues --- 0.00568 0.01002 0.01156 0.01528 0.01650 Eigenvalues --- 0.01845 0.01860 0.02000 0.02109 0.02122 Eigenvalues --- 0.02173 0.02184 0.02209 0.02212 0.02227 Eigenvalues --- 0.02229 0.02237 0.02247 0.02265 0.02279 Eigenvalues --- 0.02304 0.02310 0.02344 0.02474 0.02495 Eigenvalues --- 0.02550 0.02821 0.02921 0.03527 0.03974 Eigenvalues --- 0.04953 0.04980 0.05369 0.05481 0.05597 Eigenvalues --- 0.05671 0.05893 0.06122 0.06595 0.06949 Eigenvalues --- 0.07506 0.08297 0.08334 0.09442 0.12303 Eigenvalues --- 0.13487 0.14236 0.15334 0.15840 0.15990 Eigenvalues --- 0.15993 0.15995 0.15999 0.16002 0.16011 Eigenvalues --- 0.16015 0.16067 0.16141 0.16612 0.16900 Eigenvalues --- 0.18005 0.19330 0.20954 0.21942 0.22199 Eigenvalues --- 0.22650 0.22770 0.23308 0.23788 0.24071 Eigenvalues --- 0.24274 0.24656 0.24760 0.24928 0.25067 Eigenvalues --- 0.25166 0.25830 0.26185 0.26875 0.27893 Eigenvalues --- 0.28050 0.28920 0.29681 0.31395 0.31601 Eigenvalues --- 0.32317 0.32741 0.34217 0.34555 0.34640 Eigenvalues --- 0.34747 0.34839 0.34964 0.35012 0.35287 Eigenvalues --- 0.35491 0.35507 0.35537 0.35618 0.35694 Eigenvalues --- 0.35743 0.35770 0.35855 0.35982 0.36158 Eigenvalues --- 0.36488 0.40047 0.42151 0.42592 0.42877 Eigenvalues --- 0.42986 0.43775 0.44991 0.45822 0.46400 Eigenvalues --- 0.46886 0.47112 0.47659 0.48074 0.48407 Eigenvalues --- 0.48863 0.49563 0.50085 0.51229 0.52141 Eigenvalues --- 0.52899 0.53539 0.55552 0.56447 0.61714 Eigenvalues --- 0.63143 0.67781 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.79548456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41910969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 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1.14710 D48 -3.08592 0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13956 -0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99548 -0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 -0.00000 -0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 -0.00000 -0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 -0.00000 -0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 -0.00000 -0.00000 -1.07202 D58 3.10918 0.00000 0.00000 -0.00000 -0.00000 3.10918 D59 1.01846 0.00000 0.00000 -0.00000 -0.00000 1.01846 D60 -3.11947 0.00000 0.00000 -0.00000 -0.00000 -3.11947 D61 1.06173 0.00000 0.00000 -0.00000 -0.00000 1.06173 D62 -1.02899 0.00000 0.00000 -0.00000 -0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 -0.00001 -0.00001 1.94738 D64 -1.22154 0.00000 0.00000 -0.00001 -0.00001 -1.22155 D65 -2.15748 -0.00000 0.00000 -0.00001 -0.00001 -2.15748 D66 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0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00001 -0.00001 -3.13308 D87 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02422 -0.00000 0.00000 -0.00005 -0.00005 -3.02427 D90 0.11826 -0.00000 0.00000 -0.00005 -0.00005 0.11821 D91 0.12373 -0.00000 0.00000 -0.00006 -0.00006 0.12368 D92 -3.01697 -0.00000 0.00000 -0.00005 -0.00005 -3.01703 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13510 D102 0.01479 0.00000 0.00000 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0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.413183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741696 -1.756057 2.566251 2 9 0 -3.543380 -1.064403 1.751913 3 9 0 -7.013219 -1.084964 -1.384349 4 8 0 -0.862910 0.247626 -1.285228 5 7 0 -2.102869 2.038667 0.692650 6 7 0 1.537951 -1.033562 0.245853 7 7 0 -1.813343 2.731634 -0.432847 8 7 0 -3.461673 3.752066 0.709189 9 7 0 8.616661 1.011308 -1.643866 10 6 0 -1.550183 -0.226180 -0.152435 11 6 0 -0.892476 -1.580426 0.255421 12 6 0 -1.404841 0.801799 0.992790 13 6 0 -3.031916 -0.458056 -0.478805 14 6 0 -0.804403 -2.536383 -0.938040 15 6 0 0.471521 -1.408345 0.874403 16 6 0 -3.957968 -0.864485 0.476856 17 6 0 -3.518062 -0.274819 -1.772119 18 6 0 2.642584 -0.990285 1.071783 19 6 0 -5.295655 -1.082361 0.208400 20 6 0 -4.853723 -0.481082 -2.094470 21 6 0 -3.089148 2.662012 1.353820 22 6 0 2.397829 -1.348098 2.366190 23 6 0 -5.720264 -0.881225 -1.093544 24 6 0 3.937131 -0.570123 0.504535 25 6 0 -2.655628 3.746365 -0.377846 26 6 0 5.120653 -0.636124 1.247404 27 6 0 3.989615 -0.091660 -0.808327 28 6 0 6.324526 -0.230019 0.700064 29 6 0 5.189472 0.316086 -1.365588 30 6 0 6.364505 0.249905 -0.612535 31 6 0 7.610716 0.671227 -1.184027 32 1 0 -1.541912 -2.019595 1.016995 33 1 0 -0.345654 1.026700 1.126245 34 1 0 -1.811770 0.414544 1.925211 35 1 0 -0.142163 -2.124410 -1.698802 36 1 0 -1.790163 -2.697932 -1.378335 37 1 0 -0.409406 -3.502323 -0.616007 38 1 0 -1.040503 1.204246 -1.362692 39 1 0 -2.815925 0.030300 -2.537549 40 1 0 -5.977898 -1.396759 0.987562 41 1 0 -5.224080 -0.337055 -3.102016 42 1 0 -3.493201 2.294097 2.286102 43 1 0 3.083709 -1.388990 3.198405 44 1 0 -2.683410 4.505151 -1.146668 45 1 0 5.108718 -1.015338 2.262833 46 1 0 3.073029 -0.043999 -1.382782 47 1 0 7.237104 -0.285398 1.282122 48 1 0 5.221922 0.687544 -2.383339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416266 0.000000 3 F 8.729050 4.677216 0.000000 4 O 4.628542 4.258000 6.293800 0.000000 5 N 5.099202 3.581362 6.179201 2.942334 0.000000 6 N 2.557395 5.299914 8.705326 3.122465 4.784746 7 N 5.971782 4.709151 6.520006 2.792879 1.353061 8 N 7.173312 4.928724 6.355567 4.797121 2.186860 9 N 9.348715 12.794783 15.771964 9.517042 11.019215 10 C 3.870980 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841101 12 C 3.691344 2.938082 6.376878 2.406276 1.451610 13 C 5.019693 2.367564 4.130835 2.419275 2.910165 14 C 3.908886 4.111517 6.391807 2.806183 5.027549 15 C 1.748213 4.124045 7.824824 3.030999 4.306090 16 C 5.219896 1.355589 3.584307 3.731101 3.451992 17 C 6.257879 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223682 9.963738 4.401865 5.642483 19 C 6.516358 2.335214 2.342410 4.863025 4.491012 20 C 7.393010 4.105110 2.352099 4.136722 4.656648 21 C 5.971992 3.775046 6.077477 4.213071 1.341063 22 C 1.717333 5.979613 10.134278 5.148943 5.875985 23 C 7.477724 3.587340 1.340824 4.990484 4.980141 24 C 3.983456 7.599889 11.123988 5.187713 6.582004 25 C 7.105362 5.335491 6.583569 4.034645 2.089913 26 C 4.708383 8.689270 12.424106 6.557306 7.722793 27 C 4.970611 8.015427 11.062586 4.887694 6.626431 28 C 6.081072 9.958822 13.526683 7.471865 8.727427 29 C 6.287754 9.374821 12.282872 6.053303 7.770577 30 C 6.763472 10.270551 13.466294 7.258654 8.752121 31 C 8.193883 11.663876 14.730369 8.484811 9.987269 32 H 2.772095 2.336316 6.047743 3.301752 4.109667 33 H 3.316577 3.871643 7.430924 2.586449 2.073617 34 H 3.412130 2.283810 6.344823 3.351883 2.059544 35 H 4.371221 4.959771 6.956345 2.513379 5.186003 36 H 4.780921 3.942162 5.466444 3.089462 5.179009 37 H 3.808051 4.623018 7.074201 3.836096 5.939947 38 H 5.232229 4.594772 6.396427 0.976045 2.459535 39 H 6.472752 4.486319 4.493435 2.330194 3.869906 40 H 6.911895 2.573242 2.606735 5.833753 5.187000 41 H 8.350647 5.187911 2.590514 4.760501 5.457609 42 H 5.866565 3.401087 6.105799 4.884760 2.130107 43 H 2.453443 6.790876 11.092431 6.193326 6.702853 44 H 8.044864 6.337290 7.074823 4.632487 3.131079 45 H 4.439776 8.667309 12.658916 7.060040 7.987454 46 H 4.895010 7.392186 10.139823 3.947934 5.952717 47 H 6.782489 10.818797 14.519678 8.513849 9.642814 48 H 7.109293 9.848865 12.403162 6.198754 8.058524 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.936365 2.250004 0.000000 9 N 7.606620 10.640069 12.606933 0.000000 10 C 3.216686 2.982708 4.496958 10.349901 0.000000 11 C 2.491210 4.462687 5.936510 10.037333 1.559778 12 C 3.547744 2.433840 3.607640 10.364668 1.545770 13 C 4.662619 3.414843 4.395583 11.798548 1.534867 14 C 3.024350 5.387502 7.022751 10.091617 2.551548 15 C 1.293372 4.906010 6.490543 8.862263 2.557185 16 C 5.503369 4.284746 4.648960 12.889427 2.569216 17 C 5.496469 3.706545 4.730314 12.203363 2.549174 18 C 1.379944 5.997656 7.738431 6.860810 4.434169 19 C 6.833883 5.204253 5.194802 14.190379 3.858991 20 C 6.829044 4.725087 5.264775 13.560291 3.840554 21 C 6.024525 2.196521 1.320053 12.195774 3.602620 22 C 2.309578 6.497137 7.942990 7.766674 4.815492 23 C 7.382335 5.362211 5.460629 14.471764 4.324852 24 C 2.457185 6.696883 8.571202 5.386515 5.537194 25 C 6.389273 1.319905 1.353287 11.668241 4.129641 26 C 3.741231 7.889571 9.654129 4.826546 6.828444 27 C 2.830041 6.464232 8.520492 4.829515 5.580112 28 C 4.874760 8.733830 10.565357 3.505536 7.920720 29 C 4.213300 7.466210 9.536926 3.508047 6.869406 30 C 5.067519 8.548010 10.515031 2.591444 7.942332 31 C 6.467560 9.675868 11.647902 1.157166 9.262374 32 H 3.324526 4.974927 6.090345 10.929920 2.141021 33 H 2.927070 2.737093 4.160664 9.380663 2.157689 34 H 4.017199 3.305956 3.916624 11.038415 2.189878 35 H 2.791848 5.289295 7.165929 9.303373 2.824366 36 H 4.060106 5.511322 6.982419 11.051287 2.769473 37 H 3.260334 6.392715 7.981142 10.143926 3.499911 38 H 3.774074 1.948026 4.079968 9.663183 1.941808 39 H 5.275923 3.568213 4.980948 11.509347 2.712316 40 H 7.561087 6.033632 5.737532 15.024126 4.719588 41 H 7.577494 5.307960 5.861081 13.982503 4.712732 42 H 6.367765 3.225841 2.147864 12.796052 4.009187 43 H 3.351605 7.358441 8.687271 7.734505 5.835513 44 H 7.101855 2.100457 2.148729 11.838316 4.965702 45 H 4.101087 8.319941 9.929429 5.628077 7.127219 46 H 2.447071 5.699399 7.841478 5.649220 4.787592 47 H 5.840714 9.692997 11.449593 3.485115 8.903812 48 H 4.842158 7.581403 9.713899 3.489398 7.188409 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531652 3.902831 3.080933 0.000000 15 C 1.507727 2.901634 3.874053 2.487047 0.000000 16 C 3.155764 3.092111 1.391418 3.839550 4.480424 17 C 3.565000 3.642737 1.393762 3.629642 4.919932 18 C 3.675780 4.427126 5.906567 4.279196 2.219740 19 C 4.431508 4.393605 2.446737 4.857967 5.814649 20 C 4.735190 4.803306 2.435136 4.685998 6.167029 21 C 4.902053 2.535276 3.618924 6.123397 5.429181 22 C 3.916048 4.579146 6.194215 4.752289 2.437154 23 C 5.061237 5.080181 2.790016 5.189356 6.518349 24 C 4.940433 5.536897 7.038972 5.331918 3.584672 25 C 5.646631 3.480457 4.222433 6.573718 6.157777 26 C 6.167127 6.686891 8.335219 6.594955 4.727566 27 C 5.213713 5.756947 7.038802 5.382946 4.116094 28 C 7.355707 7.803425 9.433172 7.669702 5.972982 29 C 6.573775 7.020172 8.305233 6.651760 5.500026 30 C 7.534404 7.952634 9.424002 7.698220 6.299845 31 C 8.913261 9.275550 10.725587 9.009078 7.715559 32 H 1.092992 2.824826 2.626011 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143342 2.580822 34 H 2.759204 1.088562 2.833633 4.233316 3.104922 35 H 2.162840 4.171537 3.551872 1.089514 2.740574 36 H 2.173435 4.244859 2.714433 1.091642 3.442831 37 H 2.164816 4.701551 4.020440 1.092139 2.717002 38 H 3.224066 2.417230 2.740480 3.772052 3.757186 39 H 3.754301 3.879390 2.126869 3.632149 4.951608 40 H 5.141136 5.074105 3.422018 5.636643 6.450422 41 H 5.619711 5.714106 3.420740 5.390119 7.028474 42 H 5.089142 2.874171 3.928338 6.399864 5.605354 43 H 4.950540 5.459979 7.196484 5.791727 3.496410 44 H 6.496733 4.463948 5.020052 7.290911 7.000553 45 H 6.353217 6.880512 8.607965 6.893777 4.856520 46 H 4.557363 5.139070 6.185384 4.630794 3.704615 47 H 8.295859 8.714867 10.420337 8.640711 6.870251 48 H 7.035098 7.438096 8.547835 6.985641 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822992 0.000000 19 C 1.381646 2.781082 7.985583 0.000000 20 C 2.749744 1.389405 8.153469 2.420755 0.000000 21 C 3.736321 4.310503 6.802321 4.494551 4.988333 22 C 6.648279 7.298992 1.365074 7.994771 8.557699 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800658 1.474503 9.251725 9.167435 25 C 4.866882 4.342547 7.253160 5.534440 5.064556 26 C 9.114123 9.158354 2.509402 10.477505 10.520472 27 C 8.087832 7.571503 2.481297 9.393161 8.944856 28 C 10.304467 10.148410 3.777946 11.661767 11.525003 29 C 9.405530 8.737023 3.759524 10.694437 10.101114 30 C 10.439449 9.964191 4.269391 11.764702 11.339273 31 C 11.787764 11.184388 5.703651 13.099172 12.550655 32 H 2.731915 3.837782 4.309580 3.952571 4.797534 33 H 4.128813 4.489837 3.605657 5.458304 5.741872 34 H 2.887873 4.129999 4.747963 4.162405 5.119908 35 H 4.569602 3.850072 4.088667 5.593010 5.005584 36 H 3.391554 3.002028 5.344940 4.173280 3.848723 37 H 4.554649 4.627863 4.298093 5.514643 5.573661 38 H 4.021839 2.914372 4.930290 5.079687 4.232786 39 H 3.345376 1.082579 6.623004 3.863588 2.147196 40 H 2.150408 3.863338 8.630470 1.082310 3.406048 41 H 3.832694 2.164024 8.929261 3.394033 1.083077 42 H 3.669607 4.803030 7.064672 4.355015 5.361161 43 H 7.567506 8.338517 2.208185 8.902128 9.583405 44 H 5.752679 4.892438 7.967907 6.315087 5.520064 45 H 9.242146 9.552515 2.738804 10.605478 10.886770 46 H 7.318905 6.606613 2.665639 8.581663 7.970630 47 H 11.238924 11.180433 4.653034 12.603891 12.554989 48 H 9.739604 8.814025 4.626657 10.975841 10.147302 21 22 23 24 25 21 C 0.000000 22 C 6.871156 0.000000 23 C 5.046473 8.836920 0.000000 24 C 7.780526 2.537806 9.793667 0.000000 25 C 2.088642 7.682494 5.596321 7.929385 0.000000 26 C 8.848156 3.028591 11.093493 1.398904 9.072938 27 C 7.897245 3.766959 9.746103 1.398316 7.686027 28 C 9.869574 4.409652 12.195001 2.419412 9.880116 29 C 9.024084 4.948631 10.978611 2.418901 8.619051 30 C 9.952707 5.211616 12.147118 2.795074 9.676938 31 C 11.175463 6.622379 13.421375 4.229351 10.747289 32 H 4.942149 4.218150 4.817561 5.690650 6.035913 33 H 3.201998 3.834557 6.119973 4.612875 3.872318 34 H 2.647507 4.584986 5.105705 6.003146 4.137294 35 H 6.396331 4.855758 5.746917 4.889903 6.521383 36 H 6.154757 5.777785 4.339034 6.393330 6.578676 37 H 7.004303 4.627608 5.941667 5.361510 7.592477 38 H 3.701549 5.678129 5.130477 5.604620 3.168741 39 H 4.705668 7.289024 3.369156 7.430919 4.301065 40 H 4.995262 8.488568 2.159434 9.961147 6.273240 41 H 5.779862 9.434881 2.139224 9.848316 5.540069 42 H 1.080634 6.926488 5.144364 8.160121 3.147575 43 H 7.610340 1.079206 9.807578 2.942075 8.491256 44 H 3.132766 8.509975 6.183717 8.503907 1.080562 45 H 9.030738 2.733191 11.337994 2.159269 9.483253 46 H 7.265254 4.026334 8.837794 2.141366 6.942209 47 H 10.738894 5.071796 13.186818 3.402283 10.810955 48 H 9.324095 5.888749 11.129062 3.401798 8.685285 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783198 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808586 6.135677 8.073653 7.512898 8.385549 33 H 5.714908 4.877280 6.800903 6.111614 6.975171 34 H 7.044275 6.433082 8.253227 7.736695 8.562637 35 H 6.212275 4.690055 7.152716 5.873107 7.010998 36 H 7.674955 6.365800 8.732612 7.602616 8.704873 37 H 6.501457 5.569650 7.601700 6.818324 7.743713 38 H 6.939698 5.223867 7.781756 6.292966 7.503843 39 H 8.818121 7.022853 9.700399 8.095773 9.382655 40 H 11.127620 10.211749 12.360970 11.540421 12.554152 41 H 11.225881 9.498074 12.158847 10.577516 11.867491 42 H 9.157706 8.441556 10.260334 9.624769 10.476412 43 H 2.919306 4.307857 4.252977 5.307688 5.288938 44 H 9.647159 8.110142 10.342879 8.920676 10.012851 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274582 0.000000 34 H 9.925547 2.612032 1.778364 0.000000 35 H 8.257585 3.057096 4.236956 4.729413 0.000000 36 H 9.988269 2.501875 4.715126 4.538875 1.774128 37 H 9.058891 2.479465 4.852995 4.875065 1.772712 38 H 8.669464 4.038252 2.590202 3.468255 3.464093 39 H 10.533643 4.296506 4.529729 4.590446 3.534865 40 H 13.915559 4.479595 6.133071 4.638601 6.465434 41 H 13.016424 5.775427 6.598262 6.122235 5.566824 42 H 11.746168 4.901643 3.585891 2.547582 6.828772 43 H 6.629026 5.152919 4.678668 5.370240 5.910138 44 H 10.984962 6.968269 4.767688 5.189341 7.121367 45 H 4.580975 6.840433 5.933964 7.074724 6.670559 46 H 4.598005 5.564135 4.373672 5.917292 3.842583 47 H 2.671442 8.952589 7.697020 9.098659 8.168320 48 H 2.673004 8.039920 6.590152 8.252936 6.095005 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807038 0.000000 39 H 3.136752 4.686478 2.431165 0.000000 40 H 4.982735 6.165464 6.055311 4.945805 0.000000 41 H 4.509612 6.275368 4.785726 2.500557 4.291371 42 H 6.422522 7.178476 4.529592 5.371321 4.634904 43 H 6.812819 5.587286 6.673650 8.349924 9.327412 44 H 7.261953 8.341003 3.693478 4.687900 7.088098 45 H 7.980213 6.702425 7.475554 9.324001 11.166238 46 H 5.540219 4.967424 4.298798 6.001565 9.453453 47 H 9.715446 8.510030 8.816624 10.758854 13.264922 48 H 7.851167 7.238114 6.366056 8.066147 11.880373 41 42 43 44 45 41 H 0.000000 42 H 6.241050 0.000000 43 H 10.479563 7.592969 0.000000 44 H 5.807353 4.162743 9.320955 0.000000 45 H 11.662264 9.216612 2.261763 10.139909 0.000000 46 H 8.478424 7.876724 4.774557 7.340783 4.286962 47 H 13.210013 11.081571 4.705395 11.281177 2.454512 48 H 10.520706 10.016889 6.327702 8.865537 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420228373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000335 -0.000001395 -0.000001055 2 9 0.000000127 -0.000001109 -0.000000385 3 9 -0.000000066 0.000000377 0.000000030 4 8 -0.000000040 0.000000657 0.000000072 5 7 -0.000000186 -0.000000640 0.000001622 6 7 0.000000470 0.000000130 -0.000000978 7 7 0.000000082 0.000000233 0.000001387 8 7 -0.000000204 -0.000000560 0.000002264 9 7 0.000000030 0.000001365 -0.000000202 10 6 -0.000000095 0.000000027 0.000000047 11 6 -0.000000027 -0.000000191 -0.000000551 12 6 -0.000000005 -0.000000661 0.000000649 13 6 -0.000000087 0.000000133 -0.000000136 14 6 0.000000141 0.000000351 -0.000001369 15 6 0.000000009 -0.000000627 -0.000000347 16 6 -0.000000216 -0.000000542 0.000000010 17 6 -0.000000055 0.000000756 0.000000340 18 6 -0.000000239 -0.000000639 -0.000000850 19 6 0.000000526 -0.000000375 0.000000209 20 6 -0.000000195 0.000000904 0.000000201 21 6 0.000000040 -0.000001080 0.000001844 22 6 0.000000264 -0.000001108 -0.000000666 23 6 -0.000000080 0.000000358 -0.000000256 24 6 0.000000094 0.000000007 -0.000000546 25 6 -0.000000469 0.000000294 0.000002442 26 6 0.000000334 -0.000000520 -0.000000510 27 6 -0.000000069 0.000000727 -0.000000488 28 6 0.000000162 -0.000000143 -0.000000375 29 6 -0.000000102 0.000001045 -0.000000249 30 6 -0.000000012 0.000000693 -0.000000511 31 6 -0.000000581 0.000000896 0.000000084 32 1 0.000000253 -0.000000566 -0.000000997 33 1 0.000000034 -0.000000629 0.000000670 34 1 0.000000154 -0.000001178 0.000000358 35 1 -0.000000047 0.000000907 -0.000001102 36 1 0.000000073 0.000000688 -0.000001232 37 1 0.000000065 0.000000349 -0.000001760 38 1 -0.000000181 0.000000681 0.000000828 39 1 -0.000000197 0.000001224 0.000000294 40 1 0.000000077 -0.000000865 -0.000000267 41 1 -0.000000274 0.000001418 0.000000229 42 1 0.000000133 -0.000001359 0.000001441 43 1 0.000000286 -0.000001579 -0.000000970 44 1 -0.000000229 0.000000428 0.000002665 45 1 0.000000217 -0.000000973 -0.000001019 46 1 -0.000000075 0.000000907 -0.000000191 47 1 0.000000091 -0.000000367 -0.000000691 48 1 -0.000000266 0.000001552 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000752 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 0.000000074 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 20 100 DE= -7.73D-12 DEPred=-1.41D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00227 0.00301 0.00328 0.00565 Eigenvalues --- 0.00590 0.00995 0.01162 0.01525 0.01648 Eigenvalues --- 0.01833 0.01856 0.01990 0.02111 0.02122 Eigenvalues --- 0.02173 0.02182 0.02206 0.02211 0.02226 Eigenvalues --- 0.02229 0.02237 0.02245 0.02265 0.02279 Eigenvalues --- 0.02303 0.02310 0.02345 0.02478 0.02494 Eigenvalues --- 0.02549 0.02802 0.02923 0.03510 0.03968 Eigenvalues --- 0.04922 0.04961 0.05291 0.05474 0.05602 Eigenvalues --- 0.05679 0.05905 0.06094 0.06595 0.06983 Eigenvalues --- 0.07496 0.08285 0.08329 0.09445 0.12344 Eigenvalues --- 0.13958 0.14242 0.15219 0.15895 0.15992 Eigenvalues --- 0.15994 0.15998 0.16000 0.16006 0.16012 Eigenvalues --- 0.16018 0.16073 0.16141 0.16676 0.16974 Eigenvalues --- 0.17948 0.19279 0.20850 0.21949 0.22280 Eigenvalues --- 0.22644 0.22832 0.23274 0.23801 0.24087 Eigenvalues --- 0.24322 0.24629 0.24769 0.24963 0.25082 Eigenvalues --- 0.25178 0.25828 0.26170 0.26884 0.27893 Eigenvalues --- 0.28002 0.28921 0.29720 0.31342 0.31583 Eigenvalues --- 0.32304 0.32697 0.34153 0.34562 0.34642 Eigenvalues --- 0.34742 0.34815 0.34910 0.34992 0.35234 Eigenvalues --- 0.35479 0.35512 0.35542 0.35626 0.35693 Eigenvalues --- 0.35736 0.35797 0.35836 0.36069 0.36175 Eigenvalues --- 0.36480 0.40445 0.42154 0.42654 0.42858 Eigenvalues --- 0.43083 0.44182 0.44848 0.45813 0.46497 Eigenvalues --- 0.46855 0.47126 0.47676 0.48115 0.48386 Eigenvalues --- 0.48864 0.49713 0.50013 0.51180 0.52046 Eigenvalues --- 0.52955 0.53481 0.55508 0.56461 0.61697 Eigenvalues --- 0.63663 0.67688 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.40995458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41626 0.58374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 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1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 -0.00000 0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 -0.00000 0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 0.00000 -0.00000 3.12367 D3 -0.00470 0.00000 -0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 -0.00000 -0.00000 -0.00000 3.13134 D5 -2.80332 0.00000 0.00000 0.00000 0.00001 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00001 -0.72204 D7 1.39996 -0.00000 0.00000 0.00000 0.00001 1.39997 D8 3.11147 -0.00000 -0.00000 0.00000 0.00000 3.11148 D9 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98770 -0.00000 -0.00000 0.00000 -0.00000 -0.98770 D11 1.09961 -0.00000 -0.00000 0.00000 -0.00000 1.09961 D12 -3.12181 -0.00000 -0.00000 0.00000 -0.00000 -3.12181 D13 2.11496 -0.00000 -0.00001 0.00001 -0.00000 2.11496 D14 -2.08091 -0.00000 -0.00001 0.00001 0.00000 -2.08091 D15 -0.01914 -0.00000 -0.00001 0.00001 0.00000 -0.01914 D16 -0.00586 0.00000 -0.00000 0.00000 0.00000 -0.00586 D17 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D18 -3.11187 0.00000 0.00000 -0.00000 -0.00000 -3.11188 D19 0.03484 0.00000 0.00000 -0.00000 -0.00000 0.03484 D20 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D21 -3.12218 0.00000 0.00000 -0.00000 0.00000 -3.12217 D22 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D23 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D26 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D27 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D28 -0.00706 0.00000 -0.00000 0.00000 0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 0.00000 -0.00000 0.00000 0.00000 -0.90062 D31 1.26410 -0.00000 -0.00000 0.00000 0.00000 1.26410 D32 -2.97023 0.00000 -0.00000 0.00000 0.00000 -2.97023 D33 -2.96996 -0.00000 -0.00000 0.00000 -0.00000 -2.96996 D34 -0.80524 -0.00000 -0.00000 0.00000 -0.00000 -0.80524 D35 1.24361 -0.00000 -0.00000 0.00000 -0.00000 1.24361 D36 1.19271 0.00000 -0.00000 0.00000 0.00000 1.19271 D37 -2.92576 -0.00000 -0.00000 0.00000 0.00000 -2.92576 D38 -0.87691 0.00000 -0.00000 0.00000 0.00000 -0.87691 D39 1.17505 -0.00000 -0.00000 -0.00000 -0.00000 1.17505 D40 -0.91070 -0.00000 -0.00000 -0.00000 -0.00000 -0.91070 D41 -3.01251 -0.00000 -0.00000 -0.00000 -0.00000 -3.01252 D42 -3.05806 0.00000 -0.00000 -0.00000 -0.00000 -3.05806 D43 1.13938 -0.00000 -0.00000 -0.00000 -0.00000 1.13937 D44 -0.96244 0.00000 -0.00000 -0.00000 -0.00000 -0.96244 D45 -0.94852 -0.00000 -0.00000 -0.00000 -0.00000 -0.94852 D46 -3.03427 -0.00000 -0.00000 -0.00000 -0.00000 -3.03427 D47 1.14710 -0.00000 -0.00000 -0.00000 -0.00000 1.14710 D48 -3.08592 -0.00000 -0.00000 -0.00000 -0.00000 -3.08592 D49 0.06223 -0.00000 -0.00000 -0.00000 -0.00000 0.06223 D50 1.13956 -0.00000 -0.00000 -0.00000 -0.00000 1.13955 D51 -1.99548 -0.00000 -0.00000 -0.00000 -0.00000 -1.99548 D52 -0.97790 0.00000 -0.00000 -0.00000 -0.00000 -0.97790 D53 2.17025 0.00000 -0.00000 -0.00000 -0.00000 2.17025 D54 1.12322 0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 0.00000 0.00000 0.00000 0.00000 -0.97876 D56 -3.06949 0.00000 0.00000 0.00000 0.00001 -3.06948 D57 -1.07202 -0.00000 0.00000 0.00000 0.00000 -1.07201 D58 3.10918 -0.00000 0.00000 0.00000 0.00000 3.10919 D59 1.01846 -0.00000 0.00000 0.00000 0.00000 1.01847 D60 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 0.00000 0.00000 0.00000 0.00001 -1.02899 D63 1.94738 0.00000 0.00000 0.00001 0.00001 1.94740 D64 -1.22155 0.00000 0.00000 0.00001 0.00001 -1.22154 D65 -2.15748 0.00000 0.00000 0.00001 0.00001 -2.15747 D66 0.95677 0.00000 0.00000 0.00001 0.00001 0.95678 D67 -0.09109 0.00000 0.00000 0.00001 0.00001 -0.09108 D68 3.02316 -0.00000 0.00000 0.00001 0.00001 3.02318 D69 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D71 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00589 -0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 -0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D78 0.00236 -0.00000 -0.00000 -0.00000 -0.00000 0.00236 D79 0.00167 -0.00000 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0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D101 -3.13510 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01478 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 0.00000 -0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D111 3.13060 -0.00000 -0.00000 -0.00000 -0.00000 3.13060 D112 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 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 0.000025 0.000004 NO Predicted change in Energy=-2.155882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756072 2.566253 2 9 0 -3.543379 -1.064397 1.751918 3 9 0 -7.013222 -1.084959 -1.384340 4 8 0 -0.862910 0.247610 -1.285234 5 7 0 -2.102858 2.038667 0.692636 6 7 0 1.537947 -1.033564 0.245856 7 7 0 -1.813325 2.731628 -0.432864 8 7 0 -3.461653 3.752073 0.709164 9 7 0 8.616647 1.011342 -1.643858 10 6 0 -1.550182 -0.226187 -0.152437 11 6 0 -0.892479 -1.580432 0.255428 12 6 0 -1.404836 0.801797 0.992783 13 6 0 -3.031916 -0.458060 -0.478804 14 6 0 -0.804409 -2.536397 -0.938027 15 6 0 0.471519 -1.408351 0.874408 16 6 0 -3.957968 -0.864483 0.476860 17 6 0 -3.518063 -0.274826 -1.772117 18 6 0 2.642581 -0.990290 1.071784 19 6 0 -5.295656 -1.082356 0.208407 20 6 0 -4.853726 -0.481086 -2.094467 21 6 0 -3.089135 2.662020 1.353800 22 6 0 2.397830 -1.348110 2.366191 23 6 0 -5.720266 -0.881223 -1.093538 24 6 0 3.937127 -0.570121 0.504537 25 6 0 -2.655605 3.746364 -0.377868 26 6 0 5.120656 -0.636159 1.247392 27 6 0 3.989602 -0.091615 -0.808310 28 6 0 6.324527 -0.230045 0.700053 29 6 0 5.189456 0.316139 -1.365569 30 6 0 6.364496 0.249923 -0.612530 31 6 0 7.610704 0.671253 -1.184020 32 1 0 -1.541915 -2.019595 1.017005 33 1 0 -0.345649 1.026694 1.126239 34 1 0 -1.811769 0.414547 1.925204 35 1 0 -0.142165 -2.124434 -1.698791 36 1 0 -1.790169 -2.697944 -1.378323 37 1 0 -0.409419 -3.502338 -0.615986 38 1 0 -1.040495 1.204232 -1.362700 39 1 0 -2.815926 0.030288 -2.537550 40 1 0 -5.977900 -1.396749 0.987570 41 1 0 -5.224084 -0.337061 -3.102012 42 1 0 -3.493192 2.294111 2.286083 43 1 0 3.083712 -1.389002 3.198404 44 1 0 -2.683380 4.505147 -1.146693 45 1 0 5.108728 -1.015409 2.262807 46 1 0 3.073010 -0.043928 -1.382755 47 1 0 7.237110 -0.285452 1.282099 48 1 0 5.221899 0.687630 -2.383308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416271 0.000000 3 F 8.729053 4.677215 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099214 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299911 8.705325 3.122460 4.784734 7 N 5.971792 4.709158 6.520014 2.792879 1.353061 8 N 7.173326 4.928732 6.355571 4.797120 2.186860 9 N 9.348713 12.794774 15.771958 9.517032 11.019183 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087564 6.355929 2.390868 3.841100 12 C 3.691356 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111515 6.391810 2.806184 5.027549 15 C 1.748212 4.124044 7.824825 3.031000 4.306088 16 C 5.219900 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223679 9.963737 4.401863 5.642476 19 C 6.516362 2.335213 2.342410 4.863025 4.491015 20 C 7.393014 4.105110 2.352099 4.136722 4.656648 21 C 5.972006 3.775052 6.077477 4.213070 1.341063 22 C 1.717333 5.979615 10.134280 5.148946 5.875988 23 C 7.477728 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599884 11.123986 5.187708 6.581989 25 C 7.105373 5.335499 6.583578 4.034644 2.089913 26 C 4.708383 8.689271 12.424107 6.557308 7.722797 27 C 4.970610 8.015415 11.062580 4.887678 6.626387 28 C 6.081072 9.958822 13.526682 7.471865 8.727424 29 C 6.287753 9.374808 12.282866 6.053287 7.770531 30 C 6.763471 10.270543 13.466290 7.258645 8.752094 31 C 8.193881 11.663867 14.730364 8.484801 9.987239 32 H 2.772094 2.336313 6.047743 3.301753 4.109667 33 H 3.316587 3.871642 7.430923 2.586452 2.073617 34 H 3.412144 2.283808 6.344818 3.351883 2.059544 35 H 4.371213 4.959771 6.956351 2.513383 5.186005 36 H 4.780916 3.942161 5.466447 3.089459 5.179008 37 H 3.808039 4.623011 7.074200 3.836099 5.939946 38 H 5.232235 4.594775 6.396431 0.976045 2.459533 39 H 6.472756 4.486318 4.493435 2.330192 3.869903 40 H 6.911899 2.573242 2.606734 5.833754 5.187005 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866581 3.401092 6.105795 4.884758 2.130107 43 H 2.453443 6.790879 11.092433 6.193330 6.702858 44 H 8.044873 6.337299 7.074835 4.632486 3.131079 45 H 4.439776 8.667316 12.658917 7.060047 7.987477 46 H 4.895009 7.392168 10.139814 3.947907 5.952652 47 H 6.782488 10.818800 14.519679 8.513852 9.642821 48 H 7.109292 9.848847 12.403153 6.198732 8.058461 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936352 2.250005 0.000000 9 N 7.606619 10.640029 12.606889 0.000000 10 C 3.216681 2.982710 4.496958 10.349890 0.000000 11 C 2.491210 4.462686 5.936510 10.037333 1.559778 12 C 3.547735 2.433840 3.607640 10.364647 1.545770 13 C 4.662616 3.414848 4.395585 11.798539 1.534867 14 C 3.024355 5.387504 7.022752 10.091627 2.551549 15 C 1.293372 4.906007 6.490542 8.862262 2.557185 16 C 5.503366 4.284753 4.648966 12.889419 2.569216 17 C 5.496467 3.706549 4.730313 12.203355 2.549174 18 C 1.379944 5.997645 7.738422 6.860809 4.434166 19 C 6.833880 5.204261 5.194808 14.190371 3.858991 20 C 6.829043 4.725092 5.264774 13.560285 3.840554 21 C 6.024514 2.196521 1.320054 12.195738 3.602620 22 C 2.309579 6.497137 7.942993 7.766672 4.815495 23 C 7.382334 5.362217 5.460632 14.471757 4.324852 24 C 2.457185 6.696862 8.571183 5.386514 5.537189 25 C 6.389259 1.319905 1.353287 11.668194 4.129642 26 C 3.741230 7.889571 9.654133 4.826545 6.828446 27 C 2.830043 6.464180 8.520438 4.829514 5.580097 28 C 4.874759 8.733821 10.565352 3.505535 7.920719 29 C 4.213301 7.466155 9.536868 3.508047 6.869391 30 C 5.067518 8.547976 10.514996 2.591443 7.942323 31 C 6.467559 9.675831 11.647862 1.157166 9.262364 32 H 3.324527 4.974927 6.090345 10.929920 2.141021 33 H 2.927058 2.737093 4.160664 9.380641 2.157689 34 H 4.017193 3.305957 3.916624 11.038399 2.189877 35 H 2.791850 5.289299 7.165932 9.303381 2.824369 36 H 4.060108 5.511323 6.982419 11.051295 2.769471 37 H 3.260346 6.392716 7.981142 10.143948 3.499911 38 H 3.774063 1.948025 4.079966 9.663159 1.941808 39 H 5.275921 3.568214 4.980944 11.509339 2.712315 40 H 7.561085 6.033640 5.737541 15.024118 4.719589 41 H 7.577494 5.307964 5.861079 13.982498 4.712732 42 H 6.367756 3.225841 2.147864 12.796021 4.009186 43 H 3.351606 7.358442 8.687277 7.734502 5.835516 44 H 7.101839 2.100456 2.148729 11.838262 4.965703 45 H 4.101084 8.319961 9.929457 5.628077 7.127226 46 H 2.447074 5.699323 7.841401 5.649219 4.787568 47 H 5.840713 9.693000 11.449602 3.485114 8.903814 48 H 4.842160 7.581328 9.713818 3.489397 7.188388 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839550 4.480424 17 C 3.565002 3.642735 1.393762 3.629646 4.919933 18 C 3.675780 4.427121 5.906565 4.279197 2.219739 19 C 4.431508 4.393604 2.446737 4.857968 5.814649 20 C 4.735192 4.803305 2.435136 4.686003 6.167031 21 C 4.902053 2.535276 3.618924 6.123397 5.429180 22 C 3.916048 4.579150 6.194217 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189359 6.518350 24 C 4.940433 5.536886 7.038969 5.331922 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167125 6.686896 8.335220 6.594949 4.727565 27 C 5.213715 5.756916 7.038790 5.382966 4.116095 28 C 7.355706 7.803425 9.433171 7.669699 5.972981 29 C 6.573777 7.020141 8.305221 6.651779 5.500027 30 C 7.534404 7.952617 9.423995 7.698229 6.299844 31 C 8.913261 9.275531 10.725579 9.009087 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143341 2.580819 34 H 2.759202 1.088562 2.833630 4.233314 3.104922 35 H 2.162840 4.171539 3.551877 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717003 38 H 3.224066 2.417229 2.740483 3.772054 3.757184 39 H 3.754303 3.879388 2.126868 3.632154 4.951609 40 H 5.141136 5.074106 3.422019 5.636643 6.450422 41 H 5.619713 5.714105 3.420740 5.390125 7.028476 42 H 5.089142 2.874171 3.928336 6.399864 5.605354 43 H 4.950540 5.459985 7.196487 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353212 6.880531 8.607970 6.893760 4.856517 46 H 4.557367 5.139021 6.185367 4.630827 3.704617 47 H 8.295857 8.714875 10.420339 8.640702 6.870250 48 H 7.035101 7.438053 8.547819 6.985669 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822991 0.000000 19 C 1.381645 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736324 4.310500 6.802314 4.494554 4.988331 22 C 6.648281 7.298995 1.365074 7.994772 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800655 1.474503 9.251722 9.167433 25 C 4.866890 4.342550 7.253149 5.534449 5.064561 26 C 9.114124 9.158355 2.509402 10.477506 10.520473 27 C 8.087822 7.571494 2.481297 9.393151 8.944849 28 C 10.304466 10.148409 3.777946 11.661766 11.525003 29 C 9.405519 8.737014 3.759524 10.694427 10.101107 30 C 10.439442 9.964185 4.269391 11.764695 11.339269 31 C 11.787756 11.184381 5.703650 13.099165 12.550649 32 H 2.731914 3.837783 4.309580 3.952571 4.797536 33 H 4.128813 4.489837 3.605650 5.458303 5.741873 34 H 2.887869 4.129995 4.747961 4.162400 5.119903 35 H 4.569605 3.850080 4.088664 5.593014 5.005593 36 H 3.391554 3.002031 5.344940 4.173281 3.848727 37 H 4.554646 4.627866 4.298099 5.514640 5.573664 38 H 4.021842 2.914375 4.930283 5.079691 4.232790 39 H 3.345376 1.082579 6.623003 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929261 3.394033 1.083077 42 H 3.669608 4.803025 7.064668 4.355014 5.361155 43 H 7.567509 8.338520 2.208185 8.902130 9.583408 44 H 5.752688 4.892442 7.967894 6.315098 5.520072 45 H 9.242151 9.552518 2.738804 10.605482 10.886772 46 H 7.318889 6.606601 2.665639 8.581649 7.970620 47 H 11.238926 11.180434 4.653034 12.603892 12.554990 48 H 9.739588 8.814012 4.626657 10.975828 10.147292 21 22 23 24 25 21 C 0.000000 22 C 6.871161 0.000000 23 C 5.046473 8.836922 0.000000 24 C 7.780510 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596329 7.929363 0.000000 26 C 8.848162 3.028591 11.093493 1.398905 9.072938 27 C 7.897198 3.766958 9.746095 1.398316 7.685970 28 C 9.869572 4.409652 12.195001 2.419412 9.880107 29 C 9.024034 4.948629 10.978603 2.418901 8.618990 30 C 9.952678 5.211615 12.147113 2.795073 9.676900 31 C 11.175430 6.622377 13.421369 4.229350 10.747246 32 H 4.942149 4.218150 4.817561 5.690650 6.035914 33 H 3.201998 3.834560 6.119973 4.612862 3.872318 34 H 2.647508 4.584993 5.105700 6.003139 4.137294 35 H 6.396334 4.855752 5.746923 4.889904 6.521387 36 H 6.154756 5.777783 4.339037 6.393333 6.578677 37 H 7.004302 4.627605 5.941666 5.361523 7.592479 38 H 3.701547 5.678129 5.130481 5.604607 3.168740 39 H 4.705663 7.289026 3.369156 7.430916 4.301064 40 H 4.995267 8.488570 2.159433 9.961144 6.273251 41 H 5.779858 9.434884 2.139223 9.848315 5.540072 42 H 1.080634 6.926495 5.144361 8.160109 3.147575 43 H 7.610347 1.079206 9.807581 2.942074 8.491259 44 H 3.132766 8.509974 6.183727 8.503882 1.080562 45 H 9.030766 2.733193 11.337997 2.159269 9.483276 46 H 7.265186 4.026332 8.837784 2.141366 6.942129 47 H 10.738904 5.071797 13.186819 3.402283 10.810960 48 H 9.324027 5.888747 11.129051 3.401798 8.685201 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385550 33 H 5.714914 4.877242 6.800902 6.111578 6.975152 34 H 7.044284 6.433056 8.253230 7.736668 8.562623 35 H 6.212264 4.690075 7.152710 5.873126 7.011003 36 H 7.674948 6.365816 8.732609 7.602632 8.704879 37 H 6.501452 5.569686 7.601702 6.818360 7.743733 38 H 6.939697 5.223834 7.781751 6.292933 7.503823 39 H 8.818121 7.022844 9.700398 8.095764 9.382649 40 H 11.127621 10.211741 12.360969 11.540411 12.554147 41 H 11.225882 9.498069 12.158847 10.577511 11.867488 42 H 9.157715 8.441514 10.260334 9.624725 10.476387 43 H 2.919308 4.307854 4.252977 5.307684 5.288936 44 H 9.647157 8.110080 10.342867 8.920607 10.012808 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292598 3.274578 0.000000 34 H 9.925531 2.612029 1.778364 0.000000 35 H 8.257592 3.057096 4.236957 4.729413 0.000000 36 H 9.988276 2.501876 4.715124 4.538872 1.774128 37 H 9.058912 2.479463 4.852993 4.875061 1.772712 38 H 8.669442 4.038252 2.590203 3.468253 3.464097 39 H 10.533636 4.296508 4.529729 4.590442 3.534875 40 H 13.915552 4.479594 6.133071 4.638598 6.465436 41 H 13.016420 5.775429 6.598262 6.122231 5.566834 42 H 11.746139 4.901643 3.585891 2.547583 6.828774 43 H 6.629023 5.152920 4.678672 5.370249 5.910131 44 H 10.984912 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840429 5.933986 7.074746 6.670537 46 H 4.598004 5.564139 4.373615 5.917251 3.842620 47 H 2.671442 8.952587 7.697029 9.098670 8.168308 48 H 2.673004 8.039924 6.590104 8.252899 6.095034 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807040 0.000000 39 H 3.136755 4.686483 2.431167 0.000000 40 H 4.982735 6.165459 6.055315 4.945805 0.000000 41 H 4.509617 6.275373 4.785730 2.500558 4.291370 42 H 6.422521 7.178474 4.529590 5.371315 4.634907 43 H 6.812817 5.587282 6.673651 8.349927 9.327415 44 H 7.261955 8.341004 3.693476 4.687901 7.088111 45 H 7.980196 6.702403 7.475563 9.324004 11.166242 46 H 5.540246 4.967478 4.298748 6.001553 9.453441 47 H 9.715438 8.510023 8.816624 10.758854 13.264924 48 H 7.851191 7.238163 6.366011 8.066134 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241043 0.000000 43 H 10.479566 7.592979 0.000000 44 H 5.807359 4.162743 9.320955 0.000000 45 H 11.662266 9.216642 2.261769 10.139929 0.000000 46 H 8.478417 7.876663 4.774553 7.340697 4.286962 47 H 13.210014 11.081585 4.705397 11.281178 2.454514 48 H 10.520698 10.016826 6.327697 8.865443 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423205888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1623 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000300 -0.000001359 -0.000000931 2 9 0.000000195 -0.000001159 -0.000000173 3 9 -0.000000088 0.000000389 -0.000000007 4 8 -0.000000058 0.000000615 0.000000280 5 7 -0.000000092 -0.000000392 0.000001410 6 7 -0.000000007 -0.000000118 -0.000000634 7 7 -0.000000123 0.000000208 0.000001661 8 7 -0.000000087 -0.000000692 0.000002476 9 7 -0.000000244 0.000001275 -0.000000056 10 6 -0.000000061 -0.000000030 0.000000038 11 6 0.000000100 -0.000000234 -0.000000822 12 6 0.000000062 -0.000000703 0.000000598 13 6 0.000000014 0.000000086 0.000000069 14 6 0.000000019 0.000000508 -0.000001240 15 6 0.000000154 -0.000000410 -0.000000774 16 6 0.000000113 -0.000000431 -0.000000213 17 6 -0.000000132 0.000000777 0.000000155 18 6 0.000000217 -0.000000436 -0.000000676 19 6 -0.000000039 -0.000000403 -0.000000181 20 6 -0.000000142 0.000000892 0.000000147 21 6 -0.000000184 -0.000000833 0.000001693 22 6 0.000000220 -0.000001173 -0.000000878 23 6 0.000000021 0.000000294 0.000000122 24 6 0.000000100 -0.000000104 -0.000000530 25 6 -0.000000183 0.000000038 0.000002196 26 6 0.000000078 -0.000000436 -0.000000711 27 6 -0.000000070 0.000000637 -0.000000298 28 6 0.000000037 -0.000000107 -0.000000546 29 6 -0.000000171 0.000001012 -0.000000236 30 6 -0.000000107 0.000000611 -0.000000282 31 6 0.000000024 0.000001099 -0.000000248 32 1 0.000000176 -0.000000649 -0.000000908 33 1 0.000000061 -0.000000631 0.000000627 34 1 0.000000128 -0.000001110 0.000000445 35 1 -0.000000033 0.000000893 -0.000001095 36 1 0.000000028 0.000000648 -0.000001274 37 1 0.000000134 0.000000302 -0.000001830 38 1 -0.000000210 0.000000693 0.000000772 39 1 -0.000000222 0.000001241 0.000000278 40 1 0.000000161 -0.000000841 -0.000000228 41 1 -0.000000215 0.000001419 0.000000276 42 1 0.000000094 -0.000001420 0.000001540 43 1 0.000000326 -0.000001590 -0.000000939 44 1 -0.000000331 0.000000496 0.000002713 45 1 0.000000235 -0.000000979 -0.000000899 46 1 -0.000000102 0.000000904 -0.000000234 47 1 0.000000128 -0.000000344 -0.000000650 48 1 -0.000000225 0.000001547 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 Search for a local minimum. Step number 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 20 101 DE= -2.91D-11 DEPred=-2.16D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00134 0.00244 0.00297 0.00339 0.00564 Eigenvalues --- 0.00571 0.01007 0.01175 0.01526 0.01650 Eigenvalues --- 0.01826 0.01857 0.01989 0.02110 0.02122 Eigenvalues --- 0.02174 0.02183 0.02207 0.02211 0.02227 Eigenvalues --- 0.02229 0.02237 0.02244 0.02265 0.02279 Eigenvalues --- 0.02303 0.02310 0.02344 0.02479 0.02494 Eigenvalues --- 0.02552 0.02801 0.02925 0.03527 0.03973 Eigenvalues --- 0.04930 0.04955 0.05294 0.05474 0.05599 Eigenvalues --- 0.05677 0.05899 0.06083 0.06600 0.07007 Eigenvalues --- 0.07515 0.08284 0.08329 0.09449 0.12389 Eigenvalues --- 0.13643 0.14214 0.15263 0.15867 0.15991 Eigenvalues --- 0.15995 0.15995 0.15999 0.16002 0.16012 Eigenvalues --- 0.16015 0.16070 0.16146 0.16656 0.16935 Eigenvalues --- 0.17948 0.19263 0.20895 0.21944 0.22224 Eigenvalues --- 0.22632 0.22770 0.23275 0.23805 0.24085 Eigenvalues --- 0.24326 0.24645 0.24762 0.24952 0.25058 Eigenvalues --- 0.25178 0.25828 0.26209 0.26876 0.27888 Eigenvalues --- 0.27959 0.28968 0.29722 0.31328 0.31636 Eigenvalues --- 0.32322 0.32690 0.34033 0.34558 0.34643 Eigenvalues --- 0.34751 0.34827 0.34900 0.34992 0.35222 Eigenvalues --- 0.35482 0.35509 0.35539 0.35625 0.35697 Eigenvalues --- 0.35737 0.35770 0.35835 0.36047 0.36175 Eigenvalues --- 0.36419 0.40212 0.42139 0.42666 0.42858 Eigenvalues --- 0.42973 0.43921 0.44895 0.45828 0.46427 Eigenvalues --- 0.46844 0.47116 0.47677 0.48093 0.48446 Eigenvalues --- 0.48878 0.49622 0.50023 0.51208 0.52007 Eigenvalues --- 0.52880 0.53494 0.55492 0.56437 0.61659 Eigenvalues --- 0.63304 0.67443 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.72351570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34080736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 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2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000015 0.000004 NO Predicted change in Energy=-3.050621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756047 2.566261 2 9 0 -3.543386 -1.064401 1.751914 3 9 0 -7.013214 -1.084969 -1.384361 4 8 0 -0.862906 0.247623 -1.285222 5 7 0 -2.102872 2.038669 0.692648 6 7 0 1.537951 -1.033561 0.245858 7 7 0 -1.813334 2.731637 -0.432846 8 7 0 -3.461682 3.752063 0.709170 9 7 0 8.616657 1.011308 -1.643875 10 6 0 -1.550182 -0.226180 -0.152429 11 6 0 -0.892476 -1.580425 0.255433 12 6 0 -1.404845 0.801802 0.992794 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804404 -2.536388 -0.938023 15 6 0 0.471522 -1.408341 0.874413 16 6 0 -3.957969 -0.864485 0.476855 17 6 0 -3.518056 -0.274822 -1.772119 18 6 0 2.642585 -0.990282 1.071785 19 6 0 -5.295655 -1.082363 0.208395 20 6 0 -4.853716 -0.481086 -2.094476 21 6 0 -3.089161 2.662010 1.353805 22 6 0 2.397833 -1.348090 2.366195 23 6 0 -5.720260 -0.881229 -1.093552 24 6 0 3.937132 -0.570121 0.504534 25 6 0 -2.655624 3.746365 -0.377855 26 6 0 5.120661 -0.636160 1.247388 27 6 0 3.989607 -0.091623 -0.808315 28 6 0 6.324533 -0.230055 0.700046 29 6 0 5.189463 0.316123 -1.365578 30 6 0 6.364504 0.249906 -0.612540 31 6 0 7.610713 0.671228 -1.184033 32 1 0 -1.541911 -2.019589 1.017011 33 1 0 -0.345659 1.026703 1.126253 34 1 0 -1.811779 0.414549 1.925213 35 1 0 -0.142165 -2.124421 -1.698788 36 1 0 -1.790165 -2.697939 -1.378316 37 1 0 -0.409409 -3.502327 -0.615984 38 1 0 -1.040497 1.204244 -1.362687 39 1 0 -2.815916 0.030296 -2.537548 40 1 0 -5.977901 -1.396760 0.987554 41 1 0 -5.224070 -0.337060 -3.102022 42 1 0 -3.493224 2.294094 2.286082 43 1 0 3.083715 -1.388976 3.198408 44 1 0 -2.683398 4.505151 -1.146677 45 1 0 5.108733 -1.015406 2.262805 46 1 0 3.073016 -0.043935 -1.382760 47 1 0 7.237117 -0.285463 1.282092 48 1 0 5.221906 0.687609 -2.383319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628539 4.258001 6.293799 0.000000 5 N 5.099205 3.581364 6.179202 2.942334 0.000000 6 N 2.557395 5.299919 8.705324 3.122459 4.784747 7 N 5.971780 4.709157 6.520016 2.792881 1.353061 8 N 7.173318 4.928723 6.355558 4.797117 2.186860 9 N 9.348713 12.794788 15.771956 9.517036 11.019215 10 C 3.870981 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841101 12 C 3.691347 2.938083 6.376878 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908884 4.111511 6.391803 2.806187 5.027549 15 C 1.748212 4.124050 7.824826 3.030996 4.306091 16 C 5.219904 1.355589 3.584307 3.731101 3.451994 17 C 6.257883 3.611494 3.608715 2.749516 3.664706 18 C 2.536379 6.223689 9.963738 4.401859 5.642486 19 C 6.516368 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972000 3.775043 6.077466 4.213068 1.341063 22 C 1.717333 5.979624 10.134284 5.148938 5.875989 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599896 11.123986 5.187707 6.582007 25 C 7.105363 5.335495 6.583573 4.034644 2.089913 26 C 4.708383 8.689283 12.424107 6.557306 7.722815 27 C 4.970611 8.015426 11.062578 4.887680 6.626412 28 C 6.081071 9.958835 13.526682 7.471864 8.727446 29 C 6.287753 9.374820 12.282863 6.053290 7.770560 30 C 6.763471 10.270556 13.466288 7.258647 8.752122 31 C 8.193882 11.663880 14.730362 8.484804 9.987269 32 H 2.772095 2.336315 6.047748 3.301753 4.109665 33 H 3.316575 3.871644 7.430924 2.586450 2.073617 34 H 3.412138 2.283810 6.344822 3.351883 2.059544 35 H 4.371219 4.959767 6.956338 2.513383 5.186006 36 H 4.780919 3.942153 5.466438 3.089467 5.179009 37 H 3.808048 4.623011 7.074197 3.836100 5.939947 38 H 5.232226 4.594773 6.396429 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330193 3.869904 40 H 6.911906 2.573242 2.606735 5.833754 5.187003 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866577 3.401079 6.105780 4.884755 2.130107 43 H 2.453443 6.790888 11.092437 6.193321 6.702856 44 H 8.044863 6.337296 7.074831 4.632487 3.131080 45 H 4.439775 8.667328 12.658919 7.060043 7.987491 46 H 4.895010 7.392178 10.139811 3.947911 5.952677 47 H 6.782488 10.818813 14.519680 8.513851 9.642843 48 H 7.109293 9.848859 12.403149 6.198737 8.058492 6 7 8 9 10 6 N 0.000000 7 N 5.086105 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606619 10.640058 12.606936 0.000000 10 C 3.216685 2.982712 4.496955 10.349899 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547748 2.433840 3.607640 10.364671 1.545770 13 C 4.662618 3.414850 4.395577 11.798544 1.534867 14 C 3.024350 5.387507 7.022747 10.091619 2.551548 15 C 1.293372 4.906008 6.490544 8.862263 2.557185 16 C 5.503371 4.284754 4.648955 12.889427 2.569216 17 C 5.496465 3.706552 4.730304 12.203353 2.549174 18 C 1.379944 5.997651 7.738437 6.860810 4.434169 19 C 6.833883 5.204263 5.194796 14.190377 3.858991 20 C 6.829040 4.725095 5.264764 13.560281 3.840554 21 C 6.024530 2.196521 1.320053 12.195781 3.602616 22 C 2.309579 6.497133 7.942997 7.766672 4.815493 23 C 7.382334 5.362220 5.460620 14.471757 4.324852 24 C 2.457185 6.696876 8.571208 5.386515 5.537194 25 C 6.389271 1.319905 1.353287 11.668233 4.129642 26 C 3.741230 7.889584 9.654159 4.826546 6.828449 27 C 2.830043 6.464201 8.520469 4.829514 5.580104 28 C 4.874759 8.733839 10.565385 3.505536 7.920724 29 C 4.213302 7.466181 9.536906 3.508047 6.869399 30 C 5.067518 8.548000 10.515034 2.591444 7.942330 31 C 6.467559 9.675858 11.647905 1.157166 9.262372 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927075 2.737090 4.160666 9.380669 2.157689 34 H 4.017206 3.305957 3.916624 11.038423 2.189878 35 H 2.791847 5.289302 7.165927 9.303374 2.824368 36 H 4.060105 5.511329 6.982412 11.051289 2.769473 37 H 3.260335 6.392719 7.981138 10.143931 3.499911 38 H 3.774067 1.948028 4.079965 9.663173 1.941808 39 H 5.275917 3.568219 4.980937 11.509334 2.712315 40 H 7.561089 6.033641 5.737528 15.024125 4.719589 41 H 7.577489 5.307968 5.861068 13.982489 4.712732 42 H 6.367772 3.225841 2.147864 12.796066 4.009181 43 H 3.351606 7.358434 8.687279 7.734502 5.835513 44 H 7.101850 2.100456 2.148729 11.838302 4.965703 45 H 4.101084 8.319969 9.929479 5.628077 7.127228 46 H 2.447075 5.699346 7.841431 5.649219 4.787576 47 H 5.840712 9.693016 11.449636 3.485115 8.903819 48 H 4.842161 7.581358 9.713859 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839545 4.480427 17 C 3.565001 3.642736 1.393762 3.629642 4.919932 18 C 3.675780 4.427131 5.906567 4.279195 2.219740 19 C 4.431508 4.393605 2.446737 4.857962 5.814652 20 C 4.735191 4.803306 2.435136 4.685997 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429184 22 C 3.916048 4.579151 6.194218 4.752287 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518351 24 C 4.940433 5.536902 7.038971 5.331917 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167125 6.686911 8.335223 6.594944 4.727564 27 C 5.213715 5.756936 7.038793 5.382959 4.116095 28 C 7.355705 7.803442 9.433174 7.669693 5.972981 29 C 6.573777 7.020163 8.305225 6.651772 5.500027 30 C 7.534404 7.952638 9.423999 7.698222 6.299845 31 C 8.913261 9.275554 10.725583 9.009080 7.715559 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580823 34 H 2.759203 1.088562 2.833632 4.233314 3.104927 35 H 2.162840 4.171540 3.551870 1.089514 2.740573 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772056 3.757182 39 H 3.754303 3.879389 2.126869 3.632152 4.951606 40 H 5.141136 5.074106 3.422018 5.636636 6.450426 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089137 2.874171 3.928326 6.399856 5.605358 43 H 4.950541 5.459983 7.196487 5.791726 3.496410 44 H 6.496734 4.463948 5.020056 7.290914 7.000551 45 H 6.353211 6.880542 8.607972 6.893756 4.856517 46 H 4.557368 5.139042 6.185370 4.630821 3.704619 47 H 8.295857 8.714892 10.420343 8.640697 6.870250 48 H 7.035102 7.438078 8.547823 6.985661 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822989 0.000000 19 C 1.381646 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736314 4.310492 6.802330 4.494542 4.988321 22 C 6.648286 7.298992 1.365074 7.994778 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800652 1.474503 9.251727 9.167430 25 C 4.866886 4.342547 7.253158 5.534444 5.064557 26 C 9.114131 9.158352 2.509402 10.477511 10.520470 27 C 8.087827 7.571492 2.481297 9.393155 8.944845 28 C 10.304474 10.148407 3.777946 11.661772 11.525000 29 C 9.405525 8.737012 3.759524 10.694431 10.101102 30 C 10.439449 9.964183 4.269390 11.764700 11.339265 31 C 11.787763 11.184379 5.703650 13.099170 12.550646 32 H 2.731917 3.837786 4.309580 3.952575 4.797540 33 H 4.128813 4.489837 3.605662 5.458304 5.741872 34 H 2.887872 4.129998 4.747973 4.162404 5.119907 35 H 4.569598 3.850069 4.088664 5.593004 5.005580 36 H 3.391546 3.002029 5.344938 4.173271 3.848722 37 H 4.554644 4.627863 4.298092 5.514637 5.573661 38 H 4.021841 2.914373 4.930283 5.079689 4.232787 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669593 4.803014 7.064687 4.354998 5.361143 43 H 7.567514 8.338517 2.208185 8.902137 9.583407 44 H 5.752685 4.892441 7.967902 6.315094 5.520069 45 H 9.242158 9.552516 2.738803 10.605488 10.886770 46 H 7.318895 6.606598 2.665639 8.581652 7.970615 47 H 11.238934 11.180432 4.653034 12.603898 12.554987 48 H 9.739594 8.814010 4.626658 10.975831 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780535 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596324 7.929382 0.000000 26 C 8.848188 3.028591 11.093495 1.398905 9.072957 27 C 7.897228 3.766957 9.746094 1.398316 7.685997 28 C 9.869604 4.409652 12.195001 2.419412 9.880132 29 C 9.024070 4.948629 10.978602 2.418901 8.619022 30 C 9.952715 5.211615 12.147113 2.795073 9.676932 31 C 11.175470 6.622377 13.421369 4.229350 10.747282 32 H 4.942143 4.218150 4.817565 5.690650 6.035912 33 H 3.202001 3.834559 6.119973 4.612882 3.872318 34 H 2.647508 4.584996 5.105703 6.003155 4.137294 35 H 6.396329 4.855755 5.746911 4.889901 6.521386 36 H 6.154748 5.777784 4.339028 6.393330 6.578677 37 H 7.004298 4.627606 5.941663 5.361511 7.592478 38 H 3.701545 5.678123 5.130479 5.604612 3.168740 39 H 4.705657 7.289021 3.369156 7.430910 4.301063 40 H 4.995255 8.488577 2.159434 9.961151 6.273245 41 H 5.779849 9.434881 2.139224 9.848309 5.540069 42 H 1.080634 6.926505 5.144345 8.160136 3.147575 43 H 7.610352 1.079206 9.807584 2.942074 8.491255 44 H 3.132766 8.509971 6.183724 8.503900 1.080562 45 H 9.030788 2.733193 11.337999 2.159269 9.483290 46 H 7.265215 4.026332 8.837782 2.141366 6.942155 47 H 10.738937 5.071797 13.186820 3.402283 10.810985 48 H 9.324065 5.888747 11.129049 3.401798 8.685238 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714931 4.877268 6.800923 6.111605 6.975177 34 H 7.044299 6.433076 8.253249 7.736690 8.562645 35 H 6.212262 4.690069 7.152706 5.873120 7.010998 36 H 7.674944 6.365811 8.732604 7.602627 8.704874 37 H 6.501441 5.569671 7.601689 6.818344 7.743717 38 H 6.939701 5.223844 7.781757 6.292946 7.503833 39 H 8.818116 7.022839 9.700393 8.095759 9.382643 40 H 11.127628 10.211746 12.360977 11.540417 12.554154 41 H 11.225876 9.498062 12.158841 10.577502 11.867480 42 H 9.157745 8.441546 10.260370 9.624762 10.476426 43 H 2.919308 4.307853 4.252977 5.307684 5.288935 44 H 9.647174 8.110106 10.342891 8.920640 10.012839 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292625 3.274576 0.000000 34 H 9.925555 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236962 4.729414 0.000000 36 H 9.988270 2.501875 4.715127 4.538871 1.774128 37 H 9.058896 2.479464 4.852995 4.875063 1.772712 38 H 8.669455 4.038252 2.590202 3.468254 3.464098 39 H 10.533631 4.296511 4.529729 4.590445 3.534866 40 H 13.915559 4.479598 6.133072 4.638601 6.465427 41 H 13.016411 5.775433 6.598262 6.122234 5.566820 42 H 11.746182 4.901635 3.585896 2.547582 6.828767 43 H 6.629023 5.152920 4.678668 5.370250 5.910136 44 H 10.984948 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840428 5.933999 7.074759 6.670536 46 H 4.598004 5.564140 4.373642 5.917272 3.842614 47 H 2.671442 8.952586 7.697048 9.098688 8.168305 48 H 2.673004 8.039924 6.590133 8.252923 6.095027 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136758 4.686482 2.431166 0.000000 40 H 4.982724 6.165456 6.055313 4.945805 0.000000 41 H 4.509613 6.275369 4.785727 2.500557 4.291371 42 H 6.422508 7.178467 4.529588 5.371307 4.634889 43 H 6.812819 5.587285 6.673643 8.349921 9.327424 44 H 7.261957 8.341005 3.693477 4.687901 7.088106 45 H 7.980193 6.702394 7.475564 9.323999 11.166250 46 H 5.540242 4.967464 4.298760 6.001547 9.453445 47 H 9.715433 8.510009 8.816630 10.758849 13.264933 48 H 7.851185 7.238145 6.366026 8.066129 11.880365 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479563 7.592988 0.000000 44 H 5.807357 4.162743 9.320950 0.000000 45 H 11.662261 9.216669 2.261770 10.139942 0.000000 46 H 8.478409 7.876692 4.774552 7.340723 4.286962 47 H 13.210007 11.081621 4.705397 11.281202 2.454513 48 H 10.520689 10.016865 6.327697 8.865480 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420059109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3526. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3526. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000257 -0.000001390 -0.000001021 2 9 0.000000164 -0.000001096 -0.000000419 3 9 -0.000000040 0.000000401 0.000000038 4 8 -0.000000158 0.000000685 0.000000207 5 7 -0.000000023 -0.000000655 0.000001305 6 7 0.000000210 0.000000036 -0.000000584 7 7 -0.000000210 0.000000035 0.000001582 8 7 -0.000000140 -0.000000423 0.000002211 9 7 -0.000000158 0.000001358 -0.000000078 10 6 0.000000033 0.000000034 0.000000046 11 6 0.000000075 -0.000000147 -0.000000649 12 6 -0.000000007 -0.000000522 0.000000590 13 6 -0.000000095 0.000000114 -0.000000016 14 6 0.000000100 0.000000391 -0.000001316 15 6 0.000000168 -0.000000521 -0.000000695 16 6 0.000000016 -0.000000536 0.000000103 17 6 -0.000000084 0.000000785 0.000000241 18 6 -0.000000110 -0.000000511 -0.000000801 19 6 0.000000301 -0.000000355 0.000000031 20 6 -0.000000162 0.000000885 0.000000178 21 6 0.000000152 -0.000000949 0.000001766 22 6 0.000000340 -0.000001164 -0.000000844 23 6 -0.000000153 0.000000317 -0.000000176 24 6 0.000000041 -0.000000065 -0.000000607 25 6 -0.000000331 0.000000141 0.000002476 26 6 0.000000197 -0.000000451 -0.000000677 27 6 -0.000000084 0.000000640 -0.000000325 28 6 0.000000083 -0.000000080 -0.000000506 29 6 -0.000000130 0.000000991 -0.000000149 30 6 -0.000000088 0.000000671 -0.000000360 31 6 -0.000000141 0.000000968 -0.000000178 32 1 0.000000165 -0.000000621 -0.000000943 33 1 0.000000009 -0.000000642 0.000000643 34 1 0.000000115 -0.000001190 0.000000390 35 1 -0.000000031 0.000000927 -0.000001085 36 1 0.000000018 0.000000657 -0.000001276 37 1 0.000000105 0.000000313 -0.000001803 38 1 -0.000000127 0.000000664 0.000000807 39 1 -0.000000182 0.000001209 0.000000294 40 1 0.000000104 -0.000000848 -0.000000259 41 1 -0.000000254 0.000001414 0.000000275 42 1 0.000000033 -0.000001421 0.000001616 43 1 0.000000309 -0.000001597 -0.000000957 44 1 -0.000000290 0.000000437 0.000002705 45 1 0.000000214 -0.000000997 -0.000000921 46 1 -0.000000107 0.000000888 -0.000000180 47 1 0.000000115 -0.000000341 -0.000000706 48 1 -0.000000216 0.000001561 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000743 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 0.000000044 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 20 102 DE= -7.73D-12 DEPred=-3.05D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00133 0.00282 0.00317 0.00329 0.00558 Eigenvalues --- 0.00626 0.01000 0.01184 0.01525 0.01649 Eigenvalues --- 0.01831 0.01867 0.02004 0.02111 0.02122 Eigenvalues --- 0.02174 0.02186 0.02208 0.02213 0.02228 Eigenvalues --- 0.02230 0.02238 0.02245 0.02264 0.02278 Eigenvalues --- 0.02303 0.02310 0.02342 0.02475 0.02496 Eigenvalues --- 0.02551 0.02828 0.02928 0.03527 0.03969 Eigenvalues --- 0.04942 0.04965 0.05282 0.05473 0.05600 Eigenvalues --- 0.05676 0.05896 0.06065 0.06580 0.06957 Eigenvalues --- 0.07519 0.08281 0.08334 0.09474 0.12395 Eigenvalues --- 0.13759 0.14359 0.15252 0.15855 0.15989 Eigenvalues --- 0.15994 0.15995 0.15999 0.16003 0.16012 Eigenvalues --- 0.16016 0.16062 0.16146 0.16661 0.16890 Eigenvalues --- 0.17956 0.19294 0.20896 0.21932 0.22269 Eigenvalues --- 0.22639 0.22787 0.23306 0.23785 0.24079 Eigenvalues --- 0.24344 0.24658 0.24808 0.24964 0.25058 Eigenvalues --- 0.25208 0.25837 0.26196 0.26856 0.27875 Eigenvalues --- 0.28000 0.28976 0.29730 0.31340 0.31675 Eigenvalues --- 0.32290 0.32681 0.33975 0.34561 0.34642 Eigenvalues --- 0.34752 0.34838 0.34879 0.34995 0.35228 Eigenvalues --- 0.35491 0.35509 0.35526 0.35623 0.35691 Eigenvalues --- 0.35732 0.35786 0.35829 0.36032 0.36165 Eigenvalues --- 0.36390 0.40107 0.42128 0.42704 0.42825 Eigenvalues --- 0.43139 0.44192 0.45028 0.45820 0.46488 Eigenvalues --- 0.46809 0.47116 0.47681 0.48077 0.48444 Eigenvalues --- 0.48895 0.49493 0.50068 0.51130 0.52046 Eigenvalues --- 0.52978 0.53500 0.55479 0.56422 0.61632 Eigenvalues --- 0.63235 0.67198 1.29634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.18814997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32745517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 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0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 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D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.237062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756095 2.566255 2 9 0 -3.543375 -1.064385 1.751927 3 9 0 -7.013231 -1.084952 -1.384316 4 8 0 -0.862910 0.247582 -1.285247 5 7 0 -2.102839 2.038667 0.692608 6 7 0 1.537941 -1.033569 0.245862 7 7 0 -1.813301 2.731614 -0.432899 8 7 0 -3.461612 3.752091 0.709126 9 7 0 8.616627 1.011401 -1.643838 10 6 0 -1.550181 -0.226200 -0.152443 11 6 0 -0.892484 -1.580444 0.255434 12 6 0 -1.404827 0.801795 0.992767 13 6 0 -3.031918 -0.458068 -0.478802 14 6 0 -0.804417 -2.536420 -0.938013 15 6 0 0.471515 -1.408363 0.874413 16 6 0 -3.957968 -0.864479 0.476870 17 6 0 -3.518070 -0.274841 -1.772114 18 6 0 2.642577 -0.990300 1.071787 19 6 0 -5.295658 -1.082347 0.208423 20 6 0 -4.853734 -0.481096 -2.094457 21 6 0 -3.089105 2.662039 1.353772 22 6 0 2.397829 -1.348128 2.366192 23 6 0 -5.720273 -0.881221 -1.093521 24 6 0 3.937120 -0.570120 0.504542 25 6 0 -2.655569 3.746362 -0.377909 26 6 0 5.120660 -0.636221 1.247372 27 6 0 3.989579 -0.091540 -0.808279 28 6 0 6.324527 -0.230092 0.700038 29 6 0 5.189430 0.316229 -1.365534 30 6 0 6.364482 0.249953 -0.612518 31 6 0 7.610686 0.671300 -1.184003 32 1 0 -1.541922 -2.019597 1.017015 33 1 0 -0.345638 1.026685 1.126222 34 1 0 -1.811764 0.414556 1.925191 35 1 0 -0.142170 -2.124466 -1.698779 36 1 0 -1.790177 -2.697964 -1.378309 37 1 0 -0.409433 -3.502359 -0.615963 38 1 0 -1.040486 1.204206 -1.362719 39 1 0 -2.815934 0.030263 -2.537552 40 1 0 -5.977901 -1.396731 0.987591 41 1 0 -5.224097 -0.337076 -3.102001 42 1 0 -3.493163 2.294145 2.286059 43 1 0 3.083713 -1.389020 3.198404 44 1 0 -2.683337 4.505136 -1.146742 45 1 0 5.108743 -1.015535 2.262764 46 1 0 3.072979 -0.043807 -1.382706 47 1 0 7.237120 -0.285548 1.282064 48 1 0 5.221862 0.687780 -2.383252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416271 0.000000 3 F 8.729054 4.677215 0.000000 4 O 4.628559 4.258001 6.293799 0.000000 5 N 5.099232 3.581373 6.179204 2.942333 0.000000 6 N 2.557395 5.299902 8.705324 3.122456 4.784715 7 N 5.971807 4.709165 6.520019 2.792876 1.353061 8 N 7.173344 4.928748 6.355587 4.797120 2.186860 9 N 9.348712 12.794755 15.771953 9.517018 11.019129 10 C 3.870995 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087561 6.355930 2.390869 3.841100 12 C 3.691373 2.938084 6.376875 2.406278 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910168 14 C 3.908871 4.111515 6.391817 2.806183 5.027549 15 C 1.748212 4.124039 7.824825 3.031003 4.306086 16 C 5.219902 1.355589 3.584306 3.731102 3.452000 17 C 6.257889 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223671 9.963735 4.401863 5.642463 19 C 6.516362 2.335213 2.342410 4.863025 4.491019 20 C 7.393018 4.105111 2.352099 4.136722 4.656647 21 C 5.972025 3.775067 6.077486 4.213071 1.341063 22 C 1.717333 5.979611 10.134280 5.148954 5.875992 23 C 7.477729 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599873 11.123984 5.187704 6.581963 25 C 7.105389 5.335512 6.583591 4.034643 2.089913 26 C 4.708383 8.689269 12.424108 6.557315 7.722805 27 C 4.970608 8.015390 11.062573 4.887654 6.626312 28 C 6.081071 9.958816 13.526682 7.471867 8.727418 29 C 6.287751 9.374783 12.282858 6.053263 7.770453 30 C 6.763470 10.270527 13.466286 7.258634 8.752050 31 C 8.193880 11.663849 14.730360 8.484788 9.987189 32 H 2.772093 2.336309 6.047741 3.301752 4.109669 33 H 3.316603 3.871641 7.430923 2.586456 2.073617 34 H 3.412163 2.283805 6.344811 3.351883 2.059544 35 H 4.371204 4.959772 6.956361 2.513382 5.186004 36 H 4.780909 3.942164 5.466455 3.089455 5.179009 37 H 3.808024 4.623009 7.074205 3.836098 5.939946 38 H 5.232246 4.594777 6.396436 0.976045 2.459531 39 H 6.472763 4.486318 4.493436 2.330192 3.869900 40 H 6.911898 2.573243 2.606734 5.833754 5.187010 41 H 8.350656 5.187911 2.590514 4.760500 5.457606 42 H 5.866601 3.401109 6.105803 4.884760 2.130107 43 H 2.453444 6.790875 11.092433 6.193338 6.702864 44 H 8.044889 6.337311 7.074851 4.632484 3.131079 45 H 4.439776 8.667323 12.658920 7.060063 7.987519 46 H 4.895006 7.392134 10.139804 3.947864 5.952539 47 H 6.782489 10.818800 14.519681 8.513860 9.642836 48 H 7.109290 9.848815 12.403143 6.198697 8.058353 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.936331 2.250005 0.000000 9 N 7.606619 10.639967 12.606811 0.000000 10 C 3.216674 2.982709 4.496962 10.349874 0.000000 11 C 2.491210 4.462685 5.936513 10.037334 1.559778 12 C 3.547719 2.433840 3.607640 10.364610 1.545770 13 C 4.662612 3.414851 4.395594 11.798527 1.534867 14 C 3.024361 5.387501 7.022757 10.091644 2.551549 15 C 1.293373 4.906003 6.490539 8.862262 2.557186 16 C 5.503361 4.284759 4.648981 12.889405 2.569217 17 C 5.496466 3.706549 4.730320 12.203349 2.549174 18 C 1.379943 5.997631 7.738405 6.860809 4.434163 19 C 6.833876 5.204268 5.194826 14.190360 3.858991 20 C 6.829043 4.725094 5.264784 13.560281 3.840554 21 C 6.024495 2.196521 1.320054 12.195672 3.602623 22 C 2.309579 6.497140 7.942994 7.766670 4.815499 23 C 7.382332 5.362222 5.460647 14.471750 4.324853 24 C 2.457184 6.696834 8.571149 5.386514 5.537181 25 C 6.389237 1.319905 1.353287 11.668118 4.129644 26 C 3.741227 7.889578 9.654138 4.826546 6.828449 27 C 2.830046 6.464096 8.520344 4.829514 5.580071 28 C 4.874757 8.733814 10.565339 3.505536 7.920718 29 C 4.213303 7.466066 9.536765 3.508047 6.869365 30 C 5.067518 8.547927 10.514934 2.591444 7.942309 31 C 6.467559 9.675774 11.647790 1.157166 9.262349 32 H 3.324528 4.974928 6.090352 10.929922 2.141021 33 H 2.927037 2.737093 4.160661 9.380600 2.157690 34 H 4.017180 3.305957 3.916625 11.038366 2.189876 35 H 2.791855 5.289296 7.165935 9.303397 2.824370 36 H 4.060113 5.511321 6.982427 11.051311 2.769470 37 H 3.260358 6.392714 7.981147 10.143979 3.499911 38 H 3.774050 1.948021 4.079965 9.663127 1.941808 39 H 5.275922 3.568211 4.980946 11.509335 2.712314 40 H 7.561080 6.033648 5.737562 15.024106 4.719589 41 H 7.577496 5.307965 5.861086 13.982498 4.712732 42 H 6.367739 3.225841 2.147864 12.795958 4.009190 43 H 3.351606 7.358447 8.687279 7.734498 5.835520 44 H 7.101816 2.100456 2.148729 11.838178 4.965704 45 H 4.101078 8.320001 9.929503 5.628078 7.127239 46 H 2.447080 5.699196 7.841268 5.649220 4.787528 47 H 5.840710 9.693013 11.449614 3.485114 8.903819 48 H 4.842164 7.581204 9.713677 3.489397 7.188354 11 12 13 14 15 11 C 0.000000 12 C 2.545823 0.000000 13 C 2.525076 2.529860 0.000000 14 C 1.531653 3.902829 3.080938 0.000000 15 C 1.507727 2.901631 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839553 4.480421 17 C 3.565004 3.642733 1.393762 3.629652 4.919935 18 C 3.675779 4.427112 5.906563 4.279199 2.219739 19 C 4.431507 4.393603 2.446737 4.857972 5.814647 20 C 4.735194 4.803303 2.435136 4.686010 6.167033 21 C 4.902056 2.535276 3.618932 6.123402 5.429178 22 C 3.916048 4.579155 6.194219 4.752282 2.437154 23 C 5.061239 5.080179 2.790016 5.189365 6.518350 24 C 4.940433 5.536868 7.038963 5.331929 3.584671 25 C 5.646632 3.480457 4.222446 6.573722 6.157772 26 C 6.167122 6.686904 8.335223 6.594937 4.727563 27 C 5.213718 5.756859 7.038773 5.382998 4.116097 28 C 7.355703 7.803422 9.433170 7.669694 5.972979 29 C 6.573780 7.020084 8.305203 6.651811 5.500028 30 C 7.534404 7.952586 9.423986 7.698242 6.299844 31 C 8.913261 9.275496 10.725568 9.009103 7.715558 32 H 1.092992 2.824825 2.626010 2.152476 2.108998 33 H 2.802576 1.090993 3.463624 4.143339 2.580815 34 H 2.759201 1.088562 2.833625 4.233314 3.104921 35 H 2.162840 4.171537 3.551883 1.089514 2.740571 36 H 2.173435 4.244857 2.714437 1.091642 3.442830 37 H 2.164816 4.701549 4.020442 1.092139 2.717004 38 H 3.224065 2.417228 2.740487 3.772053 3.757183 39 H 3.754305 3.879385 2.126868 3.632160 4.951613 40 H 5.141135 5.074105 3.422019 5.636646 6.450419 41 H 5.619716 5.714103 3.420740 5.390132 7.028479 42 H 5.089146 2.874172 3.928343 6.399871 5.605353 43 H 4.950541 5.459991 7.196489 5.791720 3.496410 44 H 6.496733 4.463947 5.020065 7.290914 7.000546 45 H 6.353205 6.880564 8.607979 6.893730 4.856512 46 H 4.557373 5.138936 6.185339 4.630882 3.704620 47 H 8.295853 8.714887 10.420343 8.640688 6.870248 48 H 7.035106 7.437977 8.547794 6.985715 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628495 6.822992 0.000000 19 C 1.381645 2.781081 7.985577 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736336 4.310503 6.802298 4.494566 4.988336 22 C 6.648280 7.298999 1.365074 7.994770 8.557704 23 C 2.360535 2.382831 8.639312 1.384128 1.383062 24 C 7.900622 7.800654 1.474503 9.251716 9.167433 25 C 4.866902 4.342555 7.253132 5.534463 5.064570 26 C 9.114124 9.158359 2.509402 10.477505 10.520476 27 C 8.087803 7.571484 2.481296 9.393136 8.944842 28 C 10.304464 10.148411 3.777946 11.661764 11.525005 29 C 9.405500 8.737003 3.759523 10.694411 10.101100 30 C 10.439430 9.964181 4.269390 11.764686 11.339266 31 C 11.787743 11.184376 5.703649 13.099154 12.550646 32 H 2.731911 3.837782 4.309580 3.952568 4.797535 33 H 4.128812 4.489838 3.605636 5.458302 5.741873 34 H 2.887864 4.129990 4.747954 4.162395 5.119897 35 H 4.569610 3.850090 4.088664 5.593020 5.005604 36 H 3.391559 3.002036 5.344941 4.173288 3.848734 37 H 4.554646 4.627870 4.298105 5.514641 5.573670 38 H 4.021846 2.914379 4.930276 5.079695 4.232794 39 H 3.345376 1.082579 6.623006 3.863588 2.147197 40 H 2.150408 3.863338 8.630464 1.082310 3.406047 41 H 3.832695 2.164024 8.929264 3.394033 1.083077 42 H 3.669620 4.803028 7.064654 4.355026 5.361160 43 H 7.567507 8.338524 2.208185 8.902128 9.583411 44 H 5.752701 4.892449 7.967876 6.315114 5.520082 45 H 9.242158 9.552526 2.738802 10.605486 10.886778 46 H 7.318862 6.606583 2.665638 8.581628 7.970608 47 H 11.238928 11.180440 4.653034 12.603893 12.554995 48 H 9.739563 8.813996 4.626657 10.975807 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871163 0.000000 23 C 5.046483 8.836923 0.000000 24 C 7.780480 2.537805 9.793662 0.000000 25 C 2.088642 7.682496 5.596341 7.929330 0.000000 26 C 8.848167 3.028593 11.093495 1.398905 9.072943 27 C 7.897115 3.766954 9.746086 1.398316 7.685876 28 C 9.869562 4.409652 12.195001 2.419412 9.880095 29 C 9.023945 4.948626 10.978593 2.418901 8.618888 30 C 9.952625 5.211613 12.147108 2.795073 9.676840 31 C 11.175369 6.622375 13.421363 4.229350 10.747176 32 H 4.942155 4.218150 4.817559 5.690651 6.035917 33 H 3.201995 3.834563 6.119973 4.612839 3.872316 34 H 2.647508 4.584999 5.105694 6.003123 4.137295 35 H 6.396337 4.855747 5.746932 4.889909 6.521387 36 H 6.154764 5.777780 4.339045 6.393338 6.578681 37 H 7.004306 4.627600 5.941671 5.361537 7.592480 38 H 3.701546 5.678133 5.130485 5.604592 3.168738 39 H 4.705663 7.289032 3.369156 7.430916 4.301065 40 H 4.995282 8.488566 2.159433 9.961137 6.273267 41 H 5.779861 9.434888 2.139223 9.848317 5.540079 42 H 1.080634 6.926497 5.144369 8.160081 3.147575 43 H 7.610350 1.079206 9.807581 2.942073 8.491261 44 H 3.132766 8.509974 6.183742 8.503847 1.080562 45 H 9.030809 2.733197 11.338001 2.159268 9.483319 46 H 7.265066 4.026328 8.837770 2.141366 6.941992 47 H 10.738917 5.071799 13.186822 3.402283 10.810971 48 H 9.323905 5.888743 11.129038 3.401798 8.685058 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135683 8.073650 7.512904 8.385551 33 H 5.714923 4.877174 6.800899 6.111512 6.975116 34 H 7.044293 6.433006 8.253230 7.736618 8.562596 35 H 6.212250 4.690110 7.152702 5.873160 7.011016 36 H 7.674937 6.365844 8.732603 7.602661 8.704891 37 H 6.501438 5.569738 7.601698 6.818412 7.743758 38 H 6.939702 5.223784 7.781748 6.292882 7.503796 39 H 8.818127 7.022836 9.700402 8.095755 9.382646 40 H 11.127619 10.211725 12.360966 11.540395 12.554136 41 H 11.225886 9.498067 12.158851 10.577508 11.867489 42 H 9.157721 8.441436 10.260326 9.624641 10.476337 43 H 2.919312 4.307848 4.252978 5.307678 5.288932 44 H 9.647160 8.109981 10.342853 8.920498 10.012742 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292559 3.274577 0.000000 34 H 9.925501 2.612030 1.778364 0.000000 35 H 8.257607 3.057096 4.236954 4.729412 0.000000 36 H 9.988290 2.501877 4.715122 4.538872 1.774128 37 H 9.058941 2.479462 4.852990 4.875061 1.772713 38 H 8.669412 4.038252 2.590204 3.468252 3.464096 39 H 10.533633 4.296507 4.529730 4.590437 3.534885 40 H 13.915541 4.479591 6.133070 4.638594 6.465442 41 H 13.016420 5.775429 6.598263 6.122224 5.566846 42 H 11.746081 4.901651 3.585888 2.547584 6.828778 43 H 6.629019 5.152920 4.678677 5.370256 5.910126 44 H 10.984835 6.968272 4.767686 5.189341 7.121370 45 H 4.580976 6.840422 5.934025 7.074781 6.670504 46 H 4.598005 5.564145 4.373513 5.917178 3.842684 47 H 2.671441 8.952584 7.697042 9.098684 8.168290 48 H 2.673004 8.039930 6.590016 8.252831 6.095085 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973564 4.807040 0.000000 39 H 3.136757 4.686488 2.431170 0.000000 40 H 4.982742 6.165460 6.055320 4.945804 0.000000 41 H 4.509624 6.275380 4.785734 2.500558 4.291370 42 H 6.422531 7.178481 4.529589 5.371315 4.634922 43 H 6.812814 5.587277 6.673656 8.349933 9.327411 44 H 7.261957 8.341005 3.693474 4.687902 7.088128 45 H 7.980167 6.702359 7.475586 9.324013 11.166245 46 H 5.540294 4.967562 4.298666 6.001537 9.453419 47 H 9.715423 8.510003 8.816633 10.758861 13.264925 48 H 7.851234 7.238236 6.365939 8.066120 11.880339 41 42 43 44 45 41 H 0.000000 42 H 6.241046 0.000000 43 H 10.479570 7.592982 0.000000 44 H 5.807368 4.162743 9.320957 0.000000 45 H 11.662271 9.216686 2.261782 10.139973 0.000000 46 H 8.478411 7.876553 4.774545 7.340555 4.286961 47 H 13.210019 11.081597 4.705401 11.281189 2.454515 48 H 10.520693 10.016713 6.327690 8.865288 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748640 0.0628850 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428271923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2491 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000310 -0.000001373 -0.000000827 2 9 0.000000202 -0.000001214 -0.000000020 3 9 -0.000000101 0.000000382 -0.000000027 4 8 0.000000005 0.000000604 0.000000334 5 7 0.000000053 -0.000000257 0.000001393 6 7 -0.000000128 -0.000000177 -0.000000607 7 7 -0.000000235 0.000000260 0.000001905 8 7 -0.000000119 -0.000000691 0.000002582 9 7 -0.000000287 0.000001226 -0.000000043 10 6 -0.000000128 -0.000000073 0.000000080 11 6 0.000000073 -0.000000286 -0.000000912 12 6 0.000000068 -0.000000744 0.000000671 13 6 0.000000080 0.000000092 0.000000026 14 6 -0.000000032 0.000000584 -0.000001183 15 6 0.000000222 -0.000000358 -0.000000887 16 6 0.000000172 -0.000000358 -0.000000406 17 6 -0.000000130 0.000000746 0.000000148 18 6 0.000000367 -0.000000405 -0.000000619 19 6 -0.000000222 -0.000000433 -0.000000280 20 6 -0.000000117 0.000000894 0.000000142 21 6 -0.000000276 -0.000000925 0.000001638 22 6 0.000000158 -0.000001194 -0.000000951 23 6 0.000000096 0.000000293 0.000000270 24 6 0.000000075 -0.000000115 -0.000000532 25 6 -0.000000068 -0.000000012 0.000001934 26 6 0.000000012 -0.000000389 -0.000000716 27 6 -0.000000045 0.000000585 -0.000000321 28 6 0.000000028 -0.000000115 -0.000000535 29 6 -0.000000265 0.000000987 -0.000000279 30 6 -0.000000114 0.000000568 -0.000000218 31 6 0.000000137 0.000001194 -0.000000299 32 1 0.000000208 -0.000000658 -0.000000907 33 1 0.000000054 -0.000000647 0.000000596 34 1 0.000000172 -0.000001046 0.000000444 35 1 -0.000000023 0.000000882 -0.000001106 36 1 0.000000030 0.000000651 -0.000001267 37 1 0.000000149 0.000000297 -0.000001850 38 1 -0.000000289 0.000000670 0.000000737 39 1 -0.000000242 0.000001251 0.000000267 40 1 0.000000187 -0.000000834 -0.000000207 41 1 -0.000000198 0.000001421 0.000000271 42 1 0.000000117 -0.000001408 0.000001539 43 1 0.000000321 -0.000001599 -0.000000926 44 1 -0.000000373 0.000000556 0.000002725 45 1 0.000000259 -0.000000950 -0.000000881 46 1 -0.000000078 0.000000916 -0.000000245 47 1 0.000000140 -0.000000345 -0.000000621 48 1 -0.000000224 0.000001546 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000000744 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 0.000000057 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 20 103 DE= 1.77D-11 DEPred=-2.24D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00187 0.00276 0.00298 0.00344 0.00563 Eigenvalues --- 0.00626 0.01007 0.01199 0.01526 0.01655 Eigenvalues --- 0.01838 0.01891 0.02003 0.02113 0.02122 Eigenvalues --- 0.02174 0.02185 0.02209 0.02212 0.02228 Eigenvalues --- 0.02231 0.02238 0.02246 0.02264 0.02278 Eigenvalues --- 0.02304 0.02310 0.02341 0.02471 0.02503 Eigenvalues --- 0.02555 0.02820 0.02927 0.03546 0.03972 Eigenvalues --- 0.04950 0.05009 0.05334 0.05477 0.05600 Eigenvalues --- 0.05663 0.05894 0.06068 0.06594 0.06946 Eigenvalues --- 0.07522 0.08299 0.08331 0.09460 0.12376 Eigenvalues --- 0.13385 0.14484 0.15223 0.15847 0.15986 Eigenvalues --- 0.15991 0.15995 0.16000 0.16002 0.16012 Eigenvalues --- 0.16016 0.16052 0.16150 0.16640 0.16875 Eigenvalues --- 0.17985 0.19395 0.20986 0.21940 0.22066 Eigenvalues --- 0.22596 0.22768 0.23264 0.23789 0.24072 Eigenvalues --- 0.24324 0.24652 0.24821 0.24901 0.24998 Eigenvalues --- 0.25218 0.25828 0.26193 0.26821 0.27798 Eigenvalues --- 0.27966 0.28959 0.29679 0.31344 0.31743 Eigenvalues --- 0.32315 0.32872 0.33830 0.34548 0.34643 Eigenvalues --- 0.34739 0.34842 0.34906 0.34994 0.35258 Eigenvalues --- 0.35500 0.35508 0.35540 0.35622 0.35693 Eigenvalues --- 0.35735 0.35775 0.35827 0.36026 0.36184 Eigenvalues --- 0.36344 0.39630 0.42108 0.42518 0.42886 Eigenvalues --- 0.43075 0.43738 0.45087 0.45807 0.46420 Eigenvalues --- 0.46872 0.47099 0.47635 0.48065 0.48492 Eigenvalues --- 0.48936 0.49436 0.50148 0.51083 0.52112 Eigenvalues --- 0.52901 0.53632 0.55483 0.56433 0.61540 Eigenvalues --- 0.62918 0.66983 1.29555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.88855957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86975670D-03 Quartic linear search produced a step of -0.69893. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 0.00000 1.79332 A9 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94214 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 -0.00000 1.89087 A36 1.98288 0.00000 -0.00000 0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 -0.00000 0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 0.00000 2.09147 A54 1.92902 0.00000 -0.00000 0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 0.00000 1.92372 A58 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 0.00000 2.08478 A65 2.07484 0.00000 -0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 -0.00000 0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 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0.00000 0.00129 D10 -0.98770 -0.00000 -0.00000 0.00000 -0.00000 -0.98770 D11 1.09961 -0.00000 -0.00001 0.00000 -0.00000 1.09961 D12 -3.12181 -0.00000 -0.00001 0.00000 -0.00000 -3.12181 D13 2.11497 -0.00000 -0.00001 0.00000 -0.00001 2.11496 D14 -2.08090 -0.00000 -0.00002 0.00000 -0.00001 -2.08091 D15 -0.01913 -0.00000 -0.00002 0.00000 -0.00001 -0.01914 D16 -0.00585 -0.00000 -0.00000 0.00000 -0.00000 -0.00586 D17 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D18 -3.11188 0.00000 0.00001 -0.00000 0.00001 -3.11187 D19 0.03483 0.00000 0.00001 -0.00000 0.00001 0.03484 D20 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D21 -3.12217 -0.00000 -0.00000 -0.00000 -0.00000 -3.12217 D22 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D23 -3.13353 -0.00000 -0.00000 0.00000 -0.00000 -3.13353 D24 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D26 0.00752 0.00000 0.00000 -0.00000 0.00000 0.00752 D27 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 -0.00000 0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D30 -0.90061 -0.00000 -0.00001 0.00000 -0.00000 -0.90062 D31 1.26411 -0.00000 -0.00001 0.00000 -0.00000 1.26411 D32 -2.97023 -0.00000 -0.00001 0.00000 -0.00000 -2.97023 D33 -2.96996 -0.00000 -0.00001 0.00000 -0.00000 -2.96996 D34 -0.80524 -0.00000 -0.00001 0.00000 -0.00000 -0.80524 D35 1.24361 -0.00000 -0.00001 0.00000 -0.00000 1.24361 D36 1.19271 -0.00000 -0.00001 0.00000 -0.00000 1.19271 D37 -2.92575 -0.00000 -0.00001 0.00000 -0.00000 -2.92575 D38 -0.87690 -0.00000 -0.00001 0.00000 -0.00000 -0.87691 D39 1.17505 0.00000 0.00000 0.00000 0.00001 1.17505 D40 -0.91071 -0.00000 0.00001 0.00000 0.00001 -0.91070 D41 -3.01252 -0.00000 0.00000 0.00000 0.00001 -3.01251 D42 -3.05807 0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 0.00000 0.00000 0.00000 0.00001 1.13937 D44 -0.96245 0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94853 0.00000 0.00000 0.00000 0.00001 -0.94852 D46 -3.03428 -0.00000 0.00001 0.00000 0.00001 -3.03427 D47 1.14709 -0.00000 0.00000 0.00000 0.00001 1.14710 D48 -3.08592 -0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 -0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13955 -0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99549 0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 -0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 -0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 0.00000 -0.00000 0.00000 -0.00000 1.12322 D55 -0.97876 0.00000 -0.00000 0.00000 -0.00000 -0.97877 D56 -3.06948 0.00000 -0.00000 0.00000 -0.00000 -3.06949 D57 -1.07201 -0.00000 -0.00000 -0.00000 -0.00000 -1.07202 D58 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10918 D59 1.01847 -0.00000 -0.00000 0.00000 -0.00000 1.01846 D60 -3.11946 -0.00000 -0.00000 0.00000 -0.00000 -3.11947 D61 1.06174 -0.00000 -0.00000 0.00000 -0.00000 1.06173 D62 -1.02898 -0.00000 -0.00000 0.00000 -0.00000 -1.02899 D63 1.94742 -0.00000 -0.00002 0.00000 -0.00001 1.94740 D64 -1.22152 -0.00000 -0.00002 0.00001 -0.00001 -1.22153 D65 -2.15745 -0.00000 -0.00002 0.00000 -0.00001 -2.15747 D66 0.95680 -0.00000 -0.00002 0.00001 -0.00001 0.95678 D67 -0.09106 -0.00000 -0.00002 0.00000 -0.00001 -0.09107 D68 3.02319 -0.00000 -0.00002 0.00001 -0.00001 3.02318 D69 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D70 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D71 3.13705 -0.00000 -0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D74 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D75 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D76 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D77 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 -0.00000 0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 -0.00000 -0.00000 -0.00000 -0.00001 -3.13307 D87 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D88 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D89 -3.02419 -0.00000 -0.00003 -0.00002 -0.00005 -3.02424 D90 0.11829 -0.00000 -0.00003 -0.00002 -0.00005 0.11824 D91 0.12377 -0.00000 -0.00004 -0.00002 -0.00006 0.12371 D92 -3.01694 -0.00000 -0.00004 -0.00002 -0.00005 -3.01699 D93 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D94 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 -0.00000 -0.00001 0.01479 D103 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 -0.00000 -0.00001 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.312765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756078 2.566252 2 9 0 -3.543378 -1.064392 1.751920 3 9 0 -7.013224 -1.084955 -1.384334 4 8 0 -0.862909 0.247606 -1.285237 5 7 0 -2.102854 2.038667 0.692632 6 7 0 1.537947 -1.033566 0.245856 7 7 0 -1.813323 2.731626 -0.432869 8 7 0 -3.461648 3.752074 0.709160 9 7 0 8.616645 1.011353 -1.643853 10 6 0 -1.550181 -0.226189 -0.152438 11 6 0 -0.892480 -1.580435 0.255427 12 6 0 -1.404833 0.801797 0.992780 13 6 0 -3.031916 -0.458061 -0.478804 14 6 0 -0.804410 -2.536400 -0.938028 15 6 0 0.471519 -1.408354 0.874408 16 6 0 -3.957968 -0.864480 0.476863 17 6 0 -3.518064 -0.274829 -1.772117 18 6 0 2.642581 -0.990294 1.071784 19 6 0 -5.295656 -1.082351 0.208411 20 6 0 -4.853727 -0.481087 -2.094464 21 6 0 -3.089130 2.662021 1.353797 22 6 0 2.397830 -1.348116 2.366190 23 6 0 -5.720268 -0.881220 -1.093534 24 6 0 3.937126 -0.570122 0.504538 25 6 0 -2.655602 3.746362 -0.377874 26 6 0 5.120655 -0.636164 1.247391 27 6 0 3.989600 -0.091610 -0.808307 28 6 0 6.324526 -0.230047 0.700054 29 6 0 5.189454 0.316148 -1.365565 30 6 0 6.364494 0.249928 -0.612527 31 6 0 7.610702 0.671262 -1.184015 32 1 0 -1.541916 -2.019596 1.017005 33 1 0 -0.345645 1.026693 1.126234 34 1 0 -1.811765 0.414549 1.925203 35 1 0 -0.142167 -2.124437 -1.698792 36 1 0 -1.790171 -2.697947 -1.378322 37 1 0 -0.409420 -3.502340 -0.615986 38 1 0 -1.040495 1.204228 -1.362705 39 1 0 -2.815928 0.030283 -2.537551 40 1 0 -5.977900 -1.396741 0.987576 41 1 0 -5.224087 -0.337063 -3.102010 42 1 0 -3.493185 2.294115 2.286082 43 1 0 3.083712 -1.389010 3.198403 44 1 0 -2.683378 4.505143 -1.146701 45 1 0 5.108728 -1.015420 2.262804 46 1 0 3.073008 -0.043920 -1.382751 47 1 0 7.237110 -0.285457 1.282099 48 1 0 5.221895 0.687645 -2.383302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416270 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628550 4.258001 6.293800 0.000000 5 N 5.099217 3.581365 6.179202 2.942334 0.000000 6 N 2.557395 5.299909 8.705325 3.122460 4.784731 7 N 5.971796 4.709155 6.520011 2.792879 1.353061 8 N 7.173329 4.928729 6.355569 4.797120 2.186860 9 N 9.348713 12.794770 15.771958 9.517030 11.019174 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087564 6.355929 2.390868 3.841100 12 C 3.691359 2.938083 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111517 6.391812 2.806183 5.027549 15 C 1.748212 4.124043 7.824824 3.031001 4.306088 16 C 5.219900 1.355589 3.584306 3.731101 3.451994 17 C 6.257884 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223678 9.963737 4.401863 5.642474 19 C 6.516362 2.335213 2.342410 4.863025 4.491014 20 C 7.393014 4.105110 2.352099 4.136722 4.656648 21 C 5.972009 3.775050 6.077476 4.213070 1.341063 22 C 1.717333 5.979614 10.134280 5.148948 5.875990 23 C 7.477727 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599882 11.123986 5.187708 6.581985 25 C 7.105377 5.335496 6.583574 4.034644 2.089913 26 C 4.708383 8.689269 12.424107 6.557309 7.722795 27 C 4.970610 8.015411 11.062580 4.887676 6.626379 28 C 6.081072 9.958819 13.526682 7.471864 8.727420 29 C 6.287752 9.374804 12.282866 6.053284 7.770521 30 C 6.763471 10.270540 13.466290 7.258644 8.752087 31 C 8.193882 11.663863 14.730364 8.484799 9.987230 32 H 2.772094 2.336314 6.047743 3.301752 4.109667 33 H 3.316592 3.871642 7.430923 2.586451 2.073617 34 H 3.412146 2.283808 6.344819 3.351883 2.059544 35 H 4.371213 4.959772 6.956352 2.513381 5.186004 36 H 4.780914 3.942164 5.466449 3.089459 5.179009 37 H 3.808036 4.623015 7.074203 3.836097 5.939946 38 H 5.232239 4.594773 6.396430 0.976045 2.459534 39 H 6.472757 4.486318 4.493435 2.330193 3.869905 40 H 6.911899 2.573242 2.606734 5.833754 5.187003 41 H 8.350651 5.187911 2.590514 4.760501 5.457609 42 H 5.866583 3.401090 6.105795 4.884759 2.130107 43 H 2.453444 6.790878 11.092432 6.193331 6.702860 44 H 8.044878 6.337296 7.074831 4.632486 3.131079 45 H 4.439776 8.667315 12.658917 7.060048 7.987478 46 H 4.895009 7.392164 10.139814 3.947903 5.952641 47 H 6.782488 10.818798 14.519679 8.513852 9.642819 48 H 7.109292 9.848843 12.403153 6.198728 8.058449 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936349 2.250005 0.000000 9 N 7.606619 10.640021 12.606878 0.000000 10 C 3.216680 2.982709 4.496958 10.349888 0.000000 11 C 2.491210 4.462686 5.936509 10.037334 1.559778 12 C 3.547732 2.433840 3.607640 10.364640 1.545770 13 C 4.662616 3.414847 4.395584 11.798537 1.534867 14 C 3.024356 5.387503 7.022752 10.091631 2.551548 15 C 1.293372 4.906007 6.490541 8.862263 2.557185 16 C 5.503366 4.284751 4.648963 12.889417 2.569216 17 C 5.496467 3.706548 4.730313 12.203355 2.549174 18 C 1.379944 5.997644 7.738421 6.860810 4.434166 19 C 6.833880 5.204258 5.194805 14.190370 3.858991 20 C 6.829043 4.725090 5.264774 13.560286 3.840554 21 C 6.024511 2.196521 1.320054 12.195727 3.602620 22 C 2.309579 6.497140 7.942995 7.766672 4.815496 23 C 7.382334 5.362215 5.460630 14.471757 4.324852 24 C 2.457185 6.696860 8.571179 5.386515 5.537188 25 C 6.389257 1.319905 1.353287 11.668184 4.129642 26 C 3.741230 7.889571 9.654131 4.826546 6.828445 27 C 2.830043 6.464172 8.520428 4.829514 5.580094 28 C 4.874759 8.733819 10.565348 3.505536 7.920718 29 C 4.213301 7.466146 9.536857 3.508047 6.869387 30 C 5.067518 8.547970 10.514987 2.591444 7.942321 31 C 6.467559 9.675823 11.647851 1.157166 9.262362 32 H 3.324527 4.974927 6.090345 10.929921 2.141021 33 H 2.927054 2.737093 4.160664 9.380632 2.157689 34 H 4.017189 3.305957 3.916624 11.038390 2.189877 35 H 2.791852 5.289297 7.165931 9.303385 2.824368 36 H 4.060109 5.511322 6.982420 11.051300 2.769472 37 H 3.260346 6.392715 7.981142 10.143953 3.499911 38 H 3.774063 1.948025 4.079966 9.663157 1.941808 39 H 5.275922 3.568214 4.980945 11.509340 2.712315 40 H 7.561084 6.033638 5.737537 15.024116 4.719589 41 H 7.577494 5.307963 5.861079 13.982499 4.712732 42 H 6.367752 3.225841 2.147864 12.796009 4.009187 43 H 3.351606 7.358446 8.687279 7.734502 5.835517 44 H 7.101837 2.100456 2.148729 11.838253 4.965702 45 H 4.101084 8.319964 9.929459 5.628077 7.127226 46 H 2.447074 5.699312 7.841389 5.649220 4.787564 47 H 5.840713 9.692999 11.449600 3.485115 8.903813 48 H 4.842160 7.581315 9.713803 3.489398 7.188384 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839552 4.480424 17 C 3.565001 3.642736 1.393762 3.629646 4.919933 18 C 3.675780 4.427119 5.906565 4.279198 2.219739 19 C 4.431508 4.393604 2.446737 4.857970 5.814648 20 C 4.735191 4.803305 2.435136 4.686003 6.167031 21 C 4.902053 2.535276 3.618924 6.123397 5.429180 22 C 3.916048 4.579151 6.194217 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189360 6.518350 24 C 4.940433 5.536882 7.038968 5.331923 3.584672 25 C 5.646630 3.480457 4.222436 6.573719 6.157775 26 C 6.167125 6.686894 8.335220 6.594949 4.727565 27 C 5.213715 5.756908 7.038789 5.382969 4.116095 28 C 7.355706 7.803421 9.433170 7.669700 5.972981 29 C 6.573777 7.020132 8.305219 6.651783 5.500027 30 C 7.534404 7.952611 9.423994 7.698232 6.299845 31 C 8.913261 9.275524 10.725577 9.009091 7.715559 32 H 1.092992 2.824825 2.626011 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143340 2.580819 34 H 2.759202 1.088562 2.833631 4.233314 3.104920 35 H 2.162840 4.171537 3.551877 1.089514 2.740572 36 H 2.173435 4.244858 2.714435 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717003 38 H 3.224066 2.417230 2.740482 3.772053 3.757185 39 H 3.754302 3.879389 2.126868 3.632153 4.951610 40 H 5.141137 5.074105 3.422019 5.636645 6.450422 41 H 5.619713 5.714106 3.420740 5.390124 7.028476 42 H 5.089142 2.874171 3.928337 6.399865 5.605353 43 H 4.950541 5.459986 7.196487 5.791723 3.496410 44 H 6.496733 4.463948 5.020055 7.290912 7.000550 45 H 6.353212 6.880531 8.607970 6.893759 4.856517 46 H 4.557367 5.139011 6.185364 4.630832 3.704618 47 H 8.295857 8.714872 10.420339 8.640703 6.870250 48 H 7.035102 7.438043 8.547816 6.985674 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822991 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736322 4.310500 6.802311 4.494552 4.988331 22 C 6.648280 7.298995 1.365074 7.994772 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900628 7.800655 1.474503 9.251721 9.167434 25 C 4.866887 4.342549 7.253148 5.534446 5.064559 26 C 9.114123 9.158355 2.509402 10.477505 10.520473 27 C 8.087819 7.571494 2.481297 9.393150 8.944849 28 C 10.304465 10.148409 3.777946 11.661765 11.525003 29 C 9.405517 8.737014 3.759524 10.694425 10.101107 30 C 10.439440 9.964185 4.269391 11.764694 11.339269 31 C 11.787754 11.184381 5.703650 13.099164 12.550650 32 H 2.731914 3.837782 4.309580 3.952571 4.797535 33 H 4.128813 4.489837 3.605647 5.458303 5.741873 34 H 2.887870 4.129997 4.747957 4.162401 5.119905 35 H 4.569606 3.850079 4.088666 5.593015 5.005592 36 H 3.391557 3.002031 5.344940 4.173284 3.848728 37 H 4.554648 4.627865 4.298099 5.514643 5.573665 38 H 4.021841 2.914374 4.930284 5.079689 4.232788 39 H 3.345376 1.082579 6.623004 3.863588 2.147196 40 H 2.150408 3.863338 8.630468 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669607 4.803027 7.064665 4.355013 5.361157 43 H 7.567508 8.338520 2.208185 8.902129 9.583408 44 H 5.752685 4.892441 7.967894 6.315094 5.520069 45 H 9.242151 9.552518 2.738803 10.605481 10.886773 46 H 7.318887 6.606600 2.665639 8.581648 7.970620 47 H 11.238925 11.180434 4.653034 12.603891 12.554991 48 H 9.739586 8.814012 4.626657 10.975826 10.147292 21 22 23 24 25 21 C 0.000000 22 C 6.871162 0.000000 23 C 5.046472 8.836922 0.000000 24 C 7.780505 2.537805 9.793665 0.000000 25 C 2.088642 7.682498 5.596326 7.929360 0.000000 26 C 8.848159 3.028591 11.093493 1.398905 9.072938 27 C 7.897189 3.766957 9.746095 1.398316 7.685962 28 C 9.869567 4.409651 12.195000 2.419412 9.880104 29 C 9.024023 4.948629 10.978602 2.418901 8.618980 30 C 9.952670 5.211615 12.147112 2.795073 9.676893 31 C 11.175420 6.622377 13.421369 4.229351 10.747237 32 H 4.942149 4.218150 4.817561 5.690650 6.035914 33 H 3.201998 3.834562 6.119973 4.612857 3.872318 34 H 2.647508 4.584991 5.105701 6.003133 4.137294 35 H 6.396333 4.855752 5.746924 4.889906 6.521385 36 H 6.154757 5.777782 4.339039 6.393335 6.578677 37 H 7.004302 4.627603 5.941669 5.361524 7.592478 38 H 3.701547 5.678133 5.130479 5.604607 3.168740 39 H 4.705664 7.289027 3.369156 7.430916 4.301064 40 H 4.995265 8.488569 2.159434 9.961143 6.273247 41 H 5.779859 9.434884 2.139224 9.848315 5.540071 42 H 1.080634 6.926495 5.144361 8.160103 3.147575 43 H 7.610348 1.079206 9.807580 2.942074 8.491262 44 H 3.132766 8.509978 6.183723 8.503881 1.080562 45 H 9.030766 2.733193 11.337996 2.159269 9.483279 46 H 7.265174 4.026332 8.837783 2.141366 6.942117 47 H 10.738901 5.071797 13.186819 3.402283 10.810959 48 H 9.324013 5.888747 11.129051 3.401798 8.685187 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512901 8.385550 33 H 5.714911 4.877232 6.800897 6.111567 6.975143 34 H 7.044279 6.433047 8.253225 7.736659 8.562616 35 H 6.212266 4.690079 7.152712 5.873131 7.011007 36 H 7.674949 6.365820 8.732610 7.602637 8.704882 37 H 6.501452 5.569690 7.601703 6.818365 7.743736 38 H 6.939698 5.223831 7.781751 6.292929 7.503821 39 H 8.818122 7.022844 9.700399 8.095764 9.382649 40 H 11.127619 10.211739 12.360968 11.540409 12.554145 41 H 11.225882 9.498070 12.158848 10.577511 11.867489 42 H 9.157711 8.441504 10.260328 9.624713 10.476377 43 H 2.919308 4.307853 4.252977 5.307684 5.288935 44 H 9.647158 8.110073 10.342865 8.920598 10.012802 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292589 3.274579 0.000000 34 H 9.925523 2.612031 1.778364 0.000000 35 H 8.257597 3.057096 4.236955 4.729412 0.000000 36 H 9.988280 2.501876 4.715124 4.538874 1.774128 37 H 9.058916 2.479463 4.852993 4.875063 1.772712 38 H 8.669440 4.038252 2.590203 3.468254 3.464095 39 H 10.533637 4.296507 4.529729 4.590443 3.534873 40 H 13.915551 4.479594 6.133071 4.638599 6.465438 41 H 13.016421 5.775428 6.598262 6.122232 5.566833 42 H 11.746128 4.901643 3.585891 2.547583 6.828773 43 H 6.629023 5.152919 4.678674 5.370247 5.910132 44 H 10.984904 6.968269 4.767688 5.189341 7.121368 45 H 4.580975 6.840428 5.933987 7.074744 6.670537 46 H 4.598005 5.564139 4.373603 5.917242 3.842627 47 H 2.671442 8.952587 7.697025 9.098666 8.168310 48 H 2.673004 8.039925 6.590091 8.252889 6.095041 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807039 0.000000 39 H 3.136754 4.686482 2.431166 0.000000 40 H 4.982739 6.165463 6.055314 4.945805 0.000000 41 H 4.509617 6.275373 4.785728 2.500557 4.291370 42 H 6.422523 7.178475 4.529590 5.371317 4.634905 43 H 6.812816 5.587280 6.673655 8.349928 9.327413 44 H 7.261954 8.341003 3.693476 4.687900 7.088106 45 H 7.980195 6.702400 7.475567 9.324005 11.166241 46 H 5.540251 4.967484 4.298742 6.001552 9.453439 47 H 9.715438 8.510022 8.816626 10.758856 13.264923 48 H 7.851197 7.238169 6.366005 8.066134 11.880358 41 42 43 44 45 41 H 0.000000 42 H 6.241045 0.000000 43 H 10.479566 7.592979 0.000000 44 H 5.807357 4.162743 9.320960 0.000000 45 H 11.662266 9.216641 2.261770 10.139934 0.000000 46 H 8.478417 7.876651 4.774552 7.340686 4.286962 47 H 13.210015 11.081580 4.705397 11.281179 2.454514 48 H 10.520699 10.016812 6.327697 8.865429 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424759119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1454 411. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000313 -0.000001344 -0.000000949 2 9 0.000000183 -0.000001164 -0.000000204 3 9 -0.000000053 0.000000377 -0.000000007 4 8 -0.000000098 0.000000614 0.000000216 5 7 -0.000000069 -0.000000568 0.000001416 6 7 0.000000057 -0.000000144 -0.000000728 7 7 -0.000000072 0.000000246 0.000001622 8 7 -0.000000063 -0.000000657 0.000002344 9 7 -0.000000116 0.000001281 -0.000000122 10 6 -0.000000009 -0.000000016 0.000000044 11 6 0.000000102 -0.000000238 -0.000000730 12 6 0.000000077 -0.000000680 0.000000601 13 6 0.000000017 0.000000102 0.000000068 14 6 0.000000044 0.000000464 -0.000001242 15 6 0.000000076 -0.000000453 -0.000000733 16 6 0.000000053 -0.000000454 -0.000000156 17 6 -0.000000169 0.000000795 0.000000135 18 6 0.000000209 -0.000000473 -0.000000623 19 6 0.000000030 -0.000000412 -0.000000163 20 6 -0.000000147 0.000000896 0.000000175 21 6 -0.000000159 -0.000000772 0.000001711 22 6 0.000000190 -0.000001118 -0.000000844 23 6 0.000000004 0.000000297 0.000000085 24 6 0.000000067 -0.000000065 -0.000000548 25 6 -0.000000338 0.000000111 0.000002333 26 6 0.000000160 -0.000000427 -0.000000678 27 6 -0.000000033 0.000000669 -0.000000356 28 6 0.000000085 -0.000000050 -0.000000636 29 6 -0.000000061 0.000000981 -0.000000186 30 6 -0.000000018 0.000000625 -0.000000328 31 6 -0.000000332 0.000001001 -0.000000079 32 1 0.000000191 -0.000000620 -0.000000939 33 1 0.000000050 -0.000000630 0.000000647 34 1 0.000000122 -0.000001132 0.000000420 35 1 -0.000000024 0.000000904 -0.000001104 36 1 0.000000024 0.000000658 -0.000001273 37 1 0.000000117 0.000000314 -0.000001823 38 1 -0.000000195 0.000000703 0.000000794 39 1 -0.000000203 0.000001256 0.000000284 40 1 0.000000159 -0.000000857 -0.000000239 41 1 -0.000000226 0.000001423 0.000000276 42 1 0.000000083 -0.000001439 0.000001544 43 1 0.000000309 -0.000001577 -0.000000951 44 1 -0.000000303 0.000000470 0.000002720 45 1 0.000000228 -0.000000974 -0.000000910 46 1 -0.000000116 0.000000906 -0.000000228 47 1 0.000000091 -0.000000358 -0.000000670 48 1 -0.000000240 0.000001531 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000739 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 0.000000049 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 20 104 DE= 4.55D-13 DEPred=-2.31D-11 R=-1.97D-02 Trust test=-1.97D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00137 0.00253 0.00299 0.00354 0.00551 Eigenvalues --- 0.00576 0.01013 0.01172 0.01527 0.01661 Eigenvalues --- 0.01851 0.01895 0.01988 0.02116 0.02123 Eigenvalues --- 0.02174 0.02182 0.02207 0.02212 0.02228 Eigenvalues --- 0.02231 0.02238 0.02247 0.02266 0.02281 Eigenvalues --- 0.02304 0.02310 0.02349 0.02481 0.02504 Eigenvalues --- 0.02561 0.02821 0.02933 0.03536 0.03968 Eigenvalues --- 0.04957 0.05009 0.05330 0.05475 0.05598 Eigenvalues --- 0.05678 0.05896 0.06079 0.06634 0.06987 Eigenvalues --- 0.07527 0.08310 0.08333 0.09467 0.12382 Eigenvalues --- 0.13616 0.14465 0.15419 0.15844 0.15987 Eigenvalues --- 0.15995 0.15997 0.15999 0.16002 0.16011 Eigenvalues --- 0.16018 0.16053 0.16148 0.16671 0.16914 Eigenvalues --- 0.17965 0.19453 0.21050 0.21943 0.22220 Eigenvalues --- 0.22625 0.22758 0.23353 0.23801 0.24072 Eigenvalues --- 0.24412 0.24645 0.24780 0.24927 0.25001 Eigenvalues --- 0.25207 0.25828 0.26198 0.26829 0.27861 Eigenvalues --- 0.28160 0.28947 0.29705 0.31282 0.31769 Eigenvalues --- 0.32312 0.32779 0.33996 0.34559 0.34639 Eigenvalues --- 0.34750 0.34837 0.34909 0.35002 0.35305 Eigenvalues --- 0.35502 0.35505 0.35531 0.35621 0.35691 Eigenvalues --- 0.35742 0.35791 0.35822 0.36032 0.36173 Eigenvalues --- 0.36407 0.39872 0.42125 0.42729 0.42933 Eigenvalues --- 0.43039 0.43992 0.45124 0.45872 0.46400 Eigenvalues --- 0.46805 0.47104 0.47655 0.48089 0.48501 Eigenvalues --- 0.48937 0.49546 0.50151 0.51081 0.52010 Eigenvalues --- 0.52888 0.53633 0.55455 0.56422 0.61448 Eigenvalues --- 0.62939 0.67007 1.29578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.81327410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36986457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 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2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.076914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756003 2.566268 2 9 0 -3.543390 -1.064419 1.751904 3 9 0 -7.013202 -1.084997 -1.384389 4 8 0 -0.862907 0.247651 -1.285207 5 7 0 -2.102898 2.038673 0.692668 6 7 0 1.537958 -1.033552 0.245857 7 7 0 -1.813362 2.731651 -0.432820 8 7 0 -3.461721 3.752056 0.709198 9 7 0 8.616682 1.011236 -1.643899 10 6 0 -1.550186 -0.226167 -0.152422 11 6 0 -0.892471 -1.580409 0.255432 12 6 0 -1.404861 0.801809 0.992808 13 6 0 -3.031914 -0.458054 -0.478806 14 6 0 -0.804394 -2.536364 -0.938029 15 6 0 0.471526 -1.408319 0.874413 16 6 0 -3.957969 -0.864497 0.476844 17 6 0 -3.518051 -0.274813 -1.772123 18 6 0 2.642590 -0.990264 1.071787 19 6 0 -5.295652 -1.082387 0.208376 20 6 0 -4.853706 -0.481088 -2.094487 21 6 0 -3.089195 2.662002 1.353827 22 6 0 2.397833 -1.348053 2.366200 23 6 0 -5.720252 -0.881247 -1.093570 24 6 0 3.937140 -0.570120 0.504532 25 6 0 -2.655660 3.746372 -0.377824 26 6 0 5.120665 -0.636140 1.247393 27 6 0 3.989624 -0.091658 -0.808331 28 6 0 6.324542 -0.230053 0.700046 29 6 0 5.189483 0.316070 -1.365599 30 6 0 6.364521 0.249870 -0.612553 31 6 0 7.610734 0.671172 -1.184053 32 1 0 -1.541903 -2.019583 1.017007 33 1 0 -0.345678 1.026720 1.126272 34 1 0 -1.811794 0.414548 1.925225 35 1 0 -0.142162 -2.124384 -1.698795 36 1 0 -1.790154 -2.697924 -1.378319 37 1 0 -0.409384 -3.502300 -0.615999 38 1 0 -1.040507 1.204270 -1.362668 39 1 0 -2.815911 0.030318 -2.537546 40 1 0 -5.977898 -1.396796 0.987531 41 1 0 -5.224057 -0.337058 -3.102034 42 1 0 -3.493258 2.294076 2.286100 43 1 0 3.083713 -1.388932 3.198416 44 1 0 -2.683438 4.505164 -1.146641 45 1 0 5.108732 -1.015356 2.262821 46 1 0 3.073035 -0.043983 -1.382781 47 1 0 7.237122 -0.285448 1.282098 48 1 0 5.221933 0.687528 -2.383350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628526 4.258000 6.293800 0.000000 5 N 5.099184 3.581365 6.179205 2.942334 0.000000 6 N 2.557395 5.299927 8.705325 3.122466 4.784771 7 N 5.971759 4.709158 6.520018 2.792882 1.353061 8 N 7.173295 4.928726 6.355566 4.797119 2.186860 9 N 9.348715 12.794811 15.771963 9.517055 11.019282 10 C 3.870970 2.881318 5.665676 1.407145 2.479752 11 C 2.835720 3.087564 6.355927 2.390867 3.841102 12 C 3.691328 2.938084 6.376880 2.406276 1.451610 13 C 5.019691 2.367563 4.130835 2.419274 2.910166 14 C 3.908896 4.111505 6.391792 2.806188 5.027549 15 C 1.748214 4.124053 7.824825 3.030992 4.306094 16 C 5.219900 1.355589 3.584307 3.731100 3.451995 17 C 6.257877 3.611494 3.608715 2.749516 3.664706 18 C 2.536379 6.223698 9.963740 4.401860 5.642504 19 C 6.516366 2.335214 2.342410 4.863026 4.491017 20 C 7.393011 4.105110 2.352099 4.136722 4.656649 21 C 5.971979 3.775046 6.077472 4.213069 1.341063 22 C 1.717333 5.979628 10.134284 5.148930 5.875986 23 C 7.477729 3.587339 1.340824 4.990484 4.980144 24 C 3.983456 7.599909 11.123989 5.187714 6.582041 25 C 7.105340 5.335496 6.583577 4.034645 2.089913 26 C 4.708383 8.689293 12.424109 6.557309 7.722837 27 C 4.970612 8.015446 11.062583 4.887699 6.626472 28 C 6.081072 9.958848 13.526685 7.471871 8.727480 29 C 6.287754 9.374842 12.282869 6.053311 7.770628 30 C 6.763472 10.270575 13.466294 7.258663 8.752177 31 C 8.193884 11.663902 14.730369 8.484822 9.987332 32 H 2.772097 2.336315 6.047749 3.301753 4.109666 33 H 3.316553 3.871646 7.430925 2.586447 2.073616 34 H 3.412119 2.283814 6.344827 3.351883 2.059544 35 H 4.371233 4.959759 6.956319 2.513380 5.186003 36 H 4.780927 3.942141 5.466425 3.089476 5.179010 37 H 3.808067 4.623011 7.074192 3.836099 5.939948 38 H 5.232209 4.594773 6.396430 0.976045 2.459535 39 H 6.472746 4.486319 4.493435 2.330194 3.869904 40 H 6.911904 2.573241 2.606737 5.833753 5.187005 41 H 8.350647 5.187910 2.590514 4.760501 5.457609 42 H 5.866557 3.401083 6.105787 4.884756 2.130107 43 H 2.453443 6.790892 11.092438 6.193311 6.702849 44 H 8.044841 6.337297 7.074835 4.632489 3.131080 45 H 4.439776 8.667333 12.658921 7.060040 7.987495 46 H 4.895011 7.392201 10.139818 3.947938 5.952750 47 H 6.782488 10.818825 14.519682 8.513855 9.642870 48 H 7.109294 9.848885 12.403157 6.198765 8.058575 6 7 8 9 10 6 N 0.000000 7 N 5.086128 0.000000 8 N 6.936391 2.250004 0.000000 9 N 7.606620 10.640130 12.607021 0.000000 10 C 3.216695 2.982712 4.496956 10.349921 0.000000 11 C 2.491210 4.462689 5.936509 10.037334 1.559778 12 C 3.547770 2.433840 3.607640 10.364720 1.545770 13 C 4.662624 3.414850 4.395579 11.798560 1.534867 14 C 3.024342 5.387507 7.022747 10.091599 2.551548 15 C 1.293371 4.906009 6.490547 8.862263 2.557185 16 C 5.503376 4.284754 4.648959 12.889445 2.569215 17 C 5.496467 3.706551 4.730307 12.203364 2.549174 18 C 1.379944 5.997667 7.738456 6.860811 4.434175 19 C 6.833887 5.204264 5.194802 14.190392 3.858991 20 C 6.829041 4.725095 5.264768 13.560288 3.840553 21 C 6.024554 2.196521 1.320053 12.195857 3.602617 22 C 2.309578 6.497128 7.942994 7.766674 4.815490 23 C 7.382335 5.362221 5.460626 14.471767 4.324852 24 C 2.457185 6.696910 8.571246 5.386516 5.537205 25 C 6.389294 1.319905 1.353287 11.668316 4.129642 26 C 3.741230 7.889605 9.654184 4.826546 6.828456 27 C 2.830043 6.464265 8.520538 4.829515 5.580125 28 C 4.874760 8.733874 10.565426 3.505536 7.920735 29 C 4.213301 7.466254 9.536987 3.508047 6.869422 30 C 5.067519 8.548058 10.515101 2.591444 7.942349 31 C 6.467560 9.675924 11.647983 1.157166 9.262393 32 H 3.324525 4.974928 6.090342 10.929919 2.141022 33 H 2.927103 2.737089 4.160665 9.380724 2.157689 34 H 4.017226 3.305956 3.916624 11.038469 2.189880 35 H 2.791843 5.289299 7.165924 9.303358 2.824364 36 H 4.060100 5.511333 6.982414 11.051273 2.769475 37 H 3.260315 6.392719 7.981140 10.143888 3.499912 38 H 3.774080 1.948029 4.079966 9.663211 1.941808 39 H 5.275919 3.568217 4.980939 11.509343 2.712316 40 H 7.561092 6.033642 5.737534 15.024141 4.719587 41 H 7.577488 5.307968 5.861073 13.982493 4.712732 42 H 6.367796 3.225840 2.147864 12.796141 4.009182 43 H 3.351605 7.358426 8.687271 7.734505 5.835509 44 H 7.101873 2.100457 2.148728 11.838391 4.965704 45 H 4.101085 8.319971 9.929482 5.628077 7.127229 46 H 2.447074 5.699425 7.841513 5.649220 4.787604 47 H 5.840713 9.693043 11.449668 3.485116 8.903827 48 H 4.842160 7.581450 9.713961 3.489398 7.188426 11 12 13 14 15 11 C 0.000000 12 C 2.545826 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531652 3.902832 3.080926 0.000000 15 C 1.507727 2.901640 3.874054 2.487047 0.000000 16 C 3.155762 3.092112 1.391418 3.839537 4.480428 17 C 3.565001 3.642736 1.393763 3.629636 4.919930 18 C 3.675780 4.427147 5.906571 4.279192 2.219740 19 C 4.431506 4.393607 2.446737 4.857952 5.814653 20 C 4.735189 4.803306 2.435135 4.685988 6.167027 21 C 4.902053 2.535277 3.618918 6.123392 5.429188 22 C 3.916048 4.579149 6.194216 4.752291 2.437154 23 C 5.061236 5.080182 2.790016 5.189342 6.518350 24 C 4.940433 5.536929 7.038979 5.331908 3.584672 25 C 5.646632 3.480457 4.222436 6.573720 6.157778 26 C 6.167125 6.686928 8.335228 6.594941 4.727565 27 C 5.213715 5.756983 7.038808 5.382937 4.116095 28 C 7.355706 7.803469 9.433182 7.669685 5.972981 29 C 6.573777 7.020214 8.305241 6.651748 5.500026 30 C 7.534404 7.952680 9.424013 7.698205 6.299845 31 C 8.913261 9.275600 10.725599 9.009061 7.715559 32 H 1.092992 2.824822 2.626017 2.152476 2.108998 33 H 2.802582 1.090994 3.463624 4.143347 2.580827 34 H 2.759206 1.088562 2.833636 4.233316 3.104932 35 H 2.162840 4.171540 3.551858 1.089514 2.740577 36 H 2.173435 4.244859 2.714426 1.091642 3.442831 37 H 2.164816 4.701552 4.020437 1.092139 2.717000 38 H 3.224066 2.417230 2.740481 3.772057 3.757180 39 H 3.754303 3.879389 2.126869 3.632149 4.951604 40 H 5.141134 5.074106 3.422018 5.636626 6.450426 41 H 5.619710 5.714106 3.420740 5.390110 7.028471 42 H 5.089139 2.874172 3.928328 6.399855 5.605364 43 H 4.950541 5.459978 7.196484 5.791732 3.496411 44 H 6.496735 4.463948 5.020056 7.290915 7.000553 45 H 6.353214 6.880546 8.607974 6.893762 4.856518 46 H 4.557366 5.139100 6.185388 4.630791 3.704617 47 H 8.295857 8.714912 10.420349 8.640692 6.870250 48 H 7.035100 7.438138 8.547843 6.985631 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628511 6.822990 0.000000 19 C 1.381646 2.781082 7.985591 0.000000 20 C 2.749744 1.389404 8.153466 2.420755 0.000000 21 C 3.736317 4.310494 6.802350 4.494548 4.988325 22 C 6.648287 7.298989 1.365074 7.994780 8.557698 23 C 2.360534 2.382832 8.639317 1.384126 1.383063 24 C 7.900644 7.800656 1.474503 9.251734 9.167432 25 C 4.866887 4.342547 7.253176 5.534447 5.064559 26 C 9.114137 9.158354 2.509402 10.477517 10.520470 27 C 8.087842 7.571500 2.481297 9.393167 8.944850 28 C 10.304483 10.148411 3.777946 11.661780 11.525001 29 C 9.405542 8.737022 3.759524 10.694445 10.101109 30 C 10.439464 9.964191 4.269391 11.764713 11.339270 31 C 11.787780 11.184389 5.703651 13.099185 12.550652 32 H 2.731918 3.837789 4.309580 3.952576 4.797542 33 H 4.128814 4.489836 3.605682 5.458306 5.741872 34 H 2.887877 4.130001 4.747989 4.162409 5.119910 35 H 4.569585 3.850054 4.088667 5.592989 5.005562 36 H 3.391534 3.002028 5.344937 4.173258 3.848715 37 H 4.554642 4.627861 4.298080 5.514634 5.573656 38 H 4.021840 2.914372 4.930290 5.079689 4.232787 39 H 3.345376 1.082579 6.622998 3.863589 2.147196 40 H 2.150408 3.863339 8.630480 1.082310 3.406048 41 H 3.832694 2.164023 8.929255 3.394033 1.083077 42 H 3.669598 4.803017 7.064707 4.355004 5.361147 43 H 7.567515 8.338513 2.208184 8.902139 9.583404 44 H 5.752686 4.892442 7.967919 6.315097 5.520071 45 H 9.242161 9.552515 2.738804 10.605491 10.886769 46 H 7.318912 6.606609 2.665640 8.581666 7.970622 47 H 11.238941 11.180434 4.653033 12.603905 12.554988 48 H 9.739615 8.814023 4.626658 10.975848 10.147295 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046467 8.836924 0.000000 24 C 7.780572 2.537805 9.793669 0.000000 25 C 2.088642 7.682489 5.596327 7.929418 0.000000 26 C 8.848213 3.028591 11.093497 1.398904 9.072981 27 C 7.897293 3.766958 9.746102 1.398316 7.686066 28 C 9.869643 4.409652 12.195006 2.419412 9.880171 29 C 9.024144 4.948630 10.978611 2.418901 8.619103 30 C 9.952777 5.211616 12.147120 2.795074 9.676997 31 C 11.175541 6.622379 13.421378 4.229352 10.747358 32 H 4.942145 4.218150 4.817567 5.690649 6.035913 33 H 3.202002 3.834557 6.119974 4.612916 3.872316 34 H 2.647508 4.584996 5.105708 6.003182 4.137294 35 H 6.396327 4.855765 5.746893 4.889897 6.521382 36 H 6.154749 5.777787 4.339016 6.393323 6.578681 37 H 7.004300 4.627609 5.941659 5.361487 7.592479 38 H 3.701547 5.678116 5.130479 5.604629 3.168741 39 H 4.705658 7.289016 3.369156 7.430912 4.301062 40 H 4.995260 8.488579 2.159434 9.961158 6.273248 41 H 5.779852 9.434877 2.139224 9.848308 5.540071 42 H 1.080634 6.926505 5.144351 8.160173 3.147575 43 H 7.610346 1.079206 9.807584 2.942075 8.491246 44 H 3.132765 8.509966 6.183727 8.503937 1.080562 45 H 9.030793 2.733193 11.338000 2.159269 9.483293 46 H 7.265291 4.026333 8.837791 2.141366 6.942239 47 H 10.738968 5.071797 13.186824 3.402283 10.811015 48 H 9.324155 5.888748 11.129061 3.401798 8.685339 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783198 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434279 32 H 6.808583 6.135678 8.073650 7.512898 8.385548 33 H 5.714952 4.877325 6.800954 6.111665 6.975225 34 H 7.044317 6.433119 8.253274 7.736738 8.562684 35 H 6.212266 4.690049 7.152704 5.873098 7.010986 36 H 7.674943 6.365795 8.732599 7.602609 8.704861 37 H 6.501427 5.569627 7.601666 6.818296 7.743680 38 H 6.939710 5.223881 7.781774 6.292987 7.503864 39 H 8.818116 7.022846 9.700395 8.095767 9.382650 40 H 11.127634 10.211758 12.360985 11.540431 12.554166 41 H 11.225874 9.498064 12.158840 10.577505 11.867482 42 H 9.157770 8.441608 10.260409 9.624833 10.476486 43 H 2.919308 4.307855 4.252978 5.307686 5.288937 44 H 9.647198 8.110177 10.342931 8.920726 10.012908 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292678 3.274576 0.000000 34 H 9.925598 2.612029 1.778364 0.000000 35 H 8.257572 3.057096 4.236965 4.729416 0.000000 36 H 9.988256 2.501872 4.715131 4.538872 1.774128 37 H 9.058855 2.479468 4.852998 4.875067 1.772711 38 H 8.669490 4.038252 2.590199 3.468255 3.464094 39 H 10.533639 4.296515 4.529727 4.590447 3.534852 40 H 13.915574 4.479597 6.133073 4.638605 6.465412 41 H 13.016414 5.775435 6.598261 6.122237 5.566801 42 H 11.746251 4.901636 3.585897 2.547582 6.828764 43 H 6.629026 5.152920 4.678662 5.370247 5.910147 44 H 10.985029 6.968270 4.767686 5.189341 7.121367 45 H 4.580975 6.840428 5.934004 7.074763 6.670549 46 H 4.598005 5.564138 4.373711 5.917323 3.842581 47 H 2.671443 8.952584 7.697072 9.098708 8.168307 48 H 2.673004 8.039922 6.590203 8.252978 6.094996 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973580 4.807040 0.000000 39 H 3.136764 4.686481 2.431164 0.000000 40 H 4.982708 6.165452 6.055313 4.945805 0.000000 41 H 4.509608 6.275364 4.785727 2.500556 4.291371 42 H 6.422507 7.178470 4.529589 5.371309 4.634895 43 H 6.812823 5.587291 6.673633 8.349916 9.327426 44 H 7.261963 8.341006 3.693479 4.687900 7.088109 45 H 7.980199 6.702395 7.475563 9.323997 11.166253 46 H 5.540220 4.967410 4.298810 6.001557 9.453459 47 H 9.715430 8.509992 8.816642 10.758850 13.264939 48 H 7.851161 7.238088 6.366079 8.066141 11.880381 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479559 7.592985 0.000000 44 H 5.807359 4.162743 9.320940 0.000000 45 H 11.662259 9.216675 2.261768 10.139945 0.000000 46 H 8.478412 7.876764 4.774555 7.340809 4.286962 47 H 13.210006 11.081652 4.705397 11.281234 2.454512 48 H 10.520693 10.016951 6.327699 8.865590 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748653 0.0628842 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8409508757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3278 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1157. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000285 -0.000001386 -0.000001311 2 9 0.000000111 -0.000001047 -0.000000571 3 9 0.000000137 0.000000407 0.000000148 4 8 -0.000000061 0.000000620 0.000000059 5 7 -0.000000143 -0.000000821 0.000001398 6 7 0.000000884 0.000000383 -0.000001103 7 7 0.000000057 0.000000076 0.000001190 8 7 -0.000000346 -0.000000391 0.000001977 9 7 0.000000189 0.000001482 -0.000000261 10 6 -0.000000032 0.000000118 0.000000007 11 6 -0.000000054 -0.000000027 -0.000000383 12 6 0.000000026 -0.000000468 0.000000707 13 6 0.000000007 0.000000271 -0.000000449 14 6 0.000000273 0.000000206 -0.000001513 15 6 -0.000000242 -0.000000890 0.000000080 16 6 -0.000000611 -0.000000730 0.000000533 17 6 -0.000000008 0.000000767 0.000000406 18 6 -0.000000493 -0.000000750 -0.000001081 19 6 0.000000951 -0.000000313 0.000000477 20 6 -0.000000357 0.000000840 0.000000349 21 6 0.000000325 -0.000001210 0.000002031 22 6 0.000000380 -0.000001115 -0.000000552 23 6 -0.000000322 0.000000419 -0.000000798 24 6 0.000000084 0.000000075 -0.000000590 25 6 -0.000000551 0.000000346 0.000002867 26 6 0.000000412 -0.000000625 -0.000000494 27 6 -0.000000108 0.000000774 -0.000000461 28 6 0.000000190 -0.000000151 -0.000000199 29 6 -0.000000051 0.000001023 -0.000000213 30 6 0.000000063 0.000000815 -0.000000720 31 6 -0.000000902 0.000000697 0.000000239 32 1 0.000000241 -0.000000518 -0.000001033 33 1 0.000000013 -0.000000666 0.000000732 34 1 0.000000103 -0.000001278 0.000000298 35 1 -0.000000052 0.000000934 -0.000001097 36 1 0.000000097 0.000000704 -0.000001220 37 1 0.000000020 0.000000380 -0.000001720 38 1 -0.000000164 0.000000721 0.000000856 39 1 -0.000000161 0.000001187 0.000000314 40 1 -0.000000008 -0.000000869 -0.000000324 41 1 -0.000000297 0.000001417 0.000000237 42 1 0.000000068 -0.000001365 0.000001514 43 1 0.000000274 -0.000001567 -0.000000979 44 1 -0.000000163 0.000000387 0.000002585 45 1 0.000000190 -0.000000941 -0.000001058 46 1 -0.000000071 0.000000856 -0.000000167 47 1 0.000000084 -0.000000326 -0.000000731 48 1 -0.000000267 0.000001545 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000000787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000128 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 20 105 DE= 1.41D-11 DEPred=-2.08D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00125 0.00286 0.00305 0.00336 0.00564 Eigenvalues --- 0.00586 0.01000 0.01163 0.01524 0.01664 Eigenvalues --- 0.01850 0.01899 0.01994 0.02108 0.02122 Eigenvalues --- 0.02174 0.02184 0.02206 0.02212 0.02228 Eigenvalues --- 0.02230 0.02239 0.02246 0.02265 0.02279 Eigenvalues --- 0.02303 0.02310 0.02346 0.02469 0.02504 Eigenvalues --- 0.02563 0.02807 0.02934 0.03522 0.03969 Eigenvalues --- 0.04953 0.04987 0.05298 0.05475 0.05601 Eigenvalues --- 0.05683 0.05909 0.06092 0.06577 0.06943 Eigenvalues --- 0.07515 0.08313 0.08335 0.09481 0.12380 Eigenvalues --- 0.14069 0.14452 0.15240 0.15915 0.15989 Eigenvalues --- 0.15995 0.15998 0.16000 0.16007 0.16012 Eigenvalues --- 0.16022 0.16077 0.16147 0.16700 0.16952 Eigenvalues --- 0.17942 0.19464 0.20916 0.21945 0.22361 Eigenvalues --- 0.22663 0.22884 0.23389 0.23824 0.24114 Eigenvalues --- 0.24416 0.24644 0.24787 0.24974 0.25099 Eigenvalues --- 0.25215 0.25829 0.26192 0.26844 0.27865 Eigenvalues --- 0.28139 0.29005 0.29873 0.31228 0.31777 Eigenvalues --- 0.32297 0.32705 0.33970 0.34569 0.34640 Eigenvalues --- 0.34770 0.34829 0.34892 0.35014 0.35274 Eigenvalues --- 0.35500 0.35512 0.35539 0.35628 0.35684 Eigenvalues --- 0.35735 0.35807 0.35821 0.36072 0.36183 Eigenvalues --- 0.36398 0.40287 0.42110 0.42754 0.42829 Eigenvalues --- 0.43213 0.44573 0.45277 0.45952 0.46531 Eigenvalues --- 0.46862 0.47144 0.47696 0.48136 0.48487 Eigenvalues --- 0.48922 0.49599 0.50209 0.51057 0.51981 Eigenvalues --- 0.53017 0.53591 0.55473 0.56375 0.61340 Eigenvalues --- 0.63770 0.67064 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.57439401D-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: 0.25891 0.74109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 -0.00000 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-3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.056810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756030 2.566266 2 9 0 -3.543388 -1.064408 1.751911 3 9 0 -7.013209 -1.084985 -1.384372 4 8 0 -0.862907 0.247632 -1.285217 5 7 0 -2.102882 2.038672 0.692652 6 7 0 1.537953 -1.033555 0.245860 7 7 0 -1.813344 2.731642 -0.432841 8 7 0 -3.461695 3.752063 0.709175 9 7 0 8.616665 1.011281 -1.643885 10 6 0 -1.550184 -0.226175 -0.152427 11 6 0 -0.892474 -1.580418 0.255436 12 6 0 -1.404852 0.801806 0.992798 13 6 0 -3.031914 -0.458057 -0.478805 14 6 0 -0.804400 -2.536381 -0.938020 15 6 0 0.471523 -1.408331 0.874416 16 6 0 -3.957970 -0.864491 0.476851 17 6 0 -3.518054 -0.274821 -1.772121 18 6 0 2.642587 -0.990274 1.071787 19 6 0 -5.295654 -1.082374 0.208387 20 6 0 -4.853712 -0.481090 -2.094480 21 6 0 -3.089173 2.662011 1.353809 22 6 0 2.397834 -1.348075 2.366198 23 6 0 -5.720256 -0.881239 -1.093559 24 6 0 3.937135 -0.570120 0.504534 25 6 0 -2.655636 3.746368 -0.377849 26 6 0 5.120665 -0.636167 1.247385 27 6 0 3.989610 -0.091619 -0.808315 28 6 0 6.324539 -0.230069 0.700040 29 6 0 5.189467 0.316120 -1.365580 30 6 0 6.364509 0.249894 -0.612545 31 6 0 7.610720 0.671207 -1.184041 32 1 0 -1.541908 -2.019584 1.017013 33 1 0 -0.345667 1.026710 1.126261 34 1 0 -1.811787 0.414550 1.925216 35 1 0 -0.142162 -2.124412 -1.698785 36 1 0 -1.790161 -2.697934 -1.378313 37 1 0 -0.409402 -3.502318 -0.615981 38 1 0 -1.040500 1.204252 -1.362681 39 1 0 -2.815914 0.030303 -2.537547 40 1 0 -5.977900 -1.396777 0.987545 41 1 0 -5.224065 -0.337063 -3.102027 42 1 0 -3.493236 2.294093 2.286086 43 1 0 3.083716 -1.388958 3.198412 44 1 0 -2.683410 4.505155 -1.146670 45 1 0 5.108737 -1.015415 2.262801 46 1 0 3.073017 -0.043924 -1.382757 47 1 0 7.237124 -0.285485 1.282083 48 1 0 5.221910 0.687607 -2.383321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628536 4.258001 6.293799 0.000000 5 N 5.099200 3.581367 6.179204 2.942334 0.000000 6 N 2.557395 5.299922 8.705324 3.122461 4.784755 7 N 5.971775 4.709160 6.520018 2.792881 1.353061 8 N 7.173313 4.928728 6.355566 4.797118 2.186860 9 N 9.348713 12.794796 15.771957 9.517042 11.019239 10 C 3.870979 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355927 2.390868 3.841101 12 C 3.691343 2.938085 6.376878 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910166 14 C 3.908887 4.111507 6.391798 2.806188 5.027549 15 C 1.748213 4.124051 7.824825 3.030995 4.306092 16 C 5.219904 1.355589 3.584307 3.731101 3.451996 17 C 6.257882 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223693 9.963738 4.401859 5.642493 19 C 6.516368 2.335213 2.342410 4.863025 4.491017 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.971995 3.775048 6.077472 4.213069 1.341063 22 C 1.717333 5.979627 10.134285 5.148936 5.875990 23 C 7.477732 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599901 11.123986 5.187709 6.582020 25 C 7.105357 5.335499 6.583578 4.034644 2.089913 26 C 4.708383 8.689290 12.424109 6.557309 7.722831 27 C 4.970611 8.015431 11.062578 4.887683 6.626424 28 C 6.081072 9.958842 13.526683 7.471868 8.727466 29 C 6.287753 9.374826 12.282863 6.053295 7.770576 30 C 6.763471 10.270563 13.466289 7.258652 8.752141 31 C 8.193882 11.663888 14.730364 8.484810 9.987291 32 H 2.772096 2.336313 6.047748 3.301753 4.109664 33 H 3.316569 3.871644 7.430924 2.586450 2.073617 34 H 3.412135 2.283811 6.344822 3.351883 2.059544 35 H 4.371221 4.959763 6.956332 2.513384 5.186006 36 H 4.780921 3.942146 5.466432 3.089470 5.179009 37 H 3.808051 4.623007 7.074192 3.836101 5.939947 38 H 5.232221 4.594774 6.396431 0.976045 2.459534 39 H 6.472752 4.486319 4.493435 2.330193 3.869903 40 H 6.911907 2.573242 2.606735 5.833754 5.187006 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866574 3.401085 6.105787 4.884756 2.130107 43 H 2.453444 6.790892 11.092439 6.193318 6.702856 44 H 8.044857 6.337299 7.074837 4.632487 3.131080 45 H 4.439775 8.667334 12.658921 7.060046 7.987506 46 H 4.895010 7.392181 10.139811 3.947913 5.952685 47 H 6.782488 10.818821 14.519682 8.513856 9.642865 48 H 7.109293 9.848865 12.403149 6.198742 8.058508 6 7 8 9 10 6 N 0.000000 7 N 5.086112 0.000000 8 N 6.936374 2.250005 0.000000 9 N 7.606619 10.640083 12.606965 0.000000 10 C 3.216688 2.982712 4.496956 10.349907 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547755 2.433840 3.607640 10.364690 1.545770 13 C 4.662620 3.414851 4.395579 11.798549 1.534867 14 C 3.024347 5.387508 7.022748 10.091612 2.551549 15 C 1.293372 4.906008 6.490545 8.862262 2.557185 16 C 5.503372 4.284756 4.648961 12.889433 2.569216 17 C 5.496465 3.706551 4.730306 12.203356 2.549174 18 C 1.379944 5.997657 7.738444 6.860810 4.434171 19 C 6.833884 5.204265 5.194803 14.190381 3.858991 20 C 6.829040 4.725096 5.264767 13.560283 3.840554 21 C 6.024537 2.196521 1.320053 12.195808 3.602617 22 C 2.309579 6.497133 7.942998 7.766672 4.815493 23 C 7.382334 5.362222 5.460626 14.471759 4.324852 24 C 2.457185 6.696888 8.571221 5.386515 5.537198 25 C 6.389278 1.319905 1.353287 11.668261 4.129642 26 C 3.741229 7.889599 9.654178 4.826546 6.828455 27 C 2.830044 6.464214 8.520482 4.829514 5.580108 28 C 4.874759 8.733859 10.565408 3.505536 7.920730 29 C 4.213302 7.466198 9.536924 3.508047 6.869404 30 C 5.067518 8.548020 10.515057 2.591444 7.942337 31 C 6.467559 9.675881 11.647932 1.157166 9.262380 32 H 3.324527 4.974927 6.090341 10.929919 2.141021 33 H 2.927085 2.737090 4.160666 9.380690 2.157689 34 H 4.017214 3.305957 3.916624 11.038442 2.189878 35 H 2.791845 5.289303 7.165929 9.303367 2.824368 36 H 4.060103 5.511330 6.982414 11.051282 2.769473 37 H 3.260330 6.392719 7.981139 10.143917 3.499911 38 H 3.774070 1.948027 4.079965 9.663185 1.941808 39 H 5.275917 3.568216 4.980937 11.509336 2.712315 40 H 7.561090 6.033644 5.737537 15.024131 4.719588 41 H 7.577489 5.307968 5.861071 13.982490 4.712732 42 H 6.367780 3.225841 2.147864 12.796093 4.009183 43 H 3.351606 7.358433 8.687279 7.734502 5.835513 44 H 7.101856 2.100456 2.148729 11.838331 4.965703 45 H 4.101083 8.319983 9.929497 5.628077 7.127233 46 H 2.447076 5.699354 7.841439 5.649219 4.787579 47 H 5.840712 9.693038 11.449661 3.485115 8.903826 48 H 4.842161 7.581375 9.713877 3.489397 7.188403 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155763 3.092112 1.391419 3.839541 4.480427 17 C 3.565002 3.642735 1.393762 3.629641 4.919932 18 C 3.675780 4.427138 5.906569 4.279193 2.219740 19 C 4.431507 4.393606 2.446737 4.857957 5.814652 20 C 4.735191 4.803305 2.435136 4.685995 6.167029 21 C 4.902051 2.535277 3.618919 6.123393 5.429186 22 C 3.916048 4.579153 6.194218 4.752287 2.437154 23 C 5.061237 5.080181 2.790016 5.189348 6.518350 24 C 4.940433 5.536913 7.038974 5.331913 3.584672 25 C 5.646631 3.480457 4.222437 6.573721 6.157777 26 C 6.167124 6.686924 8.335227 6.594938 4.727564 27 C 5.213716 5.756947 7.038796 5.382956 4.116096 28 C 7.355705 7.803458 9.433179 7.669686 5.972981 29 C 6.573778 7.020177 8.305229 6.651767 5.500027 30 C 7.534404 7.952654 9.424004 7.698216 6.299845 31 C 8.913261 9.275571 10.725588 9.009073 7.715559 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802579 1.090994 3.463624 4.143345 2.580824 34 H 2.759203 1.088562 2.833632 4.233314 3.104929 35 H 2.162840 4.171541 3.551867 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717001 38 H 3.224066 2.417230 2.740482 3.772057 3.757181 39 H 3.754304 3.879388 2.126869 3.632153 4.951606 40 H 5.141135 5.074107 3.422018 5.636630 6.450426 41 H 5.619712 5.714106 3.420740 5.390117 7.028474 42 H 5.089139 2.874171 3.928328 6.399857 5.605361 43 H 4.950541 5.459984 7.196488 5.791727 3.496410 44 H 6.496734 4.463948 5.020057 7.290915 7.000551 45 H 6.353210 6.880555 8.607976 6.893750 4.856516 46 H 4.557369 5.139050 6.185372 4.630820 3.704619 47 H 8.295856 8.714909 10.420348 8.640689 6.870249 48 H 7.035103 7.438091 8.547826 6.985657 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822989 0.000000 19 C 1.381646 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736319 4.310493 6.802337 4.494549 4.988324 22 C 6.648288 7.298992 1.365074 7.994780 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900639 7.800654 1.474503 9.251729 9.167431 25 C 4.866889 4.342548 7.253164 5.534449 5.064560 26 C 9.114136 9.158354 2.509402 10.477515 10.520471 27 C 8.087831 7.571493 2.481297 9.393157 8.944845 28 C 10.304479 10.148409 3.777946 11.661776 11.525001 29 C 9.405530 8.737013 3.759524 10.694434 10.101103 30 C 10.439454 9.964185 4.269390 11.764704 11.339266 31 C 11.787769 11.184382 5.703650 13.099175 12.550647 32 H 2.731916 3.837788 4.309580 3.952574 4.797541 33 H 4.128814 4.489837 3.605670 5.458305 5.741872 34 H 2.887873 4.129998 4.747981 4.162405 5.119906 35 H 4.569593 3.850067 4.088663 5.592998 5.005576 36 H 3.391540 3.002029 5.344936 4.173264 3.848720 37 H 4.554640 4.627863 4.298088 5.514632 5.573659 38 H 4.021841 2.914373 4.930285 5.079690 4.232788 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630478 1.082310 3.406048 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669599 4.803017 7.064695 4.355005 5.361146 43 H 7.567516 8.338517 2.208185 8.902139 9.583408 44 H 5.752688 4.892441 7.967907 6.315099 5.520071 45 H 9.242162 9.552518 2.738803 10.605491 10.886771 46 H 7.318897 6.606598 2.665639 8.581653 7.970615 47 H 11.238940 11.180435 4.653034 12.603903 12.554989 48 H 9.739599 8.814012 4.626658 10.975834 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046467 8.836926 0.000000 24 C 7.780548 2.537805 9.793667 0.000000 25 C 2.088642 7.682494 5.596328 7.929394 0.000000 26 C 8.848206 3.028591 11.093497 1.398905 9.072974 27 C 7.897242 3.766957 9.746095 1.398316 7.686010 28 C 9.869625 4.409652 12.195004 2.419412 9.880154 29 C 9.024088 4.948629 10.978603 2.418901 8.619040 30 C 9.952736 5.211615 12.147115 2.795073 9.676954 31 C 11.175495 6.622377 13.421371 4.229350 10.747307 32 H 4.942144 4.218151 4.817566 5.690650 6.035912 33 H 3.202001 3.834560 6.119974 4.612895 3.872317 34 H 2.647508 4.585000 5.105704 6.003167 4.137294 35 H 6.396331 4.855756 5.746905 4.889898 6.521387 36 H 6.154749 5.777784 4.339023 6.393326 6.578679 37 H 7.004299 4.627606 5.941659 5.361504 7.592479 38 H 3.701546 5.678121 5.130480 5.604617 3.168740 39 H 4.705657 7.289020 3.369156 7.430911 4.301061 40 H 4.995263 8.488580 2.159434 9.961154 6.273251 41 H 5.779851 9.434881 2.139224 9.848308 5.540071 42 H 1.080634 6.926508 5.144351 8.160150 3.147575 43 H 7.610353 1.079206 9.807585 2.942074 8.491254 44 H 3.132766 8.509970 6.183728 8.503911 1.080562 45 H 9.030806 2.733194 11.338001 2.159269 9.483306 46 H 7.265223 4.026332 8.837782 2.141366 6.942163 47 H 10.738961 5.071797 13.186823 3.402283 10.811009 48 H 9.324082 5.888747 11.129051 3.401798 8.685255 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073650 7.512900 8.385549 33 H 5.714947 4.877281 6.800942 6.111622 6.975196 34 H 7.044314 6.433087 8.253266 7.736704 8.562661 35 H 6.212257 4.690066 7.152700 5.873115 7.010992 36 H 7.674939 6.365809 8.732598 7.602624 8.704868 37 H 6.501430 5.569665 7.601676 6.818335 7.743706 38 H 6.939708 5.223850 7.781767 6.292954 7.503843 39 H 8.818117 7.022839 9.700394 8.095759 9.382645 40 H 11.127632 10.211749 12.360982 11.540420 12.554158 41 H 11.225876 9.498061 12.158841 10.577502 11.867480 42 H 9.157763 8.441559 10.260392 9.624779 10.476447 43 H 2.919309 4.307853 4.252978 5.307683 5.288935 44 H 9.647191 8.110118 10.342912 8.920658 10.012861 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292645 3.274574 0.000000 34 H 9.925573 2.612026 1.778364 0.000000 35 H 8.257579 3.057096 4.236964 4.729415 0.000000 36 H 9.988263 2.501875 4.715128 4.538870 1.774128 37 H 9.058883 2.479464 4.852996 4.875062 1.772712 38 H 8.669466 4.038252 2.590202 3.468254 3.464099 39 H 10.533633 4.296513 4.529728 4.590444 3.534865 40 H 13.915564 4.479596 6.133073 4.638602 6.465421 41 H 13.016411 5.775435 6.598262 6.122233 5.566816 42 H 11.746207 4.901635 3.585895 2.547582 6.828768 43 H 6.629023 5.152921 4.678668 5.370254 5.910137 44 H 10.984974 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840426 5.934014 7.074773 6.670530 46 H 4.598004 5.564141 4.373652 5.917280 3.842613 47 H 2.671442 8.952584 7.697068 9.098707 8.168297 48 H 2.673004 8.039925 6.590149 8.252936 6.095023 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973575 4.807042 0.000000 39 H 3.136761 4.686484 2.431165 0.000000 40 H 4.982716 6.165450 6.055315 4.945805 0.000000 41 H 4.509612 6.275368 4.785728 2.500557 4.291371 42 H 6.422509 7.178468 4.529588 5.371307 4.634898 43 H 6.812819 5.587286 6.673640 8.349920 9.327427 44 H 7.261959 8.341006 3.693477 4.687899 7.088112 45 H 7.980186 6.702383 7.475571 9.323999 11.166255 46 H 5.540243 4.967462 4.298764 6.001547 9.453446 47 H 9.715425 8.509995 8.816640 10.758851 13.264938 48 H 7.851183 7.238138 6.366035 8.066130 11.880368 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479563 7.592990 0.000000 44 H 5.807359 4.162743 9.320947 0.000000 45 H 11.662261 9.216687 2.261772 10.139958 0.000000 46 H 8.478407 7.876701 4.774551 7.340730 4.286962 47 H 13.210008 11.081645 4.705398 11.281226 2.454513 48 H 10.520688 10.016882 6.327696 8.865498 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8415115009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2257 2125. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000250 -0.000001321 -0.000000973 2 9 0.000000192 -0.000001129 -0.000000221 3 9 -0.000000064 0.000000387 0.000000025 4 8 -0.000000132 0.000000653 0.000000254 5 7 -0.000000206 -0.000000365 0.000001289 6 7 0.000000319 -0.000000032 -0.000000717 7 7 -0.000000147 0.000000090 0.000001718 8 7 -0.000000355 -0.000000516 0.000002434 9 7 -0.000000238 0.000001279 -0.000000054 10 6 -0.000000066 0.000000005 0.000000065 11 6 -0.000000004 -0.000000100 -0.000000737 12 6 0.000000069 -0.000000570 0.000000606 13 6 -0.000000043 0.000000127 -0.000000058 14 6 0.000000088 0.000000432 -0.000001327 15 6 0.000000100 -0.000000542 -0.000000593 16 6 -0.000000006 -0.000000463 -0.000000208 17 6 -0.000000037 0.000000787 0.000000349 18 6 -0.000000000 -0.000000481 -0.000000863 19 6 0.000000193 -0.000000389 -0.000000030 20 6 -0.000000191 0.000000877 0.000000189 21 6 0.000000196 -0.000001178 0.000001806 22 6 0.000000274 -0.000001161 -0.000000812 23 6 -0.000000043 0.000000306 -0.000000045 24 6 0.000000085 -0.000000038 -0.000000567 25 6 -0.000000062 0.000000023 0.000002225 26 6 0.000000057 -0.000000458 -0.000000695 27 6 -0.000000139 0.000000597 -0.000000217 28 6 0.000000035 -0.000000114 -0.000000303 29 6 -0.000000278 0.000000941 -0.000000301 30 6 -0.000000136 0.000000632 -0.000000339 31 6 0.000000171 0.000001118 -0.000000314 32 1 0.000000200 -0.000000634 -0.000000937 33 1 0.000000017 -0.000000651 0.000000672 34 1 0.000000128 -0.000001177 0.000000382 35 1 -0.000000042 0.000000910 -0.000001083 36 1 0.000000057 0.000000658 -0.000001258 37 1 0.000000118 0.000000309 -0.000001807 38 1 -0.000000134 0.000000676 0.000000791 39 1 -0.000000220 0.000001229 0.000000295 40 1 0.000000121 -0.000000859 -0.000000266 41 1 -0.000000248 0.000001426 0.000000258 42 1 0.000000038 -0.000001386 0.000001510 43 1 0.000000305 -0.000001570 -0.000000946 44 1 -0.000000315 0.000000526 0.000002658 45 1 0.000000216 -0.000000913 -0.000000917 46 1 -0.000000080 0.000000834 -0.000000231 47 1 0.000000152 -0.000000278 -0.000000664 48 1 -0.000000195 0.000001502 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000087 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 20 106 DE= 1.14D-11 DEPred=-3.06D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00048 0.00286 0.00331 0.00346 0.00563 Eigenvalues --- 0.00588 0.01005 0.01194 0.01529 0.01677 Eigenvalues --- 0.01849 0.01927 0.01975 0.02106 0.02121 Eigenvalues --- 0.02173 0.02180 0.02208 0.02215 0.02228 Eigenvalues --- 0.02232 0.02239 0.02248 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02346 0.02474 0.02524 Eigenvalues --- 0.02599 0.02773 0.02953 0.03577 0.03977 Eigenvalues --- 0.04966 0.05014 0.05456 0.05501 0.05597 Eigenvalues --- 0.05703 0.05916 0.06162 0.06635 0.07039 Eigenvalues --- 0.07520 0.08335 0.08339 0.09471 0.12575 Eigenvalues --- 0.13830 0.14441 0.15484 0.15905 0.15990 Eigenvalues --- 0.15995 0.15998 0.16000 0.16004 0.16010 Eigenvalues --- 0.16020 0.16059 0.16150 0.16660 0.16959 Eigenvalues --- 0.18069 0.19625 0.20998 0.21997 0.22456 Eigenvalues --- 0.22643 0.22964 0.23429 0.23850 0.24172 Eigenvalues --- 0.24461 0.24617 0.24746 0.24970 0.25177 Eigenvalues --- 0.25318 0.25822 0.26235 0.26830 0.27792 Eigenvalues --- 0.28172 0.29063 0.29992 0.31221 0.31847 Eigenvalues --- 0.32296 0.32659 0.34205 0.34562 0.34648 Eigenvalues --- 0.34775 0.34830 0.34967 0.35024 0.35329 Eigenvalues --- 0.35507 0.35516 0.35553 0.35631 0.35693 Eigenvalues --- 0.35748 0.35792 0.35828 0.36055 0.36185 Eigenvalues --- 0.36501 0.39898 0.42102 0.42808 0.42957 Eigenvalues --- 0.43134 0.44091 0.45063 0.45837 0.46433 Eigenvalues --- 0.46912 0.47098 0.47625 0.48089 0.48511 Eigenvalues --- 0.48927 0.49500 0.50374 0.51075 0.51908 Eigenvalues --- 0.52971 0.53696 0.55557 0.56425 0.61405 Eigenvalues --- 0.63390 0.67161 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.53943025D-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: 0.51515 0.48485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 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1.98288 0.00000 -0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 0.00000 2.16154 A42 2.13067 0.00000 -0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 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0.00236 D79 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D80 -3.13969 -0.00000 0.00000 -0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D87 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02423 -0.00000 -0.00001 -0.00002 -0.00003 -3.02426 D90 0.11825 -0.00000 -0.00001 -0.00002 -0.00003 0.11823 D91 0.12372 -0.00000 -0.00001 -0.00002 -0.00003 0.12369 D92 -3.01698 -0.00000 -0.00001 -0.00002 -0.00003 -3.01701 D93 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 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 0.000017 0.000004 NO Predicted change in Energy=-2.971511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756029 2.566263 2 9 0 -3.543388 -1.064410 1.751908 3 9 0 -7.013208 -1.084980 -1.384375 4 8 0 -0.862907 0.247638 -1.285215 5 7 0 -2.102884 2.038670 0.692660 6 7 0 1.537954 -1.033556 0.245857 7 7 0 -1.813347 2.731645 -0.432830 8 7 0 -3.461702 3.752057 0.709188 9 7 0 8.616669 1.011271 -1.643888 10 6 0 -1.550184 -0.226173 -0.152426 11 6 0 -0.892474 -1.580417 0.255432 12 6 0 -1.404852 0.801804 0.992802 13 6 0 -3.031914 -0.458054 -0.478805 14 6 0 -0.804398 -2.536375 -0.938028 15 6 0 0.471524 -1.408331 0.874412 16 6 0 -3.957970 -0.864491 0.476849 17 6 0 -3.518053 -0.274815 -1.772121 18 6 0 2.642587 -0.990274 1.071785 19 6 0 -5.295653 -1.082374 0.208385 20 6 0 -4.853711 -0.481084 -2.094481 21 6 0 -3.089177 2.662003 1.353819 22 6 0 2.397833 -1.348074 2.366196 23 6 0 -5.720256 -0.881235 -1.093562 24 6 0 3.937136 -0.570121 0.504533 25 6 0 -2.655642 3.746369 -0.377835 26 6 0 5.120661 -0.636138 1.247395 27 6 0 3.989617 -0.091652 -0.808327 28 6 0 6.324535 -0.230042 0.700050 29 6 0 5.189475 0.316084 -1.365593 30 6 0 6.364512 0.249888 -0.612548 31 6 0 7.610723 0.671199 -1.184044 32 1 0 -1.541908 -2.019586 1.017007 33 1 0 -0.345668 1.026709 1.126264 34 1 0 -1.811786 0.414545 1.925219 35 1 0 -0.142160 -2.124403 -1.698791 36 1 0 -1.790158 -2.697928 -1.378322 37 1 0 -0.409399 -3.502314 -0.615992 38 1 0 -1.040501 1.204259 -1.362677 39 1 0 -2.815913 0.030310 -2.537546 40 1 0 -5.977900 -1.396778 0.987541 41 1 0 -5.224064 -0.337054 -3.102028 42 1 0 -3.493240 2.294081 2.286094 43 1 0 3.083714 -1.388959 3.198411 44 1 0 -2.683418 4.505158 -1.146654 45 1 0 5.108728 -1.015358 2.262821 46 1 0 3.073028 -0.043979 -1.382778 47 1 0 7.237116 -0.285433 1.282102 48 1 0 5.221922 0.687547 -2.383343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628533 4.258001 6.293799 0.000000 5 N 5.099194 3.581364 6.179203 2.942334 0.000000 6 N 2.557395 5.299923 8.705325 3.122462 4.784758 7 N 5.971770 4.709157 6.520016 2.792881 1.353061 8 N 7.173307 4.928722 6.355559 4.797118 2.186860 9 N 9.348714 12.794799 15.771958 9.517044 11.019248 10 C 3.870977 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355927 2.390868 3.841100 12 C 3.691338 2.938083 6.376878 2.406276 1.451610 13 C 5.019695 2.367564 4.130835 2.419275 2.910165 14 C 3.908889 4.111509 6.391799 2.806188 5.027549 15 C 1.748213 4.124052 7.824825 3.030994 4.306092 16 C 5.219903 1.355589 3.584306 3.731101 3.451994 17 C 6.257880 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223693 9.963738 4.401859 5.642494 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393013 4.105110 2.352099 4.136722 4.656648 21 C 5.971989 3.775042 6.077467 4.213068 1.341063 22 C 1.717332 5.979626 10.134284 5.148934 5.875986 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983456 7.599902 11.123987 5.187710 6.582022 25 C 7.105352 5.335494 6.583573 4.034644 2.089913 26 C 4.708383 8.689286 12.424107 6.557305 7.722819 27 C 4.970611 8.015437 11.062581 4.887691 6.626447 28 C 6.081072 9.958840 13.526682 7.471865 8.727457 29 C 6.287753 9.374832 12.282866 6.053302 7.770599 30 C 6.763472 10.270565 13.466290 7.258654 8.752148 31 C 8.193882 11.663891 14.730365 8.484812 9.987299 32 H 2.772096 2.336314 6.047748 3.301753 4.109664 33 H 3.316564 3.871644 7.430924 2.586449 2.073617 34 H 3.412129 2.283811 6.344823 3.351883 2.059544 35 H 4.371223 4.959765 6.956332 2.513384 5.186006 36 H 4.780923 3.942149 5.466433 3.089470 5.179008 37 H 3.808056 4.623009 7.074193 3.836100 5.939947 38 H 5.232218 4.594773 6.396430 0.976045 2.459534 39 H 6.472750 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606735 5.833754 5.187004 41 H 8.350650 5.187911 2.590514 4.760501 5.457608 42 H 5.866567 3.401078 6.105781 4.884755 2.130107 43 H 2.453443 6.790890 11.092438 6.193316 6.702852 44 H 8.044852 6.337295 7.074831 4.632487 3.131080 45 H 4.439775 8.667327 12.658919 7.060038 7.987480 46 H 4.895010 7.392192 10.139815 3.947929 5.952725 47 H 6.782488 10.818816 14.519680 8.513850 9.642847 48 H 7.109293 9.848874 12.403153 6.198753 8.058543 6 7 8 9 10 6 N 0.000000 7 N 5.086116 0.000000 8 N 6.936378 2.250005 0.000000 9 N 7.606619 10.640093 12.606979 0.000000 10 C 3.216690 2.982711 4.496955 10.349909 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547758 2.433840 3.607639 10.364695 1.545770 13 C 4.662621 3.414850 4.395576 11.798551 1.534867 14 C 3.024345 5.387508 7.022747 10.091607 2.551549 15 C 1.293372 4.906008 6.490545 8.862263 2.557185 16 C 5.503373 4.284753 4.648955 12.889435 2.569216 17 C 5.496465 3.706551 4.730303 12.203358 2.549174 18 C 1.379944 5.997658 7.738445 6.860810 4.434171 19 C 6.833885 5.204262 5.194796 14.190383 3.858990 20 C 6.829041 4.725095 5.264763 13.560284 3.840554 21 C 6.024540 2.196521 1.320053 12.195819 3.602616 22 C 2.309579 6.497130 7.942995 7.766673 4.815492 23 C 7.382334 5.362220 5.460620 14.471761 4.324852 24 C 2.457185 6.696892 8.571226 5.386515 5.537199 25 C 6.389282 1.319905 1.353287 11.668275 4.129641 26 C 3.741231 7.889587 9.654164 4.826546 6.828451 27 C 2.830042 6.464240 8.520511 4.829514 5.580116 28 C 4.874760 8.733850 10.565398 3.505536 7.920728 29 C 4.213300 7.466223 9.536954 3.508047 6.869411 30 C 5.067518 8.548028 10.515068 2.591444 7.942339 31 C 6.467559 9.675890 11.647944 1.157166 9.262382 32 H 3.324526 4.974927 6.090339 10.929919 2.141021 33 H 2.927088 2.737090 4.160666 9.380696 2.157689 34 H 4.017215 3.305957 3.916624 11.038446 2.189878 35 H 2.791843 5.289303 7.165927 9.303362 2.824367 36 H 4.060102 5.511330 6.982411 11.051278 2.769473 37 H 3.260327 6.392719 7.981138 10.143910 3.499911 38 H 3.774073 1.948028 4.079965 9.663191 1.941808 39 H 5.275918 3.568218 4.980937 11.509337 2.712315 40 H 7.561091 6.033641 5.737529 15.024133 4.719588 41 H 7.577489 5.307967 5.861068 13.982490 4.712732 42 H 6.367782 3.225841 2.147864 12.796103 4.009181 43 H 3.351606 7.358430 8.687276 7.734504 5.835511 44 H 7.101860 2.100456 2.148729 11.838346 4.965703 45 H 4.101086 8.319957 9.929466 5.628077 7.127225 46 H 2.447073 5.699399 7.841487 5.649220 4.787593 47 H 5.840713 9.693020 11.449641 3.485115 8.903820 48 H 4.842159 7.581415 9.713923 3.489398 7.188414 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531652 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839542 4.480428 17 C 3.565001 3.642736 1.393762 3.629640 4.919931 18 C 3.675780 4.427138 5.906569 4.279192 2.219740 19 C 4.431507 4.393605 2.446737 4.857958 5.814652 20 C 4.735190 4.803306 2.435136 4.685994 6.167029 21 C 4.902050 2.535276 3.618916 6.123391 5.429185 22 C 3.916048 4.579149 6.194217 4.752288 2.437154 23 C 5.061237 5.080181 2.790016 5.189348 6.518350 24 C 4.940433 5.536914 7.038975 5.331912 3.584672 25 C 5.646630 3.480457 4.222434 6.573720 6.157777 26 C 6.167126 6.686914 8.335224 6.594945 4.727565 27 C 5.213714 5.756964 7.038802 5.382943 4.116095 28 C 7.355706 7.803451 9.433177 7.669691 5.972981 29 C 6.573776 7.020192 8.305234 6.651755 5.500026 30 C 7.534404 7.952658 9.424005 7.698212 6.299845 31 C 8.913260 9.275576 10.725590 9.009069 7.715559 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143345 2.580824 34 H 2.759203 1.088562 2.833633 4.233314 3.104928 35 H 2.162840 4.171541 3.551867 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020438 1.092139 2.717001 38 H 3.224066 2.417230 2.740481 3.772057 3.757181 39 H 3.754303 3.879388 2.126869 3.632152 4.951605 40 H 5.141135 5.074106 3.422018 5.636632 6.450427 41 H 5.619712 5.714106 3.420740 5.390116 7.028473 42 H 5.089136 2.874171 3.928325 6.399855 5.605359 43 H 4.950541 5.459980 7.196486 5.791728 3.496410 44 H 6.496733 4.463948 5.020054 7.290914 7.000551 45 H 6.353214 6.880535 8.607970 6.893765 4.856518 46 H 4.557365 5.139080 6.185381 4.630797 3.704617 47 H 8.295858 8.714895 10.420344 8.640698 6.870251 48 H 7.035100 7.438115 8.547834 6.985639 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822989 0.000000 19 C 1.381645 2.781082 7.985588 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736313 4.310491 6.802338 4.494543 4.988321 22 C 6.648287 7.298991 1.365074 7.994779 8.557699 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900640 7.800654 1.474503 9.251730 9.167431 25 C 4.866885 4.342546 7.253166 5.534444 5.064557 26 C 9.114133 9.158352 2.509402 10.477513 10.520469 27 C 8.087836 7.571496 2.481297 9.393161 8.944848 28 C 10.304477 10.148407 3.777946 11.661774 11.525000 29 C 9.405535 8.737017 3.759524 10.694438 10.101106 30 C 10.439456 9.964186 4.269391 11.764706 11.339267 31 C 11.787771 11.184383 5.703650 13.099176 12.550648 32 H 2.731917 3.837787 4.309580 3.952575 4.797540 33 H 4.128814 4.489837 3.605670 5.458305 5.741872 34 H 2.887873 4.129998 4.747980 4.162405 5.119907 35 H 4.569594 3.850066 4.088662 5.592999 5.005575 36 H 3.391542 3.002029 5.344936 4.173266 3.848719 37 H 4.554642 4.627862 4.298088 5.514634 5.573659 38 H 4.021840 2.914373 4.930286 5.079689 4.232787 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630478 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669593 4.803014 7.064695 4.354999 5.361143 43 H 7.567515 8.338515 2.208185 8.902138 9.583406 44 H 5.752684 4.892440 7.967909 6.315094 5.520068 45 H 9.242157 9.552514 2.738804 10.605487 10.886769 46 H 7.318906 6.606605 2.665639 8.581660 7.970620 47 H 11.238936 11.180431 4.653034 12.603900 12.554987 48 H 9.739606 8.814017 4.626658 10.975840 10.147291 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780552 2.537805 9.793667 0.000000 25 C 2.088642 7.682491 5.596324 7.929399 0.000000 26 C 8.848192 3.028591 11.093495 1.398905 9.072961 27 C 7.897267 3.766958 9.746099 1.398316 7.686039 28 C 9.869616 4.409652 12.195003 2.419412 9.880144 29 C 9.024113 4.948630 10.978606 2.418901 8.619070 30 C 9.952745 5.211616 12.147116 2.795074 9.676964 31 C 11.175505 6.622378 13.421372 4.229351 10.747320 32 H 4.942142 4.218151 4.817566 5.690650 6.035911 33 H 3.202001 3.834557 6.119974 4.612897 3.872318 34 H 2.647507 4.584996 5.105705 6.003168 4.137294 35 H 6.396329 4.855757 5.746906 4.889896 6.521386 36 H 6.154747 5.777785 4.339024 6.393325 6.578678 37 H 7.004297 4.627607 5.941660 5.361501 7.592478 38 H 3.701546 5.678119 5.130479 5.604620 3.168740 39 H 4.705657 7.289019 3.369156 7.430911 4.301062 40 H 4.995256 8.488579 2.159434 9.961154 6.273246 41 H 5.779849 9.434880 2.139224 9.848308 5.540069 42 H 1.080634 6.926504 5.144347 8.160153 3.147575 43 H 7.610349 1.079206 9.807584 2.942075 8.491251 44 H 3.132766 8.509968 6.183723 8.503917 1.080562 45 H 9.030777 2.733192 11.337998 2.159269 9.483277 46 H 7.265265 4.026333 8.837788 2.141366 6.942212 47 H 10.738941 5.071797 13.186821 3.402283 10.810988 48 H 9.324121 5.888748 11.129055 3.401798 8.685302 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808585 6.135678 8.073651 7.512899 8.385548 33 H 5.714935 4.877302 6.800933 6.111640 6.975201 34 H 7.044303 6.433102 8.253258 7.736717 8.562664 35 H 6.212264 4.690052 7.152705 5.873102 7.010988 36 H 7.674946 6.365797 8.732602 7.602612 8.704865 37 H 6.501441 5.569646 7.601684 6.818317 7.743700 38 H 6.939701 5.223866 7.781762 6.292969 7.503848 39 H 8.818114 7.022842 9.700392 8.095763 9.382645 40 H 11.127630 10.211753 12.360980 11.540425 12.554160 41 H 11.225875 9.498063 12.158840 10.577503 11.867480 42 H 9.157749 8.441582 10.260382 9.624802 10.476455 43 H 2.919307 4.307855 4.252977 5.307686 5.288937 44 H 9.647177 8.110149 10.342903 8.920690 10.012873 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292651 3.274575 0.000000 34 H 9.925576 2.612026 1.778364 0.000000 35 H 8.257575 3.057097 4.236964 4.729414 0.000000 36 H 9.988260 2.501875 4.715128 4.538870 1.774128 37 H 9.058877 2.479465 4.852996 4.875062 1.772712 38 H 8.669471 4.038252 2.590202 3.468254 3.464098 39 H 10.533634 4.296512 4.529728 4.590445 3.534863 40 H 13.915566 4.479597 6.133072 4.638603 6.465422 41 H 13.016412 5.775434 6.598262 6.122234 5.566816 42 H 11.746216 4.901633 3.585896 2.547582 6.828766 43 H 6.629024 5.152921 4.678665 5.370249 5.910138 44 H 10.984988 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840430 5.933990 7.074752 6.670546 46 H 4.598005 5.564137 4.373688 5.917305 3.842585 47 H 2.671442 8.952587 7.697052 9.098692 8.168307 48 H 2.673004 8.039922 6.590177 8.252957 6.095002 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136760 4.686482 2.431165 0.000000 40 H 4.982718 6.165453 6.055314 4.945805 0.000000 41 H 4.509612 6.275368 4.785727 2.500557 4.291370 42 H 6.422506 7.178466 4.529588 5.371306 4.634891 43 H 6.812820 5.587288 6.673638 8.349918 9.327426 44 H 7.261958 8.341005 3.693478 4.687899 7.088106 45 H 7.980201 6.702406 7.475557 9.323996 11.166251 46 H 5.540221 4.967428 4.298794 6.001553 9.453453 47 H 9.715434 8.510010 8.816631 10.758847 13.264935 48 H 7.851165 7.238110 6.366058 8.066135 11.880374 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479562 7.592986 0.000000 44 H 5.807356 4.162743 9.320945 0.000000 45 H 11.662259 9.216658 2.261766 10.139929 0.000000 46 H 8.478411 7.876739 4.774555 7.340782 4.286962 47 H 13.210006 11.081626 4.705396 11.281206 2.454513 48 H 10.520691 10.016918 6.327700 8.865548 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416077686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2839 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000251 -0.000001357 -0.000001086 2 9 0.000000165 -0.000001108 -0.000000343 3 9 -0.000000077 0.000000392 0.000000021 4 8 -0.000000123 0.000000621 0.000000145 5 7 -0.000000066 -0.000000589 0.000001333 6 7 0.000000188 -0.000000028 -0.000000670 7 7 -0.000000114 0.000000154 0.000001617 8 7 -0.000000113 -0.000000449 0.000002224 9 7 -0.000000149 0.000001326 -0.000000097 10 6 0.000000064 -0.000000026 0.000000144 11 6 0.000000126 -0.000000139 -0.000000675 12 6 0.000000051 -0.000000585 0.000000583 13 6 -0.000000009 0.000000139 -0.000000075 14 6 0.000000086 0.000000408 -0.000001310 15 6 0.000000070 -0.000000519 -0.000000588 16 6 0.000000008 -0.000000548 0.000000168 17 6 -0.000000156 0.000000798 0.000000139 18 6 0.000000023 -0.000000501 -0.000000749 19 6 0.000000120 -0.000000377 -0.000000069 20 6 -0.000000216 0.000000874 0.000000193 21 6 0.000000074 -0.000000941 0.000001705 22 6 0.000000293 -0.000001152 -0.000000816 23 6 0.000000007 0.000000343 -0.000000110 24 6 0.000000045 -0.000000049 -0.000000589 25 6 -0.000000379 0.000000069 0.000002461 26 6 0.000000210 -0.000000472 -0.000000686 27 6 -0.000000072 0.000000684 -0.000000328 28 6 0.000000071 -0.000000089 -0.000000550 29 6 -0.000000094 0.000001015 -0.000000157 30 6 -0.000000066 0.000000658 -0.000000362 31 6 -0.000000230 0.000000989 -0.000000128 32 1 0.000000185 -0.000000623 -0.000000942 33 1 0.000000013 -0.000000635 0.000000656 34 1 0.000000103 -0.000001197 0.000000412 35 1 -0.000000034 0.000000914 -0.000001092 36 1 0.000000016 0.000000654 -0.000001280 37 1 0.000000105 0.000000312 -0.000001808 38 1 -0.000000137 0.000000723 0.000000811 39 1 -0.000000185 0.000001219 0.000000288 40 1 0.000000136 -0.000000850 -0.000000242 41 1 -0.000000230 0.000001413 0.000000284 42 1 0.000000022 -0.000001416 0.000001602 43 1 0.000000323 -0.000001582 -0.000000949 44 1 -0.000000297 0.000000448 0.000002710 45 1 0.000000218 -0.000001015 -0.000000918 46 1 -0.000000103 0.000000899 -0.000000212 47 1 0.000000109 -0.000000357 -0.000000684 48 1 -0.000000235 0.000001556 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002710 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 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 20 107 DE= -2.00D-11 DEPred=-2.97D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00188 0.00305 0.00323 0.00564 Eigenvalues --- 0.00583 0.00981 0.01170 0.01524 0.01676 Eigenvalues --- 0.01846 0.01907 0.01969 0.02105 0.02121 Eigenvalues --- 0.02173 0.02177 0.02207 0.02212 0.02228 Eigenvalues --- 0.02231 0.02238 0.02247 0.02265 0.02280 Eigenvalues --- 0.02304 0.02310 0.02344 0.02470 0.02516 Eigenvalues --- 0.02581 0.02777 0.02952 0.03546 0.03975 Eigenvalues --- 0.04959 0.04998 0.05353 0.05470 0.05599 Eigenvalues --- 0.05690 0.05893 0.06142 0.06580 0.06944 Eigenvalues --- 0.07511 0.08322 0.08378 0.09511 0.12335 Eigenvalues --- 0.14222 0.14452 0.15502 0.15890 0.15989 Eigenvalues --- 0.15996 0.15998 0.16000 0.16006 0.16011 Eigenvalues --- 0.16031 0.16065 0.16149 0.16727 0.16938 Eigenvalues --- 0.17909 0.19361 0.21117 0.21962 0.22397 Eigenvalues --- 0.22637 0.22960 0.23483 0.23835 0.24116 Eigenvalues --- 0.24430 0.24649 0.24744 0.24980 0.25178 Eigenvalues --- 0.25197 0.25831 0.26201 0.26907 0.27871 Eigenvalues --- 0.28281 0.29018 0.29898 0.31245 0.31808 Eigenvalues --- 0.32287 0.32662 0.34062 0.34564 0.34642 Eigenvalues --- 0.34766 0.34800 0.34918 0.35031 0.35328 Eigenvalues --- 0.35499 0.35513 0.35545 0.35625 0.35692 Eigenvalues --- 0.35740 0.35808 0.35833 0.36067 0.36173 Eigenvalues --- 0.36449 0.40181 0.42128 0.42785 0.42860 Eigenvalues --- 0.43252 0.44571 0.45675 0.46118 0.46611 Eigenvalues --- 0.46992 0.47274 0.47689 0.48090 0.48514 Eigenvalues --- 0.48808 0.49790 0.50711 0.50958 0.52006 Eigenvalues --- 0.53049 0.53719 0.55536 0.56355 0.61446 Eigenvalues --- 0.63984 0.67280 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.04608737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68068 0.31932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 -0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 -0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 0.00000 1.91676 A19 1.90320 0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 0.00000 1.94792 A22 1.89282 0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 -0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 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D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.495150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756026 2.566265 2 9 0 -3.543389 -1.064413 1.751908 3 9 0 -7.013208 -1.084981 -1.384376 4 8 0 -0.862906 0.247637 -1.285214 5 7 0 -2.102885 2.038670 0.692659 6 7 0 1.537954 -1.033556 0.245858 7 7 0 -1.813344 2.731645 -0.432830 8 7 0 -3.461703 3.752058 0.709182 9 7 0 8.616668 1.011270 -1.643890 10 6 0 -1.550184 -0.226174 -0.152425 11 6 0 -0.892473 -1.580417 0.255434 12 6 0 -1.404854 0.801804 0.992803 13 6 0 -3.031914 -0.458055 -0.478805 14 6 0 -0.804398 -2.536376 -0.938025 15 6 0 0.471524 -1.408330 0.874414 16 6 0 -3.957970 -0.864493 0.476849 17 6 0 -3.518053 -0.274815 -1.772120 18 6 0 2.642588 -0.990273 1.071786 19 6 0 -5.295654 -1.082376 0.208384 20 6 0 -4.853711 -0.481084 -2.094482 21 6 0 -3.089180 2.662004 1.353814 22 6 0 2.397834 -1.348071 2.366198 23 6 0 -5.720256 -0.881236 -1.093562 24 6 0 3.937136 -0.570120 0.504533 25 6 0 -2.655639 3.746369 -0.377838 26 6 0 5.120663 -0.636146 1.247391 27 6 0 3.989615 -0.091643 -0.808325 28 6 0 6.324537 -0.230050 0.700046 29 6 0 5.189473 0.316093 -1.365591 30 6 0 6.364511 0.249888 -0.612548 31 6 0 7.610722 0.671199 -1.184046 32 1 0 -1.541907 -2.019585 1.017010 33 1 0 -0.345670 1.026709 1.126268 34 1 0 -1.811790 0.414546 1.925219 35 1 0 -0.142160 -2.124405 -1.698788 36 1 0 -1.790158 -2.697930 -1.378318 37 1 0 -0.409399 -3.502314 -0.615988 38 1 0 -1.040498 1.204258 -1.362675 39 1 0 -2.815913 0.030311 -2.537546 40 1 0 -5.977900 -1.396781 0.987540 41 1 0 -5.224063 -0.337053 -3.102028 42 1 0 -3.493247 2.294081 2.286087 43 1 0 3.083715 -1.388954 3.198412 44 1 0 -2.683412 4.505158 -1.146657 45 1 0 5.108731 -1.015373 2.262815 46 1 0 3.073025 -0.043964 -1.382772 47 1 0 7.237119 -0.285449 1.282095 48 1 0 5.221919 0.687562 -2.383338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628533 4.258001 6.293800 0.000000 5 N 5.099194 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299923 8.705325 3.122462 4.784758 7 N 5.971768 4.709161 6.520020 2.792881 1.353061 8 N 7.173308 4.928726 6.355558 4.797116 2.186860 9 N 9.348714 12.794800 15.771958 9.517044 11.019249 10 C 3.870976 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691338 2.938084 6.376877 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910165 14 C 3.908889 4.111506 6.391799 2.806189 5.027549 15 C 1.748212 4.124052 7.824826 3.030994 4.306092 16 C 5.219903 1.355589 3.584307 3.731101 3.451995 17 C 6.257881 3.611494 3.608715 2.749516 3.664704 18 C 2.536379 6.223694 9.963739 4.401858 5.642494 19 C 6.516368 2.335213 2.342410 4.863025 4.491016 20 C 7.393015 4.105110 2.352099 4.136722 4.656646 21 C 5.971990 3.775045 6.077464 4.213067 1.341063 22 C 1.717333 5.979627 10.134285 5.148934 5.875987 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599903 11.123987 5.187709 6.582023 25 C 7.105351 5.335499 6.583576 4.034644 2.089913 26 C 4.708383 8.689289 12.424108 6.557306 7.722824 27 C 4.970611 8.015437 11.062580 4.887689 6.626443 28 C 6.081072 9.958842 13.526683 7.471866 8.727462 29 C 6.287753 9.374832 12.282865 6.053300 7.770595 30 C 6.763471 10.270566 13.466290 7.258653 8.752149 31 C 8.193882 11.663892 14.730364 8.484811 9.987300 32 H 2.772097 2.336313 6.047749 3.301753 4.109664 33 H 3.316562 3.871644 7.430924 2.586451 2.073617 34 H 3.412131 2.283810 6.344820 3.351883 2.059544 35 H 4.371223 4.959763 6.956332 2.513384 5.186006 36 H 4.780923 3.942146 5.466433 3.089471 5.179008 37 H 3.808056 4.623007 7.074193 3.836101 5.939947 38 H 5.232216 4.594775 6.396432 0.976045 2.459534 39 H 6.472750 4.486319 4.493435 2.330193 3.869902 40 H 6.911908 2.573242 2.606735 5.833754 5.187005 41 H 8.350651 5.187911 2.590514 4.760501 5.457607 42 H 5.866570 3.401080 6.105775 4.884754 2.130107 43 H 2.453443 6.790892 11.092439 6.193315 6.702852 44 H 8.044850 6.337300 7.074836 4.632486 3.131080 45 H 4.439775 8.667330 12.658920 7.060040 7.987489 46 H 4.895010 7.392190 10.139813 3.947924 5.952716 47 H 6.782488 10.818820 14.519681 8.513851 9.642854 48 H 7.109293 9.848873 12.403151 6.198751 8.058536 6 7 8 9 10 6 N 0.000000 7 N 5.086114 0.000000 8 N 6.936378 2.250005 0.000000 9 N 7.606619 10.640090 12.606979 0.000000 10 C 3.216690 2.982712 4.496954 10.349909 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547759 2.433840 3.607640 10.364697 1.545770 13 C 4.662621 3.414852 4.395576 11.798551 1.534867 14 C 3.024345 5.387508 7.022746 10.091607 2.551549 15 C 1.293372 4.906007 6.490545 8.862263 2.557185 16 C 5.503374 4.284757 4.648957 12.889436 2.569216 17 C 5.496466 3.706553 4.730301 12.203357 2.549174 18 C 1.379944 5.997655 7.738446 6.860810 4.434171 19 C 6.833885 5.204267 5.194798 14.190383 3.858991 20 C 6.829041 4.725097 5.264760 13.560283 3.840554 21 C 6.024542 2.196521 1.320053 12.195821 3.602615 22 C 2.309579 6.497127 7.942996 7.766673 4.815492 23 C 7.382334 5.362223 5.460619 14.471760 4.324852 24 C 2.457185 6.696889 8.571226 5.386515 5.537199 25 C 6.389280 1.319905 1.353287 11.668272 4.129641 26 C 3.741230 7.889589 9.654170 4.826546 6.828452 27 C 2.830043 6.464231 8.520505 4.829514 5.580115 28 C 4.874759 8.733851 10.565404 3.505536 7.920729 29 C 4.213301 7.466216 9.536948 3.508047 6.869410 30 C 5.067518 8.548025 10.515068 2.591444 7.942339 31 C 6.467559 9.675887 11.647944 1.157166 9.262382 32 H 3.324526 4.974928 6.090340 10.929919 2.141021 33 H 2.927089 2.737089 4.160667 9.380699 2.157690 34 H 4.017218 3.305957 3.916624 11.038450 2.189878 35 H 2.791842 5.289303 7.165927 9.303362 2.824368 36 H 4.060101 5.511331 6.982411 11.051278 2.769473 37 H 3.260327 6.392719 7.981137 10.143911 3.499911 38 H 3.774070 1.948028 4.079964 9.663188 1.941808 39 H 5.275918 3.568218 4.980932 11.509336 2.712315 40 H 7.561091 6.033646 5.737532 15.024133 4.719589 41 H 7.577489 5.307969 5.861064 13.982489 4.712732 42 H 6.367785 3.225841 2.147864 12.796108 4.009180 43 H 3.351606 7.358427 8.687276 7.734503 5.835511 44 H 7.101858 2.100456 2.148729 11.838341 4.965703 45 H 4.101085 8.319963 9.929477 5.628077 7.127228 46 H 2.447074 5.699386 7.841475 5.649220 4.787590 47 H 5.840713 9.693023 11.449650 3.485115 8.903822 48 H 4.842160 7.581404 9.713913 3.489398 7.188412 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839541 4.480428 17 C 3.565002 3.642735 1.393762 3.629642 4.919932 18 C 3.675780 4.427140 5.906569 4.279192 2.219740 19 C 4.431507 4.393605 2.446737 4.857957 5.814652 20 C 4.735191 4.803305 2.435136 4.685996 6.167030 21 C 4.902050 2.535276 3.618914 6.123391 5.429186 22 C 3.916048 4.579150 6.194217 4.752288 2.437154 23 C 5.061238 5.080181 2.790016 5.189348 6.518351 24 C 4.940433 5.536916 7.038975 5.331912 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167125 6.686919 8.335225 6.594942 4.727565 27 C 5.213715 5.756962 7.038801 5.382946 4.116095 28 C 7.355706 7.803455 9.433178 7.669689 5.972981 29 C 6.573776 7.020191 8.305233 6.651758 5.500027 30 C 7.534404 7.952660 9.424005 7.698212 6.299845 31 C 8.913260 9.275578 10.725590 9.009069 7.715559 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143346 2.580824 34 H 2.759203 1.088562 2.833631 4.233314 3.104930 35 H 2.162840 4.171542 3.551867 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772058 3.757179 39 H 3.754304 3.879387 2.126869 3.632154 4.951606 40 H 5.141135 5.074106 3.422018 5.636631 6.450427 41 H 5.619713 5.714105 3.420740 5.390118 7.028474 42 H 5.089137 2.874171 3.928322 6.399854 5.605362 43 H 4.950541 5.459981 7.196486 5.791728 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353213 6.880542 8.607972 6.893760 4.856517 46 H 4.557366 5.139074 6.185379 4.630803 3.704618 47 H 8.295857 8.714902 10.420345 8.640694 6.870250 48 H 7.035100 7.438111 8.547832 6.985643 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822989 0.000000 19 C 1.381646 2.781082 7.985588 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736314 4.310488 6.802340 4.494542 4.988317 22 C 6.648288 7.298991 1.365074 7.994780 8.557700 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900640 7.800654 1.474503 9.251730 9.167431 25 C 4.866889 4.342546 7.253164 5.534448 5.064558 26 C 9.114134 9.158352 2.509402 10.477514 10.520470 27 C 8.087835 7.571495 2.481297 9.393161 8.944847 28 C 10.304478 10.148408 3.777946 11.661776 11.525000 29 C 9.405534 8.737016 3.759524 10.694437 10.101104 30 C 10.439456 9.964186 4.269391 11.764706 11.339266 31 C 11.787772 11.184383 5.703650 13.099176 12.550647 32 H 2.731917 3.837789 4.309580 3.952575 4.797542 33 H 4.128813 4.489837 3.605672 5.458305 5.741872 34 H 2.887871 4.129996 4.747984 4.162403 5.119905 35 H 4.569593 3.850067 4.088662 5.592998 5.005576 36 H 3.391540 3.002030 5.344936 4.173265 3.848721 37 H 4.554641 4.627864 4.298087 5.514633 5.573660 38 H 4.021842 2.914375 4.930283 5.079691 4.232790 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406048 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669591 4.803009 7.064699 4.354995 5.361137 43 H 7.567516 8.338516 2.208185 8.902139 9.583407 44 H 5.752688 4.892441 7.967906 6.315099 5.520071 45 H 9.242159 9.552515 2.738804 10.605489 10.886770 46 H 7.318904 6.606603 2.665639 8.581659 7.970618 47 H 11.238938 11.180432 4.653034 12.603902 12.554987 48 H 9.739605 8.814015 4.626658 10.975839 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046460 8.836926 0.000000 24 C 7.780554 2.537805 9.793667 0.000000 25 C 2.088642 7.682489 5.596327 7.929397 0.000000 26 C 8.848200 3.028591 11.093496 1.398905 9.072964 27 C 7.897263 3.766958 9.746097 1.398316 7.686030 28 C 9.869623 4.409652 12.195003 2.419412 9.880147 29 C 9.024110 4.948630 10.978605 2.418901 8.619062 30 C 9.952747 5.211615 12.147116 2.795073 9.676961 31 C 11.175507 6.622378 13.421372 4.229351 10.747317 32 H 4.942142 4.218151 4.817567 5.690650 6.035912 33 H 3.202002 3.834556 6.119973 4.612900 3.872317 34 H 2.647508 4.584999 5.105702 6.003172 4.137294 35 H 6.396329 4.855757 5.746905 4.889895 6.521386 36 H 6.154746 5.777785 4.339024 6.393325 6.578678 37 H 7.004297 4.627608 5.941661 5.361501 7.592478 38 H 3.701544 5.678116 5.130481 5.604616 3.168740 39 H 4.705652 7.289019 3.369156 7.430910 4.301059 40 H 4.995257 8.488580 2.159434 9.961155 6.273251 41 H 5.779844 9.434881 2.139224 9.848308 5.540068 42 H 1.080634 6.926509 5.144341 8.160158 3.147575 43 H 7.610351 1.079206 9.807585 2.942074 8.491248 44 H 3.132766 8.509965 6.183728 8.503913 1.080562 45 H 9.030789 2.733192 11.337999 2.159269 9.483285 46 H 7.265256 4.026333 8.837786 2.141366 6.942198 47 H 10.738952 5.071797 13.186822 3.402283 10.810994 48 H 9.324114 5.888748 11.129054 3.401798 8.685289 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135678 8.073651 7.512899 8.385548 33 H 5.714941 4.877300 6.800939 6.111639 6.975204 34 H 7.044311 6.433102 8.253264 7.736718 8.562668 35 H 6.212261 4.690055 7.152702 5.873104 7.010988 36 H 7.674943 6.365800 8.732600 7.602614 8.704865 37 H 6.501437 5.569650 7.601680 6.818321 7.743700 38 H 6.939700 5.223860 7.781761 6.292963 7.503845 39 H 8.818115 7.022841 9.700392 8.095761 9.382645 40 H 11.127632 10.211752 12.360982 11.540424 12.554160 41 H 11.225875 9.498062 12.158840 10.577502 11.867480 42 H 9.157760 8.441581 10.260392 9.624802 10.476460 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647179 8.110138 10.342904 8.920679 10.012867 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292654 3.274574 0.000000 34 H 9.925580 2.612025 1.778364 0.000000 35 H 8.257575 3.057096 4.236966 4.729415 0.000000 36 H 9.988259 2.501875 4.715128 4.538869 1.774128 37 H 9.058877 2.479464 4.852996 4.875062 1.772712 38 H 8.669468 4.038252 2.590201 3.468254 3.464099 39 H 10.533633 4.296514 4.529728 4.590443 3.534865 40 H 13.915567 4.479597 6.133072 4.638601 6.465421 41 H 13.016411 5.775436 6.598262 6.122232 5.566817 42 H 11.746221 4.901633 3.585897 2.547582 6.828765 43 H 6.629024 5.152921 4.678664 5.370252 5.910138 44 H 10.984983 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840429 5.933998 7.074762 6.670540 46 H 4.598004 5.564138 4.373683 5.917302 3.842592 47 H 2.671442 8.952586 7.697060 9.098701 8.168303 48 H 2.673004 8.039923 6.590174 8.252955 6.095007 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136762 4.686484 2.431166 0.000000 40 H 4.982716 6.165451 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291371 42 H 6.422504 7.178465 4.529586 5.371301 4.634888 43 H 6.812820 5.587288 6.673635 8.349918 9.327427 44 H 7.261959 8.341005 3.693477 4.687898 7.088112 45 H 7.980196 6.702398 7.475558 9.323996 11.166253 46 H 5.540226 4.967436 4.298784 6.001551 9.453452 47 H 9.715431 8.510005 8.816631 10.758848 13.264937 48 H 7.851168 7.238117 6.366051 8.066133 11.880373 41 42 43 44 45 41 H 0.000000 42 H 6.241024 0.000000 43 H 10.479562 7.592991 0.000000 44 H 5.807357 4.162743 9.320941 0.000000 45 H 11.662260 9.216673 2.261768 10.139934 0.000000 46 H 8.478409 7.876733 4.774554 7.340765 4.286962 47 H 13.210006 11.081639 4.705397 11.281210 2.454513 48 H 10.520689 10.016913 6.327699 8.865533 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628844 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8415639994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2337 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1623 723. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000268 -0.000001348 -0.000001081 2 9 0.000000173 -0.000001106 -0.000000362 3 9 -0.000000002 0.000000400 0.000000044 4 8 -0.000000117 0.000000624 0.000000206 5 7 0.000000055 -0.000000636 0.000001326 6 7 0.000000110 -0.000000006 -0.000000662 7 7 -0.000000184 0.000000090 0.000001535 8 7 -0.000000020 -0.000000537 0.000002166 9 7 -0.000000186 0.000001326 -0.000000068 10 6 0.000000101 -0.000000004 0.000000093 11 6 0.000000165 -0.000000171 -0.000000682 12 6 0.000000034 -0.000000595 0.000000599 13 6 0.000000042 0.000000155 -0.000000041 14 6 0.000000079 0.000000432 -0.000001282 15 6 0.000000057 -0.000000538 -0.000000625 16 6 -0.000000033 -0.000000556 0.000000235 17 6 -0.000000186 0.000000787 0.000000073 18 6 0.000000089 -0.000000483 -0.000000703 19 6 0.000000123 -0.000000364 -0.000000101 20 6 -0.000000211 0.000000861 0.000000216 21 6 -0.000000046 -0.000000784 0.000001747 22 6 0.000000280 -0.000001180 -0.000000841 23 6 -0.000000080 0.000000329 -0.000000136 24 6 0.000000031 -0.000000060 -0.000000602 25 6 -0.000000426 0.000000150 0.000002534 26 6 0.000000175 -0.000000430 -0.000000676 27 6 -0.000000060 0.000000630 -0.000000320 28 6 0.000000067 -0.000000048 -0.000000505 29 6 -0.000000138 0.000000961 -0.000000199 30 6 -0.000000103 0.000000643 -0.000000335 31 6 -0.000000093 0.000001018 -0.000000200 32 1 0.000000166 -0.000000627 -0.000000936 33 1 0.000000033 -0.000000638 0.000000638 34 1 0.000000107 -0.000001177 0.000000413 35 1 -0.000000028 0.000000917 -0.000001099 36 1 0.000000004 0.000000650 -0.000001286 37 1 0.000000111 0.000000313 -0.000001812 38 1 -0.000000178 0.000000716 0.000000799 39 1 -0.000000173 0.000001221 0.000000282 40 1 0.000000136 -0.000000840 -0.000000246 41 1 -0.000000219 0.000001409 0.000000292 42 1 0.000000051 -0.000001441 0.000001630 43 1 0.000000321 -0.000001592 -0.000000948 44 1 -0.000000294 0.000000428 0.000002711 45 1 0.000000211 -0.000000966 -0.000000893 46 1 -0.000000107 0.000000854 -0.000000229 47 1 0.000000110 -0.000000304 -0.000000669 48 1 -0.000000212 0.000001518 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000739 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 0.000000051 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 20 108 DE= 2.73D-11 DEPred=-4.50D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00153 0.00331 0.00356 0.00552 Eigenvalues --- 0.00578 0.01003 0.01170 0.01527 0.01675 Eigenvalues --- 0.01842 0.01913 0.01988 0.02106 0.02121 Eigenvalues --- 0.02173 0.02179 0.02209 0.02212 0.02228 Eigenvalues --- 0.02232 0.02239 0.02246 0.02265 0.02278 Eigenvalues --- 0.02304 0.02310 0.02339 0.02472 0.02517 Eigenvalues --- 0.02588 0.02815 0.02950 0.03583 0.03977 Eigenvalues --- 0.04964 0.04999 0.05412 0.05481 0.05597 Eigenvalues --- 0.05697 0.05903 0.06152 0.06607 0.06935 Eigenvalues --- 0.07502 0.08318 0.08390 0.09500 0.12361 Eigenvalues --- 0.14020 0.14446 0.15393 0.15915 0.15985 Eigenvalues --- 0.15991 0.15998 0.16000 0.16002 0.16011 Eigenvalues --- 0.16025 0.16060 0.16150 0.16648 0.16888 Eigenvalues --- 0.18007 0.19386 0.21029 0.21990 0.22463 Eigenvalues --- 0.22654 0.23006 0.23443 0.23830 0.24155 Eigenvalues --- 0.24485 0.24662 0.24761 0.24963 0.25137 Eigenvalues --- 0.25394 0.25838 0.26230 0.26890 0.27822 Eigenvalues --- 0.28202 0.29014 0.29970 0.31161 0.31801 Eigenvalues --- 0.32319 0.32681 0.34176 0.34546 0.34636 Eigenvalues --- 0.34749 0.34831 0.34892 0.35010 0.35287 Eigenvalues --- 0.35497 0.35512 0.35553 0.35631 0.35692 Eigenvalues --- 0.35738 0.35802 0.35821 0.36031 0.36173 Eigenvalues --- 0.36491 0.39844 0.42093 0.42840 0.42918 Eigenvalues --- 0.43155 0.44250 0.45323 0.45946 0.46541 Eigenvalues --- 0.46983 0.47098 0.47644 0.48013 0.48546 Eigenvalues --- 0.48956 0.49604 0.50301 0.50878 0.51992 Eigenvalues --- 0.53063 0.53748 0.55565 0.56437 0.61424 Eigenvalues --- 0.63720 0.67165 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.98394805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59474 0.40526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 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3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.348342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756053 2.566255 2 9 0 -3.543383 -1.064406 1.751913 3 9 0 -7.013217 -1.084964 -1.384355 4 8 0 -0.862909 0.247624 -1.285225 5 7 0 -2.102870 2.038667 0.692650 6 7 0 1.537951 -1.033561 0.245855 7 7 0 -1.813334 2.731636 -0.432844 8 7 0 -3.461676 3.752063 0.709179 9 7 0 8.616658 1.011307 -1.643872 10 6 0 -1.550183 -0.226181 -0.152432 11 6 0 -0.892476 -1.580426 0.255427 12 6 0 -1.404843 0.801798 0.992793 13 6 0 -3.031915 -0.458057 -0.478805 14 6 0 -0.804403 -2.536386 -0.938032 15 6 0 0.471521 -1.408343 0.874408 16 6 0 -3.957969 -0.864487 0.476855 17 6 0 -3.518060 -0.274818 -1.772118 18 6 0 2.642584 -0.990283 1.071783 19 6 0 -5.295655 -1.082364 0.208397 20 6 0 -4.853720 -0.481080 -2.094473 21 6 0 -3.089155 2.662009 1.353812 22 6 0 2.397831 -1.348094 2.366192 23 6 0 -5.720262 -0.881226 -1.093548 24 6 0 3.937131 -0.570121 0.504535 25 6 0 -2.655621 3.746366 -0.377848 26 6 0 5.120655 -0.636134 1.247398 27 6 0 3.989612 -0.091647 -0.808324 28 6 0 6.324528 -0.230029 0.700057 29 6 0 5.189468 0.316098 -1.365586 30 6 0 6.364504 0.249906 -0.612539 31 6 0 7.610714 0.671227 -1.184031 32 1 0 -1.541912 -2.019593 1.017002 33 1 0 -0.345657 1.026699 1.126253 34 1 0 -1.811777 0.414543 1.925212 35 1 0 -0.142162 -2.124417 -1.698794 36 1 0 -1.790163 -2.697935 -1.378327 37 1 0 -0.409409 -3.502326 -0.615995 38 1 0 -1.040497 1.204246 -1.362686 39 1 0 -2.815921 0.030303 -2.537547 40 1 0 -5.977900 -1.396763 0.987556 41 1 0 -5.224076 -0.337051 -3.102018 42 1 0 -3.493216 2.294092 2.286090 43 1 0 3.083712 -1.388983 3.198406 44 1 0 -2.683396 4.505153 -1.146669 45 1 0 5.108723 -1.015357 2.262823 46 1 0 3.073024 -0.043978 -1.382776 47 1 0 7.237108 -0.285417 1.282110 48 1 0 5.221915 0.687564 -2.383335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416271 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628541 4.258001 6.293799 0.000000 5 N 5.099202 3.581365 6.179201 2.942334 0.000000 6 N 2.557395 5.299917 8.705326 3.122462 4.784745 7 N 5.971778 4.709158 6.520015 2.792880 1.353061 8 N 7.173314 4.928727 6.355561 4.797117 2.186860 9 N 9.348714 12.794786 15.771959 9.517039 11.019215 10 C 3.870980 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691345 2.938084 6.376877 2.406277 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910165 14 C 3.908885 4.111513 6.391807 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306089 16 C 5.219900 1.355589 3.584306 3.731101 3.451994 17 C 6.257881 3.611494 3.608715 2.749516 3.664704 18 C 2.536379 6.223685 9.963738 4.401861 5.642483 19 C 6.516363 2.335213 2.342410 4.863025 4.491014 20 C 7.393013 4.105111 2.352099 4.136722 4.656647 21 C 5.971996 3.775047 6.077469 4.213068 1.341063 22 C 1.717332 5.979619 10.134281 5.148940 5.875984 23 C 7.477729 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599892 11.123987 5.187709 6.582004 25 C 7.105360 5.335497 6.583574 4.034643 2.089913 26 C 4.708383 8.689276 12.424107 6.557305 7.722799 27 C 4.970611 8.015428 11.062582 4.887688 6.626424 28 C 6.081072 9.958828 13.526682 7.471864 8.727432 29 C 6.287753 9.374822 12.282868 6.053297 7.770571 30 C 6.763471 10.270554 13.466291 7.258650 8.752120 31 C 8.193882 11.663879 14.730366 8.484807 9.987268 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316573 3.871643 7.430923 2.586452 2.073617 34 H 3.412134 2.283809 6.344819 3.351883 2.059544 35 H 4.371218 4.959769 6.956345 2.513383 5.186005 36 H 4.780920 3.942156 5.466443 3.089464 5.179008 37 H 3.808049 4.623011 7.074199 3.836099 5.939946 38 H 5.232225 4.594775 6.396432 0.976045 2.459533 39 H 6.472753 4.486319 4.493435 2.330193 3.869902 40 H 6.911902 2.573242 2.606734 5.833754 5.187004 41 H 8.350650 5.187911 2.590514 4.760501 5.457607 42 H 5.866572 3.401084 6.105783 4.884756 2.130107 43 H 2.453443 6.790882 11.092434 6.193323 6.702852 44 H 8.044860 6.337298 7.074832 4.632485 3.131079 45 H 4.439775 8.667317 12.658917 7.060039 7.987464 46 H 4.895010 7.392184 10.139818 3.947925 5.952703 47 H 6.782488 10.818805 14.519679 8.513848 9.642822 48 H 7.109293 9.848864 12.403156 6.198748 8.058513 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606619 10.640059 12.606933 0.000000 10 C 3.216685 2.982711 4.496956 10.349900 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547746 2.433840 3.607640 10.364671 1.545770 13 C 4.662619 3.414849 4.395579 11.798546 1.534867 14 C 3.024350 5.387505 7.022749 10.091617 2.551549 15 C 1.293372 4.906007 6.490543 8.862263 2.557185 16 C 5.503370 4.284754 4.648959 12.889428 2.569216 17 C 5.496467 3.706550 4.730305 12.203358 2.549174 18 C 1.379944 5.997648 7.738432 6.860810 4.434168 19 C 6.833883 5.204262 5.194800 14.190378 3.858991 20 C 6.829043 4.725093 5.264765 13.560286 3.840554 21 C 6.024527 2.196521 1.320054 12.195778 3.602617 22 C 2.309579 6.497130 7.942992 7.766673 4.815492 23 C 7.382335 5.362219 5.460623 14.471760 4.324852 24 C 2.457185 6.696874 8.571202 5.386515 5.537194 25 C 6.389269 1.319905 1.353287 11.668233 4.129641 26 C 3.741231 7.889569 9.654138 4.826546 6.828445 27 C 2.830042 6.464216 8.520483 4.829514 5.580109 28 C 4.874760 8.733826 10.565365 3.505536 7.920721 29 C 4.213300 7.466195 9.536918 3.508047 6.869403 30 C 5.067518 8.548000 10.515030 2.591444 7.942331 31 C 6.467559 9.675858 11.647902 1.157166 9.262373 32 H 3.324527 4.974927 6.090342 10.929920 2.141021 33 H 2.927072 2.737091 4.160666 9.380668 2.157690 34 H 4.017203 3.305957 3.916624 11.038422 2.189877 35 H 2.791846 5.289301 7.165929 9.303371 2.824369 36 H 4.060105 5.511326 6.982415 11.051286 2.769472 37 H 3.260337 6.392717 7.981139 10.143930 3.499911 38 H 3.774067 1.948026 4.079965 9.663174 1.941808 39 H 5.275921 3.568216 4.980937 11.509340 2.712315 40 H 7.561088 6.033642 5.737533 15.024126 4.719589 41 H 7.577493 5.307966 5.861069 13.982496 4.712732 42 H 6.367769 3.225841 2.147864 12.796062 4.009183 43 H 3.351606 7.358433 8.687273 7.734504 5.835512 44 H 7.101848 2.100456 2.148729 11.838302 4.965702 45 H 4.101086 8.319943 9.929444 5.628077 7.127221 46 H 2.447072 5.699377 7.841461 5.649220 4.787586 47 H 5.840714 9.692996 11.449606 3.485115 8.903814 48 H 4.842159 7.581383 9.713885 3.489398 7.188405 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480426 17 C 3.565002 3.642735 1.393762 3.629645 4.919933 18 C 3.675780 4.427128 5.906567 4.279195 2.219740 19 C 4.431508 4.393604 2.446737 4.857965 5.814650 20 C 4.735192 4.803305 2.435136 4.686001 6.167031 21 C 4.902051 2.535276 3.618918 6.123394 5.429182 22 C 3.916048 4.579147 6.194216 4.752288 2.437154 23 C 5.061239 5.080180 2.790016 5.189356 6.518350 24 C 4.940433 5.536899 7.038972 5.331917 3.584672 25 C 5.646630 3.480457 4.222436 6.573719 6.157775 26 C 6.167126 6.686898 8.335220 6.594951 4.727566 27 C 5.213714 5.756945 7.038798 5.382950 4.116095 28 C 7.355707 7.803432 9.433173 7.669699 5.972982 29 C 6.573776 7.020171 8.305230 6.651763 5.500026 30 C 7.534404 7.952637 9.424001 7.698220 6.299845 31 C 8.913261 9.275553 10.725585 9.009078 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833630 4.233314 3.104924 35 H 2.162840 4.171540 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772055 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141137 5.074106 3.422019 5.636639 6.450425 41 H 5.619713 5.714105 3.420740 5.390123 7.028475 42 H 5.089139 2.874171 3.928328 6.399859 5.605356 43 H 4.950540 5.459980 7.196485 5.791726 3.496410 44 H 6.496732 4.463948 5.020055 7.290913 7.000549 45 H 6.353215 6.880522 8.607967 6.893770 4.856519 46 H 4.557364 5.139062 6.185378 4.630803 3.704616 47 H 8.295859 8.714876 10.420339 8.640706 6.870251 48 H 7.035099 7.438092 8.547830 6.985647 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736317 4.310493 6.802324 4.494546 4.988323 22 C 6.648283 7.298993 1.365074 7.994775 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800655 1.474503 9.251726 9.167433 25 C 4.866888 4.342546 7.253155 5.534446 5.064557 26 C 9.114127 9.158353 2.509402 10.477508 10.520471 27 C 8.087831 7.571498 2.481297 9.393158 8.944851 28 C 10.304470 10.148408 3.777946 11.661769 11.525001 29 C 9.405529 8.737018 3.759524 10.694434 10.101109 30 C 10.439449 9.964187 4.269391 11.764701 11.339269 31 C 11.787764 11.184384 5.703650 13.099171 12.550650 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887870 4.129996 4.747969 4.162402 5.119904 35 H 4.569602 3.850075 4.088663 5.593009 5.005587 36 H 3.391550 3.002031 5.344938 4.173276 3.848725 37 H 4.554645 4.627865 4.298094 5.514639 5.573663 38 H 4.021842 2.914375 4.930282 5.079691 4.232790 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669598 4.803016 7.064680 4.355002 5.361145 43 H 7.567510 8.338517 2.208185 8.902133 9.583407 44 H 5.752686 4.892440 7.967898 6.315096 5.520068 45 H 9.242151 9.552514 2.738804 10.605482 10.886770 46 H 7.318902 6.606607 2.665639 8.581658 7.970624 47 H 11.238928 11.180432 4.653034 12.603894 12.554988 48 H 9.739601 8.814018 4.626658 10.975837 10.147295 21 22 23 24 25 21 C 0.000000 22 C 6.871161 0.000000 23 C 5.046465 8.836923 0.000000 24 C 7.780529 2.537805 9.793667 0.000000 25 C 2.088642 7.682490 5.596325 7.929379 0.000000 26 C 8.848167 3.028590 11.093494 1.398905 9.072939 27 C 7.897240 3.766959 9.746099 1.398316 7.686012 28 C 9.869585 4.409651 12.195001 2.419412 9.880115 29 C 9.024080 4.948630 10.978607 2.418901 8.619037 30 C 9.952711 5.211615 12.147115 2.795073 9.676930 31 C 11.175467 6.622378 13.421372 4.229351 10.747281 32 H 4.942145 4.218151 4.817564 5.690650 6.035912 33 H 3.202000 3.834555 6.119973 4.612878 3.872318 34 H 2.647508 4.584992 5.105701 6.003152 4.137294 35 H 6.396331 4.855755 5.746917 4.889900 6.521386 36 H 6.154751 5.777784 4.339033 6.393329 6.578677 37 H 7.004299 4.627608 5.941665 5.361513 7.592478 38 H 3.701545 5.678122 5.130481 5.604612 3.168739 39 H 4.705657 7.289022 3.369156 7.430914 4.301061 40 H 4.995260 8.488573 2.159433 9.961149 6.273248 41 H 5.779850 9.434882 2.139224 9.848313 5.540068 42 H 1.080634 6.926498 5.144349 8.160130 3.147575 43 H 7.610345 1.079206 9.807582 2.942075 8.491251 44 H 3.132766 8.509968 6.183724 8.503896 1.080562 45 H 9.030755 2.733191 11.337996 2.159269 9.483259 46 H 7.265241 4.026333 8.837789 2.141366 6.942188 47 H 10.738909 5.071797 13.186819 3.402283 10.810959 48 H 9.324087 5.888749 11.129056 3.401798 8.685265 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808586 6.135678 8.073653 7.512899 8.385549 33 H 5.714916 4.877278 6.800910 6.111614 6.975175 34 H 7.044287 6.433083 8.253238 7.736697 8.562643 35 H 6.212269 4.690058 7.152711 5.873109 7.010996 36 H 7.674951 6.365802 8.732609 7.602618 8.704872 37 H 6.501454 5.569659 7.601699 6.818333 7.743717 38 H 6.939693 5.223854 7.781751 6.292954 7.503834 39 H 8.818118 7.022846 9.700395 8.095766 9.382648 40 H 11.127624 10.211749 12.360974 11.540420 12.554153 41 H 11.225879 9.498069 12.158844 10.577509 11.867486 42 H 9.157723 8.441556 10.260351 9.624771 10.476421 43 H 2.919307 4.307856 4.252977 5.307686 5.288937 44 H 9.647155 8.110122 10.342874 8.920655 10.012837 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292624 3.274577 0.000000 34 H 9.925554 2.612027 1.778364 0.000000 35 H 8.257583 3.057096 4.236960 4.729413 0.000000 36 H 9.988267 2.501875 4.715126 4.538871 1.774128 37 H 9.058895 2.479463 4.852994 4.875062 1.772712 38 H 8.669456 4.038251 2.590201 3.468253 3.464098 39 H 10.533637 4.296510 4.529729 4.590443 3.534871 40 H 13.915560 4.479596 6.133071 4.638600 6.465432 41 H 13.016418 5.775432 6.598262 6.122231 5.566828 42 H 11.746178 4.901638 3.585894 2.547582 6.828769 43 H 6.629024 5.152920 4.678665 5.370246 5.910135 44 H 10.984948 6.968268 4.767687 5.189341 7.121370 45 H 4.580975 6.840431 5.933974 7.074738 6.670549 46 H 4.598005 5.564136 4.373666 5.917289 3.842592 47 H 2.671442 8.952588 7.697030 9.098673 8.168313 48 H 2.673004 8.039922 6.590150 8.252935 6.095010 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136758 4.686484 2.431167 0.000000 40 H 4.982730 6.165458 6.055315 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422513 7.178469 4.529588 5.371307 4.634895 43 H 6.812819 5.587287 6.673642 8.349923 9.327419 44 H 7.261955 8.341004 3.693476 4.687898 7.088109 45 H 7.980206 6.702417 7.475551 9.323999 11.166244 46 H 5.540225 4.967440 4.298781 6.001557 9.453451 47 H 9.715441 8.510026 8.816620 10.758850 13.264928 48 H 7.851171 7.238127 6.366042 8.066138 11.880370 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479564 7.592980 0.000000 44 H 5.807356 4.162743 9.320946 0.000000 45 H 11.662263 9.216635 2.261765 10.139911 0.000000 46 H 8.478417 7.876716 4.774555 7.340757 4.286962 47 H 13.210010 11.081593 4.705396 11.281176 2.454513 48 H 10.520698 10.016885 6.327700 8.865510 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420537172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000280 -0.000001372 -0.000000893 2 9 0.000000198 -0.000001161 -0.000000169 3 9 -0.000000114 0.000000378 -0.000000016 4 8 -0.000000067 0.000000634 0.000000267 5 7 -0.000000148 -0.000000340 0.000001394 6 7 0.000000081 -0.000000136 -0.000000659 7 7 -0.000000155 0.000000171 0.000001721 8 7 -0.000000199 -0.000000657 0.000002507 9 7 -0.000000192 0.000001279 -0.000000087 10 6 -0.000000085 -0.000000020 0.000000026 11 6 0.000000050 -0.000000247 -0.000000812 12 6 0.000000054 -0.000000663 0.000000605 13 6 -0.000000087 0.000000071 0.000000036 14 6 0.000000018 0.000000486 -0.000001261 15 6 0.000000192 -0.000000393 -0.000000745 16 6 0.000000120 -0.000000396 -0.000000365 17 6 -0.000000056 0.000000765 0.000000299 18 6 0.000000114 -0.000000429 -0.000000717 19 6 0.000000053 -0.000000404 -0.000000130 20 6 -0.000000137 0.000000898 0.000000155 21 6 -0.000000058 -0.000000982 0.000001729 22 6 0.000000224 -0.000001165 -0.000000852 23 6 0.000000032 0.000000298 0.000000131 24 6 0.000000112 -0.000000084 -0.000000535 25 6 -0.000000095 0.000000046 0.000002146 26 6 0.000000125 -0.000000426 -0.000000710 27 6 -0.000000071 0.000000654 -0.000000341 28 6 0.000000036 -0.000000108 -0.000000595 29 6 -0.000000119 0.000001015 -0.000000172 30 6 -0.000000052 0.000000621 -0.000000314 31 6 -0.000000152 0.000001057 -0.000000157 32 1 0.000000206 -0.000000647 -0.000000915 33 1 0.000000036 -0.000000633 0.000000632 34 1 0.000000132 -0.000001119 0.000000424 35 1 -0.000000035 0.000000900 -0.000001084 36 1 0.000000045 0.000000659 -0.000001259 37 1 0.000000126 0.000000303 -0.000001822 38 1 -0.000000185 0.000000681 0.000000758 39 1 -0.000000222 0.000001234 0.000000294 40 1 0.000000153 -0.000000848 -0.000000232 41 1 -0.000000235 0.000001418 0.000000254 42 1 0.000000086 -0.000001382 0.000001496 43 1 0.000000320 -0.000001591 -0.000000949 44 1 -0.000000335 0.000000524 0.000002701 45 1 0.000000232 -0.000001006 -0.000000915 46 1 -0.000000106 0.000000922 -0.000000212 47 1 0.000000118 -0.000000369 -0.000000668 48 1 -0.000000235 0.000001561 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 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 20 109 DE= -5.91D-12 DEPred=-9.35D-12 R= 6.32D-01 Trust test= 6.32D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00161 0.00316 0.00332 0.00569 Eigenvalues --- 0.00575 0.00997 0.01169 0.01524 0.01676 Eigenvalues --- 0.01843 0.01915 0.01975 0.02109 0.02121 Eigenvalues --- 0.02173 0.02177 0.02206 0.02210 0.02228 Eigenvalues --- 0.02231 0.02238 0.02244 0.02265 0.02278 Eigenvalues --- 0.02303 0.02310 0.02342 0.02478 0.02519 Eigenvalues --- 0.02593 0.02801 0.02950 0.03565 0.03974 Eigenvalues --- 0.04899 0.04966 0.05318 0.05462 0.05598 Eigenvalues --- 0.05691 0.05902 0.06110 0.06632 0.06936 Eigenvalues --- 0.07491 0.08051 0.08346 0.09489 0.12342 Eigenvalues --- 0.14184 0.14332 0.15156 0.15921 0.15987 Eigenvalues --- 0.15991 0.15998 0.16000 0.16006 0.16011 Eigenvalues --- 0.16028 0.16086 0.16150 0.16704 0.16959 Eigenvalues --- 0.17981 0.19329 0.20814 0.21976 0.22430 Eigenvalues --- 0.22565 0.22993 0.23305 0.23801 0.24175 Eigenvalues --- 0.24473 0.24644 0.24712 0.24981 0.25103 Eigenvalues --- 0.25499 0.25798 0.26212 0.26929 0.27847 Eigenvalues --- 0.28041 0.28983 0.30013 0.31004 0.31770 Eigenvalues --- 0.32266 0.32545 0.33985 0.34573 0.34643 Eigenvalues --- 0.34781 0.34795 0.34848 0.35016 0.35216 Eigenvalues --- 0.35497 0.35513 0.35550 0.35634 0.35688 Eigenvalues --- 0.35722 0.35799 0.35823 0.36112 0.36174 Eigenvalues --- 0.36455 0.39880 0.42046 0.42774 0.42820 Eigenvalues --- 0.43217 0.44704 0.45134 0.45900 0.46611 Eigenvalues --- 0.46916 0.47225 0.47702 0.48085 0.48547 Eigenvalues --- 0.48928 0.49709 0.50237 0.50814 0.52022 Eigenvalues --- 0.53071 0.53765 0.55499 0.56447 0.61480 Eigenvalues --- 0.64257 0.66906 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.32173513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60827 0.39173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00236 D79 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 -0.00000 0.00000 -0.00000 0.00000 -3.13307 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D89 -3.02426 0.00000 0.00001 0.00000 0.00001 -3.02425 D90 0.11822 0.00000 0.00001 0.00000 0.00001 0.11823 D91 0.12369 0.00000 0.00001 0.00000 0.00001 0.12370 D92 -3.01701 0.00000 0.00001 0.00000 0.00001 -3.01701 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 -0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13510 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D102 0.01478 -0.00000 0.00000 0.00000 0.00000 0.01478 D103 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 -0.00000 -0.00000 -0.00000 3.13060 D112 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.950157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756019 2.566264 2 9 0 -3.543388 -1.064411 1.751908 3 9 0 -7.013207 -1.084982 -1.384377 4 8 0 -0.862906 0.247641 -1.285214 5 7 0 -2.102888 2.038670 0.692662 6 7 0 1.537956 -1.033556 0.245856 7 7 0 -1.813354 2.731645 -0.432828 8 7 0 -3.461710 3.752055 0.709191 9 7 0 8.616673 1.011261 -1.643890 10 6 0 -1.550184 -0.226172 -0.152426 11 6 0 -0.892472 -1.580415 0.255431 12 6 0 -1.404854 0.801805 0.992803 13 6 0 -3.031913 -0.458054 -0.478806 14 6 0 -0.804396 -2.536372 -0.938029 15 6 0 0.471525 -1.408328 0.874412 16 6 0 -3.957969 -0.864491 0.476848 17 6 0 -3.518052 -0.274815 -1.772121 18 6 0 2.642588 -0.990271 1.071785 19 6 0 -5.295653 -1.082375 0.208383 20 6 0 -4.853710 -0.481084 -2.094483 21 6 0 -3.089183 2.662001 1.353821 22 6 0 2.397833 -1.348066 2.366198 23 6 0 -5.720255 -0.881236 -1.093563 24 6 0 3.937137 -0.570121 0.504532 25 6 0 -2.655650 3.746368 -0.377833 26 6 0 5.120663 -0.636140 1.247394 27 6 0 3.989619 -0.091652 -0.808328 28 6 0 6.324537 -0.230047 0.700049 29 6 0 5.189477 0.316081 -1.365594 30 6 0 6.364514 0.249883 -0.612549 31 6 0 7.610726 0.671192 -1.184046 32 1 0 -1.541906 -2.019585 1.017006 33 1 0 -0.345670 1.026712 1.126266 34 1 0 -1.811788 0.414545 1.925220 35 1 0 -0.142157 -2.124399 -1.698791 36 1 0 -1.790156 -2.697925 -1.378323 37 1 0 -0.409396 -3.502311 -0.615994 38 1 0 -1.040503 1.204261 -1.362675 39 1 0 -2.815912 0.030311 -2.537547 40 1 0 -5.977900 -1.396780 0.987539 41 1 0 -5.224062 -0.337055 -3.102030 42 1 0 -3.493244 2.294078 2.286097 43 1 0 3.083714 -1.388948 3.198413 44 1 0 -2.683429 4.505157 -1.146651 45 1 0 5.108729 -1.015361 2.262820 46 1 0 3.073030 -0.043978 -1.382778 47 1 0 7.237118 -0.285440 1.282100 48 1 0 5.221925 0.687544 -2.383344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628531 4.258001 6.293800 0.000000 5 N 5.099189 3.581362 6.179201 2.942335 0.000000 6 N 2.557395 5.299924 8.705325 3.122464 4.784762 7 N 5.971766 4.709154 6.520012 2.792882 1.353061 8 N 7.173301 4.928719 6.355555 4.797118 2.186860 9 N 9.348714 12.794802 15.771960 9.517047 11.019258 10 C 3.870974 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841101 12 C 3.691333 2.938083 6.376878 2.406276 1.451610 13 C 5.019693 2.367564 4.130835 2.419275 2.910164 14 C 3.908892 4.111509 6.391799 2.806188 5.027549 15 C 1.748212 4.124052 7.824825 3.030994 4.306092 16 C 5.219901 1.355589 3.584306 3.731101 3.451992 17 C 6.257879 3.611494 3.608715 2.749516 3.664705 18 C 2.536379 6.223694 9.963738 4.401859 5.642497 19 C 6.516366 2.335213 2.342410 4.863026 4.491013 20 C 7.393012 4.105110 2.352099 4.136722 4.656647 21 C 5.971983 3.775040 6.077465 4.213069 1.341063 22 C 1.717333 5.979626 10.134283 5.148933 5.875985 23 C 7.477730 3.587340 1.340824 4.990484 4.980140 24 C 3.983456 7.599903 11.123987 5.187711 6.582028 25 C 7.105347 5.335491 6.583568 4.034645 2.089913 26 C 4.708383 8.689288 12.424108 6.557306 7.722825 27 C 4.970611 8.015439 11.062582 4.887693 6.626454 28 C 6.081072 9.958842 13.526683 7.471867 8.727464 29 C 6.287753 9.374834 12.282867 6.053304 7.770607 30 C 6.763471 10.270568 13.466292 7.258656 8.752156 31 C 8.193882 11.663893 14.730366 8.484814 9.987309 32 H 2.772097 2.336315 6.047748 3.301753 4.109664 33 H 3.316559 3.871644 7.430924 2.586449 2.073617 34 H 3.412123 2.283810 6.344822 3.351883 2.059544 35 H 4.371225 4.959765 6.956333 2.513384 5.186006 36 H 4.780926 3.942149 5.466433 3.089470 5.179008 37 H 3.808061 4.623010 7.074193 3.836100 5.939947 38 H 5.232215 4.594773 6.396428 0.976045 2.459535 39 H 6.472748 4.486319 4.493435 2.330194 3.869904 40 H 6.911906 2.573242 2.606735 5.833754 5.187001 41 H 8.350648 5.187911 2.590514 4.760501 5.457608 42 H 5.866561 3.401077 6.105781 4.884756 2.130107 43 H 2.453443 6.790890 11.092437 6.193314 6.702849 44 H 8.044848 6.337291 7.074824 4.632488 3.131079 45 H 4.439775 8.667328 12.658919 7.060039 7.987486 46 H 4.895010 7.392194 10.139816 3.947931 5.952731 47 H 6.782488 10.818818 14.519681 8.513852 9.642855 48 H 7.109293 9.848877 12.403155 6.198756 8.058552 6 7 8 9 10 6 N 0.000000 7 N 5.086121 0.000000 8 N 6.936383 2.250005 0.000000 9 N 7.606619 10.640106 12.606993 0.000000 10 C 3.216691 2.982711 4.496955 10.349912 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547761 2.433840 3.607640 10.364702 1.545770 13 C 4.662622 3.414847 4.395575 11.798554 1.534867 14 C 3.024343 5.387507 7.022746 10.091605 2.551548 15 C 1.293372 4.906009 6.490546 8.862263 2.557185 16 C 5.503375 4.284750 4.648952 12.889438 2.569216 17 C 5.496466 3.706549 4.730303 12.203360 2.549174 18 C 1.379944 5.997662 7.738449 6.860810 4.434171 19 C 6.833886 5.204259 5.194792 14.190386 3.858990 20 C 6.829041 4.725092 5.264761 13.560286 3.840554 21 C 6.024545 2.196521 1.320053 12.195830 3.602616 22 C 2.309579 6.497129 7.942994 7.766673 4.815490 23 C 7.382335 5.362216 5.460617 14.471763 4.324852 24 C 2.457185 6.696899 8.571232 5.386515 5.537200 25 C 6.389287 1.319905 1.353287 11.668290 4.129641 26 C 3.741230 7.889595 9.654172 4.826546 6.828452 27 C 2.830043 6.464248 8.520519 4.829515 5.580118 28 C 4.874759 8.733859 10.565408 3.505536 7.920730 29 C 4.213301 7.466234 9.536964 3.508047 6.869414 30 C 5.067518 8.548039 10.515079 2.591444 7.942341 31 C 6.467560 9.675902 11.647957 1.157166 9.262385 32 H 3.324526 4.974927 6.090339 10.929919 2.141021 33 H 2.927093 2.737091 4.160667 9.380704 2.157689 34 H 4.017218 3.305957 3.916624 11.038452 2.189878 35 H 2.791840 5.289303 7.165927 9.303359 2.824368 36 H 4.060100 5.511328 6.982410 11.051275 2.769473 37 H 3.260325 6.392719 7.981137 10.143906 3.499911 38 H 3.774076 1.948029 4.079966 9.663197 1.941808 39 H 5.275918 3.568217 4.980937 11.509339 2.712315 40 H 7.561092 6.033637 5.737524 15.024135 4.719588 41 H 7.577489 5.307965 5.861067 13.982492 4.712732 42 H 6.367786 3.225841 2.147864 12.796113 4.009181 43 H 3.351606 7.358428 8.687272 7.734503 5.835509 44 H 7.101866 2.100456 2.148729 11.838364 4.965702 45 H 4.101085 8.319964 9.929474 5.628077 7.127226 46 H 2.447074 5.699407 7.841494 5.649220 4.787595 47 H 5.840713 9.693030 11.449651 3.485115 8.903822 48 H 4.842160 7.581426 9.713935 3.489398 7.188417 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531652 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839543 4.480428 17 C 3.565001 3.642736 1.393762 3.629640 4.919931 18 C 3.675780 4.427140 5.906569 4.279192 2.219740 19 C 4.431507 4.393605 2.446737 4.857958 5.814652 20 C 4.735190 4.803306 2.435136 4.685994 6.167029 21 C 4.902050 2.535276 3.618915 6.123391 5.429185 22 C 3.916048 4.579147 6.194216 4.752290 2.437154 23 C 5.061237 5.080181 2.790016 5.189348 6.518350 24 C 4.940433 5.536918 7.038976 5.331910 3.584672 25 C 5.646630 3.480457 4.222432 6.573719 6.157778 26 C 6.167125 6.686918 8.335225 6.594943 4.727565 27 C 5.213714 5.756968 7.038803 5.382941 4.116095 28 C 7.355706 7.803456 9.433178 7.669689 5.972981 29 C 6.573776 7.020198 8.305236 6.651753 5.500027 30 C 7.534403 7.952664 9.424007 7.698210 6.299845 31 C 8.913260 9.275582 10.725593 9.009066 7.715559 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802581 1.090993 3.463624 4.143346 2.580825 34 H 2.759203 1.088562 2.833633 4.233314 3.104928 35 H 2.162840 4.171541 3.551867 1.089514 2.740573 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717002 38 H 3.224066 2.417230 2.740480 3.772057 3.757181 39 H 3.754302 3.879389 2.126869 3.632151 4.951605 40 H 5.141136 5.074106 3.422018 5.636633 6.450427 41 H 5.619712 5.714106 3.420740 5.390116 7.028473 42 H 5.089137 2.874171 3.928326 6.399855 5.605360 43 H 4.950541 5.459977 7.196485 5.791729 3.496410 44 H 6.496733 4.463948 5.020052 7.290913 7.000552 45 H 6.353213 6.880538 8.607971 6.893762 4.856518 46 H 4.557365 5.139084 6.185383 4.630795 3.704618 47 H 8.295857 8.714900 10.420345 8.640695 6.870250 48 H 7.035100 7.438120 8.547837 6.985637 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822989 0.000000 19 C 1.381646 2.781082 7.985588 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736312 4.310492 6.802341 4.494540 4.988321 22 C 6.648286 7.298990 1.365074 7.994778 8.557699 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900641 7.800654 1.474503 9.251731 9.167432 25 C 4.866881 4.342544 7.253170 5.534439 5.064553 26 C 9.114134 9.158353 2.509402 10.477514 10.520470 27 C 8.087838 7.571498 2.481297 9.393163 8.944849 28 C 10.304479 10.148409 3.777946 11.661776 11.525001 29 C 9.405537 8.737019 3.759524 10.694440 10.101107 30 C 10.439458 9.964188 4.269391 11.764707 11.339268 31 C 11.787774 11.184385 5.703650 13.099178 12.550650 32 H 2.731918 3.837787 4.309580 3.952575 4.797541 33 H 4.128813 4.489837 3.605673 5.458304 5.741872 34 H 2.887873 4.129999 4.747981 4.162405 5.119907 35 H 4.569595 3.850066 4.088661 5.593000 5.005575 36 H 3.391542 3.002027 5.344935 4.173266 3.848719 37 H 4.554642 4.627862 4.298087 5.514634 5.573658 38 H 4.021840 2.914372 4.930287 5.079688 4.232786 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669593 4.803016 7.064697 4.354998 5.361144 43 H 7.567514 8.338514 2.208185 8.902137 9.583405 44 H 5.752680 4.892437 7.967913 6.315088 5.520064 45 H 9.242158 9.552514 2.738804 10.605488 10.886769 46 H 7.318908 6.606606 2.665639 8.581662 7.970621 47 H 11.238937 11.180433 4.653034 12.603901 12.554988 48 H 9.739609 8.814019 4.626658 10.975842 10.147293 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046461 8.836924 0.000000 24 C 7.780557 2.537805 9.793668 0.000000 25 C 2.088642 7.682490 5.596319 7.929407 0.000000 26 C 8.848199 3.028591 11.093496 1.398905 9.072970 27 C 7.897274 3.766958 9.746100 1.398316 7.686048 28 C 9.869624 4.409652 12.195004 2.419412 9.880156 29 C 9.024122 4.948630 10.978608 2.418901 8.619082 30 C 9.952754 5.211615 12.147117 2.795073 9.676976 31 C 11.175515 6.622378 13.421374 4.229351 10.747334 32 H 4.942142 4.218151 4.817566 5.690649 6.035911 33 H 3.202001 3.834555 6.119973 4.612902 3.872318 34 H 2.647507 4.584994 5.105704 6.003171 4.137294 35 H 6.396330 4.855757 5.746906 4.889894 6.521386 36 H 6.154746 5.777786 4.339024 6.393323 6.578676 37 H 7.004297 4.627610 5.941660 5.361499 7.592478 38 H 3.701547 5.678118 5.130478 5.604623 3.168741 39 H 4.705658 7.289017 3.369156 7.430911 4.301061 40 H 4.995253 8.488579 2.159434 9.961156 6.273240 41 H 5.779849 9.434879 2.139224 9.848309 5.540066 42 H 1.080634 6.926502 5.144346 8.160158 3.147575 43 H 7.610345 1.079206 9.807584 2.942074 8.491248 44 H 3.132766 8.509968 6.183718 8.503925 1.080562 45 H 9.030782 2.733192 11.337998 2.159269 9.483285 46 H 7.265272 4.026333 8.837789 2.141366 6.942220 47 H 10.738950 5.071797 13.186822 3.402283 10.811000 48 H 9.324130 5.888748 11.129057 3.401798 8.685314 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135678 8.073651 7.512899 8.385548 33 H 5.714940 4.877307 6.800939 6.111646 6.975207 34 H 7.044307 6.433105 8.253262 7.736722 8.562669 35 H 6.212261 4.690049 7.152702 5.873099 7.010985 36 H 7.674943 6.365795 8.732600 7.602610 8.704862 37 H 6.501438 5.569643 7.601680 6.818314 7.743696 38 H 6.939704 5.223870 7.781766 6.292974 7.503853 39 H 8.818115 7.022843 9.700393 8.095764 9.382647 40 H 11.127632 10.211755 12.360982 11.540426 12.554161 41 H 11.225875 9.498064 12.158840 10.577504 11.867482 42 H 9.157755 8.441589 10.260389 9.624810 10.476463 43 H 2.919307 4.307855 4.252977 5.307685 5.288936 44 H 9.647188 8.110159 10.342916 8.920703 10.012886 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292658 3.274576 0.000000 34 H 9.925582 2.612026 1.778364 0.000000 35 H 8.257572 3.057097 4.236965 4.729415 0.000000 36 H 9.988257 2.501875 4.715128 4.538870 1.774128 37 H 9.058872 2.479464 4.852997 4.875062 1.772712 38 H 8.669477 4.038252 2.590202 3.468255 3.464098 39 H 10.533636 4.296512 4.529728 4.590445 3.534862 40 H 13.915568 4.479598 6.133072 4.638602 6.465423 41 H 13.016413 5.775434 6.598262 6.122235 5.566816 42 H 11.746225 4.901633 3.585895 2.547582 6.828767 43 H 6.629024 5.152921 4.678662 5.370246 5.910139 44 H 10.985004 6.968267 4.767688 5.189341 7.121371 45 H 4.580975 6.840429 5.933994 7.074755 6.670543 46 H 4.598005 5.564137 4.373694 5.917309 3.842583 47 H 2.671442 8.952586 7.697058 9.098697 8.168304 48 H 2.673004 8.039922 6.590184 8.252962 6.094999 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136758 4.686481 2.431164 0.000000 40 H 4.982719 6.165453 6.055313 4.945805 0.000000 41 H 4.509611 6.275367 4.785726 2.500557 4.291371 42 H 6.422506 7.178466 4.529589 5.371308 4.634889 43 H 6.812822 5.587291 6.673636 8.349917 9.327425 44 H 7.261956 8.341005 3.693478 4.687898 7.088100 45 H 7.980198 6.702403 7.475560 9.323996 11.166251 46 H 5.540220 4.967426 4.298798 6.001554 9.453455 47 H 9.715432 8.510006 8.816635 10.758848 13.264937 48 H 7.851162 7.238107 6.366064 8.066137 11.880376 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479561 7.592982 0.000000 44 H 5.807352 4.162743 9.320943 0.000000 45 H 11.662259 9.216663 2.261767 10.139938 0.000000 46 H 8.478412 7.876745 4.774554 7.340790 4.286962 47 H 13.210007 11.081634 4.705396 11.281219 2.454513 48 H 10.520692 10.016926 6.327699 8.865563 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748654 0.0628843 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8415846357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000310 -0.000001438 -0.000001014 2 9 0.000000177 -0.000001119 -0.000000302 3 9 -0.000000060 0.000000418 0.000000036 4 8 -0.000000182 0.000000672 0.000000205 5 7 -0.000000138 -0.000000514 0.000001290 6 7 0.000000150 0.000000131 -0.000000691 7 7 -0.000000196 0.000000085 0.000001598 8 7 -0.000000176 -0.000000434 0.000002402 9 7 -0.000000044 0.000001438 -0.000000145 10 6 0.000000021 0.000000005 0.000000041 11 6 0.000000059 -0.000000116 -0.000000651 12 6 0.000000009 -0.000000599 0.000000594 13 6 -0.000000014 0.000000099 0.000000005 14 6 0.000000089 0.000000429 -0.000001293 15 6 0.000000099 -0.000000571 -0.000000679 16 6 0.000000003 -0.000000504 -0.000000035 17 6 -0.000000110 0.000000760 0.000000205 18 6 0.000000039 -0.000000515 -0.000000766 19 6 0.000000163 -0.000000357 -0.000000043 20 6 -0.000000160 0.000000894 0.000000181 21 6 0.000000095 -0.000001013 0.000001831 22 6 0.000000270 -0.000001203 -0.000000811 23 6 -0.000000068 0.000000314 -0.000000078 24 6 0.000000058 -0.000000072 -0.000000589 25 6 -0.000000175 0.000000044 0.000002277 26 6 0.000000211 -0.000000480 -0.000000656 27 6 -0.000000047 0.000000649 -0.000000337 28 6 0.000000132 -0.000000008 -0.000000667 29 6 0.000000033 0.000001029 -0.000000135 30 6 0.000000023 0.000000720 -0.000000410 31 6 -0.000000561 0.000000800 0.000000045 32 1 0.000000181 -0.000000619 -0.000000949 33 1 0.000000016 -0.000000640 0.000000654 34 1 0.000000138 -0.000001169 0.000000394 35 1 -0.000000036 0.000000899 -0.000001093 36 1 0.000000037 0.000000660 -0.000001266 37 1 0.000000108 0.000000311 -0.000001800 38 1 -0.000000128 0.000000661 0.000000820 39 1 -0.000000202 0.000001203 0.000000287 40 1 0.000000122 -0.000000832 -0.000000246 41 1 -0.000000241 0.000001416 0.000000271 42 1 0.000000070 -0.000001414 0.000001559 43 1 0.000000312 -0.000001599 -0.000000948 44 1 -0.000000300 0.000000482 0.000002679 45 1 0.000000216 -0.000000986 -0.000000933 46 1 -0.000000112 0.000000879 -0.000000212 47 1 0.000000065 -0.000000335 -0.000000683 48 1 -0.000000253 0.000001541 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000743 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 0.000000069 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 20 110 DE= -3.37D-11 DEPred=-6.95D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00316 0.00353 0.00557 Eigenvalues --- 0.00666 0.01004 0.01181 0.01526 0.01679 Eigenvalues --- 0.01838 0.01904 0.02012 0.02111 0.02123 Eigenvalues --- 0.02173 0.02187 0.02208 0.02215 0.02229 Eigenvalues --- 0.02230 0.02238 0.02247 0.02263 0.02276 Eigenvalues --- 0.02304 0.02310 0.02337 0.02475 0.02519 Eigenvalues --- 0.02602 0.02861 0.02948 0.03589 0.03973 Eigenvalues --- 0.04934 0.04971 0.05304 0.05466 0.05600 Eigenvalues --- 0.05684 0.05903 0.06100 0.06619 0.06932 Eigenvalues --- 0.07476 0.08047 0.08300 0.09485 0.12367 Eigenvalues --- 0.13847 0.14373 0.15190 0.15904 0.15984 Eigenvalues --- 0.15991 0.15997 0.15999 0.16002 0.16011 Eigenvalues --- 0.16020 0.16061 0.16145 0.16628 0.16861 Eigenvalues --- 0.17970 0.19210 0.20886 0.21982 0.22443 Eigenvalues --- 0.22517 0.22871 0.23285 0.23776 0.24145 Eigenvalues --- 0.24489 0.24637 0.24775 0.24970 0.25096 Eigenvalues --- 0.25363 0.25783 0.26201 0.26926 0.27852 Eigenvalues --- 0.27985 0.28978 0.29887 0.31063 0.31787 Eigenvalues --- 0.32286 0.32612 0.34028 0.34534 0.34633 Eigenvalues --- 0.34713 0.34792 0.34862 0.35004 0.35214 Eigenvalues --- 0.35490 0.35511 0.35552 0.35633 0.35688 Eigenvalues --- 0.35724 0.35796 0.35821 0.36089 0.36167 Eigenvalues --- 0.36432 0.40090 0.42039 0.42695 0.42842 Eigenvalues --- 0.43115 0.44197 0.45139 0.45916 0.46362 Eigenvalues --- 0.46888 0.47045 0.47587 0.48030 0.48524 Eigenvalues --- 0.48942 0.49585 0.50177 0.50754 0.51952 Eigenvalues --- 0.53011 0.53766 0.55475 0.56408 0.61463 Eigenvalues --- 0.63713 0.66772 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.17183873D-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= 1.09399303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55985 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88078 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94214 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.988289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756131 2.566246 2 9 0 -3.543371 -1.064386 1.751931 3 9 0 -7.013242 -1.084926 -1.384295 4 8 0 -0.862912 0.247566 -1.285256 5 7 0 -2.102820 2.038663 0.692599 6 7 0 1.537937 -1.033576 0.245860 7 7 0 -1.813268 2.731610 -0.432905 8 7 0 -3.461585 3.752092 0.709107 9 7 0 8.616610 1.011450 -1.643825 10 6 0 -1.550180 -0.226210 -0.152447 11 6 0 -0.892487 -1.580457 0.255430 12 6 0 -1.404816 0.801786 0.992760 13 6 0 -3.031920 -0.458071 -0.478799 14 6 0 -0.804426 -2.536434 -0.938015 15 6 0 0.471512 -1.408381 0.874408 16 6 0 -3.957968 -0.864476 0.476876 17 6 0 -3.518076 -0.274839 -1.772109 18 6 0 2.642573 -0.990313 1.071784 19 6 0 -5.295661 -1.082335 0.208436 20 6 0 -4.853744 -0.481084 -2.094445 21 6 0 -3.089088 2.662038 1.353754 22 6 0 2.397828 -1.348158 2.366185 23 6 0 -5.720280 -0.881205 -1.093506 24 6 0 3.937114 -0.570121 0.504543 25 6 0 -2.655532 3.746360 -0.377921 26 6 0 5.120651 -0.636203 1.247379 27 6 0 3.989573 -0.091547 -0.808280 28 6 0 6.324516 -0.230062 0.700048 29 6 0 5.189422 0.316234 -1.365532 30 6 0 6.364471 0.249977 -0.612510 31 6 0 7.610672 0.671337 -1.183992 32 1 0 -1.541926 -2.019607 1.017012 33 1 0 -0.345626 1.026669 1.126214 34 1 0 -1.811755 0.414552 1.925186 35 1 0 -0.142178 -2.124484 -1.698782 36 1 0 -1.790187 -2.697975 -1.378310 37 1 0 -0.409445 -3.502375 -0.615965 38 1 0 -1.040471 1.204193 -1.362722 39 1 0 -2.815942 0.030263 -2.537549 40 1 0 -5.977902 -1.396714 0.987607 41 1 0 -5.224110 -0.337060 -3.101988 42 1 0 -3.493157 2.294144 2.286038 43 1 0 3.083713 -1.389059 3.198396 44 1 0 -2.683290 4.505136 -1.146753 45 1 0 5.108734 -1.015510 2.262773 46 1 0 3.072975 -0.043828 -1.382711 47 1 0 7.237107 -0.285502 1.282080 48 1 0 5.221853 0.687780 -2.383252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416270 0.000000 3 F 8.729054 4.677215 0.000000 4 O 4.628568 4.258002 6.293798 0.000000 5 N 5.099244 3.581380 6.179202 2.942331 0.000000 6 N 2.557395 5.299895 8.705326 3.122453 4.784698 7 N 5.971815 4.709177 6.520032 2.792876 1.353061 8 N 7.173359 4.928755 6.355575 4.797112 2.186860 9 N 9.348712 12.794740 15.771950 9.517007 11.019084 10 C 3.871001 2.881320 5.665677 1.407145 2.479751 11 C 2.835717 3.087560 6.355933 2.390869 3.841099 12 C 3.691384 2.938087 6.376873 2.406278 1.451609 13 C 5.019706 2.367564 4.130835 2.419274 2.910169 14 C 3.908864 4.111515 6.391826 2.806181 5.027548 15 C 1.748212 4.124035 7.824826 3.031006 4.306083 16 C 5.219903 1.355589 3.584306 3.731101 3.452003 17 C 6.257893 3.611493 3.608715 2.749514 3.664700 18 C 2.536378 6.223663 9.963736 4.401864 5.642448 19 C 6.516362 2.335213 2.342410 4.863025 4.491021 20 C 7.393021 4.105111 2.352099 4.136721 4.656643 21 C 5.972041 3.775070 6.077469 4.213064 1.341062 22 C 1.717333 5.979605 10.134280 5.148960 5.875991 23 C 7.477731 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599863 11.123984 5.187700 6.581938 25 C 7.105399 5.335523 6.583597 4.034638 2.089913 26 C 4.708383 8.689257 12.424106 6.557310 7.722772 27 C 4.970609 8.015382 11.062574 4.887650 6.626287 28 C 6.081072 9.958803 13.526680 7.471859 8.727380 29 C 6.287751 9.374773 12.282858 6.053256 7.770422 30 C 6.763470 10.270514 13.466284 7.258626 8.752012 31 C 8.193880 11.663835 14.730358 8.484779 9.987147 32 H 2.772091 2.336307 6.047743 3.301753 4.109671 33 H 3.316615 3.871641 7.430921 2.586459 2.073616 34 H 3.412176 2.283806 6.344806 3.351883 2.059545 35 H 4.371200 4.959773 6.956371 2.513381 5.186002 36 H 4.780904 3.942167 5.466467 3.089452 5.179010 37 H 3.808013 4.623009 7.074215 3.836097 5.939946 38 H 5.232249 4.594782 6.396446 0.976045 2.459526 39 H 6.472768 4.486318 4.493436 2.330190 3.869893 40 H 6.911896 2.573242 2.606734 5.833754 5.187013 41 H 8.350659 5.187911 2.590514 4.760499 5.457601 42 H 5.866621 3.401105 6.105772 4.884753 2.130107 43 H 2.453444 6.790870 11.092432 6.193345 6.702866 44 H 8.044897 6.337325 7.074865 4.632479 3.131079 45 H 4.439776 8.667310 12.658919 7.060059 7.987486 46 H 4.895007 7.392128 10.139806 3.947862 5.952523 47 H 6.782489 10.818785 14.519679 8.513852 9.642793 48 H 7.109290 9.848806 12.403143 6.198690 8.058324 6 7 8 9 10 6 N 0.000000 7 N 5.086051 0.000000 8 N 6.936312 2.250005 0.000000 9 N 7.606619 10.639907 12.606752 0.000000 10 C 3.216668 2.982712 4.496958 10.349861 0.000000 11 C 2.491211 4.462685 5.936510 10.037334 1.559777 12 C 3.547704 2.433839 3.607640 10.364580 1.545770 13 C 4.662609 3.414862 4.395589 11.798517 1.534868 14 C 3.024369 5.387503 7.022753 10.091658 2.551549 15 C 1.293373 4.905997 6.490536 8.862262 2.557185 16 C 5.503357 4.284772 4.648981 12.889394 2.569217 17 C 5.496467 3.706558 4.730306 12.203344 2.549174 18 C 1.379943 5.997609 7.738390 6.860809 4.434159 19 C 6.833874 5.204282 5.194823 14.190351 3.858991 20 C 6.829045 4.725105 5.264769 13.560278 3.840554 21 C 6.024479 2.196522 1.320054 12.195625 3.602618 22 C 2.309579 6.497133 7.942996 7.766671 4.815500 23 C 7.382333 5.362235 5.460637 14.471745 4.324853 24 C 2.457185 6.696799 8.571121 5.386514 5.537174 25 C 6.389215 1.319905 1.353287 11.668051 4.129644 26 C 3.741228 7.889534 9.654100 4.826546 6.828440 27 C 2.830044 6.464061 8.520316 4.829514 5.580064 28 C 4.874758 8.733763 10.565293 3.505536 7.920707 29 C 4.213302 7.466023 9.536727 3.508046 6.869356 30 C 5.067518 8.547875 10.514887 2.591443 7.942299 31 C 6.467559 9.675717 11.647736 1.157166 9.262337 32 H 3.324529 4.974932 6.090353 10.929923 2.141022 33 H 2.927018 2.737087 4.160662 9.380565 2.157690 34 H 4.017168 3.305957 3.916626 11.038338 2.189875 35 H 2.791863 5.289295 7.165929 9.303411 2.824370 36 H 4.060119 5.511327 6.982424 11.051324 2.769471 37 H 3.260369 6.392714 7.981144 10.144002 3.499911 38 H 3.774034 1.948019 4.079958 9.663094 1.941809 39 H 5.275924 3.568215 4.980928 11.509331 2.712314 40 H 7.561077 6.033663 5.737562 15.024096 4.719590 41 H 7.577499 5.307974 5.861067 13.982498 4.712732 42 H 6.367727 3.225841 2.147864 12.795920 4.009184 43 H 3.351606 7.358442 8.687285 7.734500 5.835523 44 H 7.101792 2.100456 2.148729 11.838101 4.965705 45 H 4.101080 8.319958 9.929465 5.628078 7.127231 46 H 2.447077 5.699172 7.841249 5.649219 4.787523 47 H 5.840711 9.692957 11.449562 3.485115 8.903807 48 H 4.842162 7.581163 9.713639 3.489396 7.188345 11 12 13 14 15 11 C 0.000000 12 C 2.545823 0.000000 13 C 2.525077 2.529860 0.000000 14 C 1.531653 3.902829 3.080942 0.000000 15 C 1.507727 2.901629 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839556 4.480420 17 C 3.565006 3.642731 1.393762 3.629659 4.919938 18 C 3.675780 4.427101 5.906560 4.279204 2.219739 19 C 4.431509 4.393603 2.446737 4.857978 5.814646 20 C 4.735197 4.803300 2.435136 4.686019 6.167035 21 C 4.902053 2.535277 3.618923 6.123398 5.429176 22 C 3.916047 4.579155 6.194219 4.752281 2.437154 23 C 5.061242 5.080177 2.790016 5.189373 6.518351 24 C 4.940433 5.536849 7.038959 5.331937 3.584672 25 C 5.646631 3.480456 4.222450 6.573721 6.157767 26 C 6.167124 6.686880 8.335216 6.594950 4.727564 27 C 5.213718 5.756842 7.038768 5.383004 4.116096 28 C 7.355705 7.803395 9.433163 7.669708 5.972980 29 C 6.573780 7.020063 8.305197 6.651819 5.500027 30 C 7.534405 7.952560 9.423978 7.698254 6.299844 31 C 8.913262 9.275467 10.725559 9.009116 7.715558 32 H 1.092992 2.824826 2.626009 2.152476 2.108997 33 H 2.802574 1.090993 3.463624 4.143337 2.580811 34 H 2.759201 1.088562 2.833622 4.233314 3.104919 35 H 2.162840 4.171536 3.551887 1.089514 2.740571 36 H 2.173436 4.244857 2.714441 1.091642 3.442830 37 H 2.164816 4.701548 4.020444 1.092139 2.717004 38 H 3.224064 2.417224 2.740494 3.772053 3.757178 39 H 3.754308 3.879382 2.126868 3.632167 4.951616 40 H 5.141136 5.074105 3.422019 5.636652 6.450418 41 H 5.619720 5.714100 3.420740 5.390142 7.028483 42 H 5.089143 2.874173 3.928327 6.399866 5.605354 43 H 4.950540 5.459993 7.196490 5.791718 3.496410 44 H 6.496732 4.463946 5.020073 7.290913 7.000540 45 H 6.353208 6.880540 8.607973 6.893745 4.856514 46 H 4.557371 5.138924 6.185337 4.630883 3.704619 47 H 8.295856 8.714857 10.420335 8.640704 6.870249 48 H 7.035105 7.437957 8.547788 6.985721 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628491 6.822993 0.000000 19 C 1.381645 2.781081 7.985574 0.000000 20 C 2.749745 1.389405 8.153471 2.420755 0.000000 21 C 3.736331 4.310487 6.802287 4.494557 4.988317 22 C 6.648277 7.299001 1.365074 7.994768 8.557707 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900616 7.800653 1.474503 9.251711 9.167434 25 C 4.866912 4.342555 7.253112 5.534473 5.064571 26 C 9.114116 9.158357 2.509402 10.477499 10.520476 27 C 8.087797 7.571484 2.481296 9.393133 8.944843 28 C 10.304454 10.148408 3.777946 11.661757 11.525003 29 C 9.405493 8.737002 3.759523 10.694407 10.101100 30 C 10.439421 9.964178 4.269390 11.764679 11.339265 31 C 11.787733 11.184372 5.703649 13.099147 12.550644 32 H 2.731910 3.837783 4.309580 3.952568 4.797536 33 H 4.128812 4.489837 3.605621 5.458302 5.741872 34 H 2.887862 4.129985 4.747944 4.162391 5.119892 35 H 4.569613 3.850098 4.088670 5.593026 5.005614 36 H 3.391565 3.002044 5.344945 4.173296 3.848745 37 H 4.554649 4.627877 4.298112 5.514647 5.573679 38 H 4.021853 2.914388 4.930263 5.079703 4.232803 39 H 3.345376 1.082579 6.623009 3.863588 2.147197 40 H 2.150408 3.863338 8.630460 1.082310 3.406047 41 H 3.832695 2.164024 8.929267 3.394033 1.083077 42 H 3.669604 4.803004 7.064648 4.355004 5.361131 43 H 7.567505 8.338527 2.208185 8.902126 9.583413 44 H 5.752714 4.892454 7.967853 6.315129 5.520090 45 H 9.242150 9.552525 2.738803 10.605480 10.886778 46 H 7.318859 6.606584 2.665639 8.581627 7.970611 47 H 11.238918 11.180436 4.653034 12.603885 12.554993 48 H 9.739556 8.813994 4.626657 10.975803 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046467 8.836923 0.000000 24 C 7.780458 2.537805 9.793661 0.000000 25 C 2.088642 7.682492 5.596347 7.929295 0.000000 26 C 8.848137 3.028592 11.093492 1.398905 9.072898 27 C 7.897092 3.766955 9.746085 1.398316 7.685841 28 C 9.869525 4.409652 12.194997 2.419412 9.880041 29 C 9.023915 4.948627 10.978591 2.418901 8.618842 30 C 9.952588 5.211614 12.147104 2.795073 9.676786 31 C 11.175326 6.622376 13.421359 4.229350 10.747114 32 H 4.942155 4.218149 4.817561 5.690651 6.035920 33 H 3.201998 3.834563 6.119971 4.612816 3.872313 34 H 2.647510 4.584999 5.105689 6.003107 4.137295 35 H 6.396331 4.855747 5.746941 4.889918 6.521383 36 H 6.154759 5.777779 4.339055 6.393346 6.578682 37 H 7.004303 4.627597 5.941679 5.361550 7.592479 38 H 3.701539 5.678129 5.130494 5.604571 3.168733 39 H 4.705645 7.289037 3.369156 7.430918 4.301059 40 H 4.995276 8.488563 2.159433 9.961131 6.273279 41 H 5.779840 9.434892 2.139223 9.848320 5.540077 42 H 1.080634 6.926506 5.144340 8.160065 3.147575 43 H 7.610359 1.079206 9.807581 2.942073 8.491260 44 H 3.132766 8.509968 6.183754 8.503808 1.080562 45 H 9.030779 2.733196 11.337998 2.159268 9.483275 46 H 7.265052 4.026329 8.837770 2.141366 6.941968 47 H 10.738875 5.071798 13.186817 3.402283 10.810912 48 H 9.323876 5.888745 11.129036 3.401798 8.685014 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135682 8.073652 7.512904 8.385552 33 H 5.714893 4.877153 6.800866 6.111486 6.975085 34 H 7.044271 6.432991 8.253205 7.736599 8.562573 35 H 6.212263 4.690117 7.152717 5.873169 7.011029 36 H 7.674949 6.365850 8.732616 7.602669 8.704902 37 H 6.501458 5.569749 7.601721 6.818427 7.743778 38 H 6.939677 5.223763 7.781719 6.292857 7.503767 39 H 8.818127 7.022838 9.700401 8.095755 9.382645 40 H 11.127612 10.211721 12.360957 11.540389 12.554128 41 H 11.225888 9.498070 12.158853 10.577510 11.867490 42 H 9.157698 8.441420 10.260297 9.624618 10.476308 43 H 2.919311 4.307850 4.252978 5.307680 5.288933 44 H 9.647110 8.109942 10.342792 8.920446 10.012680 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790590 0.000000 33 H 8.292526 3.274577 0.000000 34 H 9.925475 2.612032 1.778364 0.000000 35 H 8.257621 3.057096 4.236951 4.729412 0.000000 36 H 9.988302 2.501877 4.715121 4.538874 1.774128 37 H 9.058963 2.479462 4.852988 4.875062 1.772713 38 H 8.669381 4.038252 2.590198 3.468249 3.464095 39 H 10.533631 4.296509 4.529729 4.590433 3.534894 40 H 13.915532 4.479591 6.133069 4.638590 6.465448 41 H 13.016421 5.775431 6.598261 6.122219 5.566858 42 H 11.746048 4.901650 3.585894 2.547586 6.828772 43 H 6.629020 5.152918 4.678680 5.370259 5.910125 44 H 10.984765 6.968276 4.767682 5.189342 7.121366 45 H 4.580975 6.840425 5.933996 7.074759 6.670519 46 H 4.598004 5.564144 4.373500 5.917168 3.842686 47 H 2.671442 8.952587 7.697007 9.098657 8.168307 48 H 2.673004 8.039929 6.589994 8.252813 6.095093 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807039 0.000000 39 H 3.136764 4.686496 2.431178 0.000000 40 H 4.982750 6.165465 6.055327 4.945804 0.000000 41 H 4.509635 6.275391 4.785743 2.500558 4.291370 42 H 6.422523 7.178477 4.529582 5.371291 4.634902 43 H 6.812812 5.587272 6.673653 8.349938 9.327407 44 H 7.261960 8.341004 3.693470 4.687900 7.088146 45 H 7.980181 6.702383 7.475562 9.324013 11.166238 46 H 5.540295 4.967565 4.298651 6.001540 9.453417 47 H 9.715438 8.510029 8.816602 10.758859 13.264915 48 H 7.851239 7.238247 6.365915 8.066120 11.880333 41 42 43 44 45 41 H 0.000000 42 H 6.241014 0.000000 43 H 10.479574 7.592997 0.000000 44 H 5.807373 4.162743 9.320954 0.000000 45 H 11.662274 9.216663 2.261778 10.139923 0.000000 46 H 8.478415 7.876543 4.774548 7.340527 4.286961 47 H 13.210020 11.081564 4.705399 11.281122 2.454515 48 H 10.520695 10.016690 6.327692 8.865237 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748638 0.0628852 0.0597164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8435131722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000002 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000301 -0.000001414 -0.000000788 2 9 0.000000203 -0.000001208 -0.000000130 3 9 0.000000021 0.000000384 -0.000000004 4 8 0.000000149 0.000000537 0.000000375 5 7 0.000000495 -0.000000572 0.000001243 6 7 -0.000000130 -0.000000285 -0.000000600 7 7 -0.000000533 0.000000240 0.000002124 8 7 -0.000000031 -0.000000545 0.000002373 9 7 -0.000000224 0.000001200 -0.000000030 10 6 -0.000000107 0.000000019 -0.000000037 11 6 0.000000114 -0.000000481 -0.000000931 12 6 0.000000026 -0.000000666 0.000000883 13 6 0.000000062 0.000000104 0.000000032 14 6 -0.000000040 0.000000582 -0.000001188 15 6 0.000000308 -0.000000214 -0.000000863 16 6 0.000000108 -0.000000401 -0.000000245 17 6 -0.000000128 0.000000736 0.000000123 18 6 0.000000258 -0.000000431 -0.000000611 19 6 0.000000025 -0.000000434 -0.000000122 20 6 -0.000000088 0.000000904 0.000000140 21 6 -0.000000348 -0.000000792 0.000001512 22 6 0.000000178 -0.000001120 -0.000000992 23 6 -0.000000151 0.000000301 0.000000075 24 6 0.000000021 -0.000000111 -0.000000523 25 6 -0.000000218 0.000000168 0.000002022 26 6 0.000000073 -0.000000362 -0.000000651 27 6 -0.000000032 0.000000603 -0.000000479 28 6 0.000000053 -0.000000138 -0.000000524 29 6 -0.000000331 0.000000974 -0.000000223 30 6 -0.000000048 0.000000548 -0.000000198 31 6 0.000000028 0.000001232 -0.000000320 32 1 0.000000176 -0.000000627 -0.000000925 33 1 0.000000038 -0.000000688 0.000000567 34 1 0.000000150 -0.000001049 0.000000456 35 1 -0.000000006 0.000000909 -0.000001111 36 1 0.000000013 0.000000664 -0.000001260 37 1 0.000000133 0.000000322 -0.000001845 38 1 -0.000000403 0.000000674 0.000000667 39 1 -0.000000222 0.000001248 0.000000251 40 1 0.000000153 -0.000000843 -0.000000209 41 1 -0.000000203 0.000001416 0.000000265 42 1 0.000000109 -0.000001444 0.000001625 43 1 0.000000315 -0.000001613 -0.000000934 44 1 -0.000000376 0.000000510 0.000002775 45 1 0.000000260 -0.000000966 -0.000000904 46 1 -0.000000069 0.000000932 -0.000000194 47 1 0.000000147 -0.000000368 -0.000000633 48 1 -0.000000228 0.000001561 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002775 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000079 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 20 111 DE= 2.23D-11 DEPred=-4.99D-11 R=-4.47D-01 Trust test=-4.47D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00252 0.00316 0.00363 0.00564 Eigenvalues --- 0.00669 0.00995 0.01176 0.01524 0.01667 Eigenvalues --- 0.01832 0.01896 0.02009 0.02110 0.02122 Eigenvalues --- 0.02174 0.02184 0.02208 0.02212 0.02228 Eigenvalues --- 0.02230 0.02237 0.02247 0.02263 0.02275 Eigenvalues --- 0.02304 0.02310 0.02335 0.02460 0.02518 Eigenvalues --- 0.02592 0.02829 0.02930 0.03577 0.03975 Eigenvalues --- 0.04938 0.04975 0.05298 0.05468 0.05595 Eigenvalues --- 0.05672 0.05880 0.06040 0.06478 0.06904 Eigenvalues --- 0.07470 0.08055 0.08283 0.09477 0.12437 Eigenvalues --- 0.13445 0.14385 0.15099 0.15845 0.15982 Eigenvalues --- 0.15991 0.15998 0.16000 0.16003 0.16010 Eigenvalues --- 0.16021 0.16057 0.16146 0.16611 0.16831 Eigenvalues --- 0.17968 0.19182 0.20902 0.21979 0.22442 Eigenvalues --- 0.22496 0.22836 0.23250 0.23774 0.24161 Eigenvalues --- 0.24377 0.24623 0.24772 0.24972 0.25052 Eigenvalues --- 0.25256 0.25783 0.26140 0.26866 0.27847 Eigenvalues --- 0.27898 0.28944 0.29767 0.31111 0.31805 Eigenvalues --- 0.32312 0.32604 0.33978 0.34543 0.34644 Eigenvalues --- 0.34748 0.34784 0.34922 0.35002 0.35235 Eigenvalues --- 0.35500 0.35508 0.35556 0.35627 0.35692 Eigenvalues --- 0.35728 0.35802 0.35813 0.36037 0.36163 Eigenvalues --- 0.36410 0.39958 0.42040 0.42446 0.42854 Eigenvalues --- 0.43064 0.43768 0.45114 0.45874 0.46392 Eigenvalues --- 0.46918 0.47086 0.47570 0.48046 0.48489 Eigenvalues --- 0.48826 0.49445 0.50100 0.50721 0.52086 Eigenvalues --- 0.52883 0.53708 0.55462 0.56187 0.61457 Eigenvalues --- 0.63431 0.66886 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.24391664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34837566D-03 Quartic linear search produced a step of -0.68111. Iteration 1 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 -0.00000 -0.00000 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1.87270 A21 1.94792 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94214 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 0.00000 1.89087 A36 1.98288 0.00000 -0.00000 0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 0.00000 -0.00000 2.18890 A39 2.07779 0.00000 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-0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.628119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741696 -1.756079 2.566248 2 9 0 -3.543379 -1.064397 1.751917 3 9 0 -7.013225 -1.084944 -1.384337 4 8 0 -0.862909 0.247611 -1.285234 5 7 0 -2.102855 2.038663 0.692642 6 7 0 1.537948 -1.033570 0.245852 7 7 0 -1.813324 2.731627 -0.432857 8 7 0 -3.461651 3.752069 0.709176 9 7 0 8.616646 1.011349 -1.643855 10 6 0 -1.550181 -0.226189 -0.152438 11 6 0 -0.892479 -1.580436 0.255421 12 6 0 -1.404833 0.801793 0.992784 13 6 0 -3.031916 -0.458059 -0.478804 14 6 0 -0.804409 -2.536395 -0.938038 15 6 0 0.471519 -1.408357 0.874402 16 6 0 -3.957968 -0.864480 0.476860 17 6 0 -3.518064 -0.274822 -1.772117 18 6 0 2.642581 -0.990296 1.071781 19 6 0 -5.295657 -1.082349 0.208408 20 6 0 -4.853727 -0.481078 -2.094465 21 6 0 -3.089132 2.662014 1.353809 22 6 0 2.397828 -1.348117 2.366187 23 6 0 -5.720268 -0.881213 -1.093536 24 6 0 3.937127 -0.570125 0.504536 25 6 0 -2.655605 3.746362 -0.377858 26 6 0 5.120649 -0.636126 1.247404 27 6 0 3.989608 -0.091652 -0.808323 28 6 0 6.324520 -0.230010 0.700066 29 6 0 5.189462 0.316104 -1.365581 30 6 0 6.364496 0.249924 -0.612529 31 6 0 7.610703 0.671258 -1.184017 32 1 0 -1.541915 -2.019601 1.016997 33 1 0 -0.345645 1.026689 1.126238 34 1 0 -1.811763 0.414541 1.925206 35 1 0 -0.142168 -2.124427 -1.698801 36 1 0 -1.790170 -2.697942 -1.378332 37 1 0 -0.409416 -3.502336 -0.616002 38 1 0 -1.040496 1.204233 -1.362699 39 1 0 -2.815927 0.030291 -2.537550 40 1 0 -5.977901 -1.396740 0.987572 41 1 0 -5.224086 -0.337051 -3.102010 42 1 0 -3.493187 2.294103 2.286092 43 1 0 3.083710 -1.389012 3.198401 44 1 0 -2.683381 4.505147 -1.146681 45 1 0 5.108717 -1.015347 2.262830 46 1 0 3.073021 -0.043992 -1.382778 47 1 0 7.237098 -0.285387 1.282123 48 1 0 5.221910 0.687570 -2.383330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416268 0.000000 3 F 8.729052 4.677216 0.000000 4 O 4.628546 4.258001 6.293800 0.000000 5 N 5.099210 3.581362 6.179199 2.942334 0.000000 6 N 2.557395 5.299911 8.705327 3.122461 4.784735 7 N 5.971788 4.709153 6.520008 2.792879 1.353061 8 N 7.173320 4.928725 6.355562 4.797119 2.186860 9 N 9.348714 12.794772 15.771958 9.517031 11.019179 10 C 3.870984 2.881318 5.665676 1.407145 2.479751 11 C 2.835718 3.087566 6.355930 2.390868 3.841100 12 C 3.691352 2.938082 6.376876 2.406276 1.451610 13 C 5.019696 2.367564 4.130835 2.419275 2.910165 14 C 3.908881 4.111520 6.391814 2.806182 5.027548 15 C 1.748212 4.124045 7.824825 3.031000 4.306088 16 C 5.219898 1.355589 3.584306 3.731101 3.451992 17 C 6.257882 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223678 9.963737 4.401863 5.642473 19 C 6.516360 2.335213 2.342410 4.863025 4.491011 20 C 7.393012 4.105110 2.352099 4.136722 4.656647 21 C 5.972001 3.775045 6.077471 4.213070 1.341063 22 C 1.717332 5.979612 10.134279 5.148945 5.875984 23 C 7.477726 3.587340 1.340824 4.990484 4.980139 24 C 3.983456 7.599883 11.123987 5.187708 6.581986 25 C 7.105369 5.335493 6.583569 4.034644 2.089913 26 C 4.708383 8.689265 12.424106 6.557302 7.722776 27 C 4.970611 8.015420 11.062584 4.887685 6.626405 28 C 6.081072 9.958816 13.526681 7.471859 8.727404 29 C 6.287753 9.374811 12.282869 6.053292 7.770546 30 C 6.763472 10.270542 13.466291 7.258645 8.752091 31 C 8.193882 11.663865 14.730365 8.484800 9.987235 32 H 2.772094 2.336318 6.047745 3.301752 4.109668 33 H 3.316585 3.871642 7.430922 2.586450 2.073617 34 H 3.412137 2.283808 6.344820 3.351883 2.059544 35 H 4.371217 4.959774 6.956353 2.513379 5.186002 36 H 4.780917 3.942166 5.466452 3.089460 5.179009 37 H 3.808043 4.623020 7.074208 3.836096 5.939946 38 H 5.232234 4.594773 6.396429 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869906 40 H 6.911897 2.573242 2.606734 5.833754 5.186999 41 H 8.350649 5.187911 2.590514 4.760501 5.457608 42 H 5.866575 3.401086 6.105790 4.884758 2.130107 43 H 2.453443 6.790875 11.092431 6.193328 6.702853 44 H 8.044870 6.337293 7.074825 4.632486 3.131079 45 H 4.439776 8.667306 12.658915 7.060038 7.987442 46 H 4.895010 7.392178 10.139820 3.947923 5.952690 47 H 6.782489 10.818791 14.519677 8.513843 9.642792 48 H 7.109293 9.848854 12.403158 6.198742 8.058489 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640026 12.606885 0.000000 10 C 3.216682 2.982709 4.496957 10.349889 0.000000 11 C 2.491210 4.462686 5.936509 10.037333 1.559778 12 C 3.547734 2.433840 3.607640 10.364642 1.545770 13 C 4.662617 3.414846 4.395582 11.798538 1.534867 14 C 3.024354 5.387502 7.022751 10.091628 2.551548 15 C 1.293372 4.906007 6.490541 8.862262 2.557185 16 C 5.503367 4.284748 4.648959 12.889418 2.569216 17 C 5.496467 3.706547 4.730312 12.203355 2.549174 18 C 1.379944 5.997644 7.738420 6.860810 4.434166 19 C 6.833882 5.204255 5.194799 14.190371 3.858991 20 C 6.829044 4.725089 5.264771 13.560286 3.840554 21 C 6.024514 2.196521 1.320053 12.195733 3.602619 22 C 2.309579 6.497135 7.942989 7.766673 4.815493 23 C 7.382335 5.362213 5.460625 14.471757 4.324852 24 C 2.457185 6.696861 8.571181 5.386515 5.537188 25 C 6.389260 1.319905 1.353287 11.668191 4.129641 26 C 3.741232 7.889551 9.654108 4.826546 6.828439 27 C 2.830041 6.464201 8.520461 4.829514 5.580103 28 C 4.874760 8.733803 10.565328 3.505536 7.920713 29 C 4.213300 7.466173 9.536888 3.508047 6.869395 30 C 5.067518 8.547975 10.514993 2.591444 7.942322 31 C 6.467559 9.675828 11.647858 1.157166 9.262363 32 H 3.324527 4.974928 6.090346 10.929921 2.141022 33 H 2.927058 2.737092 4.160664 9.380635 2.157689 34 H 4.017191 3.305957 3.916625 11.038392 2.189878 35 H 2.791852 5.289295 7.165928 9.303383 2.824367 36 H 4.060109 5.511323 6.982419 11.051297 2.769472 37 H 3.260342 6.392714 7.981142 10.143946 3.499911 38 H 3.774065 1.948025 4.079966 9.663159 1.941808 39 H 5.275922 3.568216 4.980946 11.509340 2.712315 40 H 7.561086 6.033634 5.737530 15.024118 4.719589 41 H 7.577495 5.307962 5.861076 13.982499 4.712732 42 H 6.367755 3.225841 2.147864 12.796015 4.009186 43 H 3.351606 7.358440 8.687272 7.734504 5.835514 44 H 7.101841 2.100456 2.148729 11.838261 4.965702 45 H 4.101088 8.319927 9.929415 5.628077 7.127216 46 H 2.447070 5.699367 7.841447 5.649219 4.787582 47 H 5.840714 9.692970 11.449565 3.485115 8.903805 48 H 4.842158 7.581361 9.713854 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487047 0.000000 16 C 3.155765 3.092110 1.391419 3.839554 4.480424 17 C 3.565001 3.642736 1.393762 3.629645 4.919933 18 C 3.675780 4.427118 5.906565 4.279198 2.219740 19 C 4.431510 4.393603 2.446737 4.857973 5.814650 20 C 4.735191 4.803305 2.435136 4.686003 6.167031 21 C 4.902053 2.535276 3.618922 6.123396 5.429179 22 C 3.916047 4.579146 6.194215 4.752287 2.437154 23 C 5.061239 5.080179 2.790016 5.189362 6.518350 24 C 4.940433 5.536883 7.038968 5.331923 3.584672 25 C 5.646630 3.480457 4.222435 6.573718 6.157775 26 C 6.167127 6.686879 8.335216 6.594960 4.727566 27 C 5.213713 5.756928 7.038795 5.382954 4.116094 28 C 7.355707 7.803409 9.433167 7.669708 5.972982 29 C 6.573775 7.020150 8.305225 6.651770 5.500026 30 C 7.534404 7.952613 9.423995 7.698229 6.299845 31 C 8.913261 9.275526 10.725578 9.009088 7.715559 32 H 1.092992 2.824826 2.626012 2.152476 2.108997 33 H 2.802579 1.090993 3.463624 4.143341 2.580819 34 H 2.759203 1.088562 2.833632 4.233315 3.104920 35 H 2.162840 4.171536 3.551876 1.089514 2.740574 36 H 2.173435 4.244858 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772052 3.757185 39 H 3.754301 3.879389 2.126869 3.632151 4.951609 40 H 5.141139 5.074104 3.422018 5.636649 6.450423 41 H 5.619713 5.714105 3.420740 5.390124 7.028476 42 H 5.089141 2.874171 3.928335 6.399864 5.605352 43 H 4.950540 5.459980 7.196484 5.791725 3.496410 44 H 6.496733 4.463948 5.020054 7.290911 7.000550 45 H 6.353217 6.880504 8.607963 6.893780 4.856520 46 H 4.557362 5.139049 6.185377 4.630803 3.704615 47 H 8.295860 8.714852 10.420333 8.640717 6.870252 48 H 7.035098 7.438071 8.547826 6.985652 6.129595 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628500 6.822991 0.000000 19 C 1.381646 2.781082 7.985581 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736318 4.310499 6.802311 4.494547 4.988329 22 C 6.648279 7.298993 1.365074 7.994771 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900629 7.800655 1.474503 9.251722 9.167434 25 C 4.866884 4.342548 7.253148 5.534441 5.064557 26 C 9.114120 9.158352 2.509403 10.477503 10.520471 27 C 8.087826 7.571499 2.481297 9.393156 8.944853 28 C 10.304462 10.148407 3.777946 11.661763 11.525001 29 C 9.405523 8.737018 3.759524 10.694430 10.101110 30 C 10.439442 9.964186 4.269391 11.764696 11.339269 31 C 11.787755 11.184382 5.703650 13.099165 12.550650 32 H 2.731916 3.837782 4.309580 3.952573 4.797535 33 H 4.128812 4.489837 3.605647 5.458303 5.741872 34 H 2.887870 4.129998 4.747956 4.162402 5.119906 35 H 4.569607 3.850076 4.088668 5.593016 5.005591 36 H 3.391559 3.002031 5.344941 4.173287 3.848729 37 H 4.554652 4.627865 4.298098 5.514648 5.573666 38 H 4.021840 2.914374 4.930284 5.079688 4.232787 39 H 3.345376 1.082579 6.623003 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929262 3.394033 1.083077 42 H 3.669603 4.803025 7.064664 4.355008 5.361154 43 H 7.567506 8.338518 2.208185 8.902128 9.583406 44 H 5.752682 4.892440 7.967894 6.315090 5.520066 45 H 9.242144 9.552514 2.738805 10.605476 10.886769 46 H 7.318899 6.606609 2.665639 8.581657 7.970627 47 H 11.238919 11.180430 4.653034 12.603887 12.554987 48 H 9.739595 8.814018 4.626657 10.975834 10.147297 21 22 23 24 25 21 C 0.000000 22 C 6.871156 0.000000 23 C 5.046468 8.836921 0.000000 24 C 7.780507 2.537806 9.793666 0.000000 25 C 2.088642 7.682492 5.596321 7.929362 0.000000 26 C 8.848138 3.028590 11.093491 1.398905 9.072916 27 C 7.897218 3.766959 9.746099 1.398316 7.685994 28 C 9.869550 4.409652 12.194999 2.419412 9.880086 29 C 9.024051 4.948631 10.978606 2.418901 8.619011 30 C 9.952675 5.211616 12.147113 2.795074 9.676899 31 C 11.175426 6.622378 13.421369 4.229351 10.747243 32 H 4.942150 4.218150 4.817562 5.690650 6.035914 33 H 3.201999 3.834556 6.119972 4.612858 3.872317 34 H 2.647508 4.584985 5.105702 6.003133 4.137294 35 H 6.396331 4.855756 5.746924 4.889907 6.521382 36 H 6.154757 5.777784 4.339042 6.393335 6.578677 37 H 7.004302 4.627606 5.941672 5.361521 7.592477 38 H 3.701547 5.678129 5.130478 5.604608 3.168739 39 H 4.705665 7.289025 3.369156 7.430916 4.301065 40 H 4.995258 8.488568 2.159434 9.961144 6.273241 41 H 5.779857 9.434883 2.139224 9.848316 5.540069 42 H 1.080634 6.926489 5.144357 8.160105 3.147575 43 H 7.610342 1.079206 9.807579 2.942075 8.491256 44 H 3.132766 8.509972 6.183719 8.503883 1.080562 45 H 9.030726 2.733191 11.337993 2.159269 9.483237 46 H 7.265226 4.026334 8.837791 2.141366 6.942176 47 H 10.738870 5.071796 13.186815 3.402283 10.810926 48 H 9.324057 5.888749 11.129057 3.401798 8.685238 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808587 6.135677 8.073654 7.512898 8.385550 33 H 5.714893 4.877257 6.800883 6.111588 6.975146 34 H 7.044264 6.433065 8.253212 7.736674 8.562617 35 H 6.212279 4.690064 7.152722 5.873117 7.011006 36 H 7.674959 6.365807 8.732618 7.602625 8.704881 37 H 6.501467 5.569665 7.601714 6.818343 7.743730 38 H 6.939687 5.223849 7.781742 6.292945 7.503823 39 H 8.818119 7.022849 9.700396 8.095768 9.382650 40 H 11.127617 10.211745 12.360966 11.540415 12.554147 41 H 11.225881 9.498073 12.158846 10.577513 11.867489 42 H 9.157690 8.441532 10.260312 9.624739 10.476383 43 H 2.919306 4.307857 4.252977 5.307687 5.288937 44 H 9.647135 8.110106 10.342846 8.920631 10.012808 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292592 3.274581 0.000000 34 H 9.925525 2.612032 1.778364 0.000000 35 H 8.257595 3.057096 4.236954 4.729412 0.000000 36 H 9.988278 2.501875 4.715125 4.538875 1.774128 37 H 9.058910 2.479464 4.852993 4.875064 1.772712 38 H 8.669443 4.038252 2.590202 3.468254 3.464093 39 H 10.533637 4.296506 4.529729 4.590445 3.534869 40 H 13.915552 4.479597 6.133070 4.638599 6.465440 41 H 13.016421 5.775428 6.598262 6.122233 5.566831 42 H 11.746134 4.901644 3.585892 2.547583 6.828771 43 H 6.629025 5.152919 4.678669 5.370241 5.910136 44 H 10.984911 6.968270 4.767687 5.189341 7.121366 45 H 4.580975 6.840434 5.933954 7.074716 6.670560 46 H 4.598004 5.564135 4.373648 5.917274 3.842594 47 H 2.671442 8.952590 7.697002 9.098645 8.168326 48 H 2.673004 8.039921 6.590124 8.252914 6.095017 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973566 4.807038 0.000000 39 H 3.136753 4.686480 2.431167 0.000000 40 H 4.982742 6.165469 6.055312 4.945805 0.000000 41 H 4.509618 6.275374 4.785728 2.500557 4.291370 42 H 6.422522 7.178475 4.529590 5.371317 4.634898 43 H 6.812818 5.587283 6.673651 8.349926 9.327412 44 H 7.261954 8.341002 3.693476 4.687901 7.088100 45 H 7.980215 6.702431 7.475547 9.324000 11.166236 46 H 5.540226 4.967440 4.298778 6.001561 9.453448 47 H 9.715452 8.510042 8.816610 10.758851 13.264919 48 H 7.851176 7.238134 6.366031 8.066140 11.880366 41 42 43 44 45 41 H 0.000000 42 H 6.241043 0.000000 43 H 10.479564 7.592972 0.000000 44 H 5.807355 4.162743 9.320954 0.000000 45 H 11.662264 9.216602 2.261763 10.139891 0.000000 46 H 8.478422 7.876699 4.774557 7.340747 4.286962 47 H 13.210012 11.081550 4.705395 11.281144 2.454513 48 H 10.520702 10.016854 6.327701 8.865484 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426046449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.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 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1623 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1623 723. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000317 -0.000001435 -0.000000983 2 9 0.000000165 -0.000001134 -0.000000325 3 9 -0.000000017 0.000000381 0.000000005 4 8 -0.000000073 0.000000567 0.000000114 5 7 -0.000000001 -0.000000792 0.000001552 6 7 0.000000205 -0.000000026 -0.000000704 7 7 -0.000000006 0.000000265 0.000001511 8 7 0.000000052 -0.000000684 0.000002186 9 7 -0.000000131 0.000001289 -0.000000092 10 6 0.000000005 0.000000015 0.000000026 11 6 0.000000104 -0.000000270 -0.000000689 12 6 0.000000062 -0.000000640 0.000000636 13 6 -0.000000008 0.000000070 0.000000090 14 6 0.000000074 0.000000379 -0.000001266 15 6 0.000000058 -0.000000489 -0.000000624 16 6 -0.000000062 -0.000000526 0.000000009 17 6 -0.000000191 0.000000807 0.000000101 18 6 0.000000088 -0.000000548 -0.000000658 19 6 0.000000246 -0.000000380 -0.000000037 20 6 -0.000000162 0.000000894 0.000000170 21 6 -0.000000185 -0.000000657 0.000001657 22 6 0.000000245 -0.000001034 -0.000000890 23 6 -0.000000083 0.000000310 -0.000000033 24 6 0.000000037 -0.000000053 -0.000000541 25 6 -0.000000605 0.000000295 0.000002525 26 6 0.000000140 -0.000000494 -0.000000642 27 6 -0.000000066 0.000000719 -0.000000385 28 6 0.000000081 -0.000000173 -0.000000364 29 6 -0.000000312 0.000001012 -0.000000257 30 6 -0.000000062 0.000000630 -0.000000347 31 6 -0.000000085 0.000001083 -0.000000227 32 1 0.000000173 -0.000000562 -0.000000956 33 1 0.000000057 -0.000000642 0.000000642 34 1 0.000000106 -0.000001127 0.000000405 35 1 -0.000000016 0.000000919 -0.000001106 36 1 0.000000013 0.000000670 -0.000001273 37 1 0.000000091 0.000000324 -0.000001807 38 1 -0.000000206 0.000000740 0.000000813 39 1 -0.000000171 0.000001251 0.000000270 40 1 0.000000135 -0.000000856 -0.000000252 41 1 -0.000000238 0.000001415 0.000000261 42 1 0.000000096 -0.000001442 0.000001554 43 1 0.000000309 -0.000001591 -0.000000963 44 1 -0.000000267 0.000000407 0.000002730 45 1 0.000000241 -0.000001021 -0.000000955 46 1 -0.000000071 0.000000937 -0.000000188 47 1 0.000000149 -0.000000399 -0.000000679 48 1 -0.000000230 0.000001592 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002730 RMS 0.000000746 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 0.000000073 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 20 112 DE= -4.32D-11 DEPred=-1.63D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00277 0.00311 0.00347 0.00574 Eigenvalues --- 0.00633 0.00981 0.01196 0.01528 0.01663 Eigenvalues --- 0.01835 0.01895 0.02004 0.02113 0.02122 Eigenvalues --- 0.02174 0.02184 0.02204 0.02211 0.02227 Eigenvalues --- 0.02230 0.02238 0.02246 0.02264 0.02278 Eigenvalues --- 0.02303 0.02310 0.02337 0.02443 0.02520 Eigenvalues --- 0.02586 0.02828 0.02961 0.03566 0.03971 Eigenvalues --- 0.04944 0.04956 0.05229 0.05467 0.05596 Eigenvalues --- 0.05675 0.05889 0.06020 0.06475 0.06964 Eigenvalues --- 0.07471 0.07997 0.08318 0.09475 0.12366 Eigenvalues --- 0.14079 0.14138 0.14914 0.15932 0.15988 Eigenvalues --- 0.15992 0.15999 0.16001 0.16006 0.16009 Eigenvalues --- 0.16025 0.16094 0.16142 0.16724 0.16923 Eigenvalues --- 0.17980 0.19214 0.20836 0.21925 0.22301 Eigenvalues --- 0.22481 0.22840 0.23217 0.23758 0.24096 Eigenvalues --- 0.24372 0.24626 0.24775 0.24983 0.25040 Eigenvalues --- 0.25248 0.25779 0.26091 0.26814 0.27849 Eigenvalues --- 0.27965 0.28911 0.29756 0.31107 0.31790 Eigenvalues --- 0.32298 0.32536 0.34008 0.34551 0.34633 Eigenvalues --- 0.34747 0.34785 0.34917 0.35004 0.35215 Eigenvalues --- 0.35492 0.35512 0.35550 0.35625 0.35685 Eigenvalues --- 0.35725 0.35795 0.35862 0.36091 0.36173 Eigenvalues --- 0.36431 0.39905 0.42055 0.42420 0.42835 Eigenvalues --- 0.43139 0.44129 0.45247 0.45922 0.46566 Eigenvalues --- 0.46837 0.47219 0.47719 0.48178 0.48330 Eigenvalues --- 0.48736 0.49514 0.50192 0.50708 0.51952 Eigenvalues --- 0.52979 0.53592 0.55436 0.56132 0.61448 Eigenvalues --- 0.64109 0.66957 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.11364460D-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: 0.20056 0.79944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 -0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 -0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 0.00000 1.94792 A22 1.89282 0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 -0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 0.00000 0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 -0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 0.00000 -0.00000 2.21045 A57 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 -0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 0.00000 2.15705 A69 2.10864 0.00000 -0.00000 0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A77 2.09168 0.00000 -0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 -0.00000 0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 -0.00000 -0.00000 3.12367 D3 -0.00470 0.00000 -0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 -0.00001 -0.00000 -0.00001 3.13133 D5 -2.80332 -0.00000 0.00002 -0.00002 -0.00000 -2.80332 D6 -0.72204 0.00000 0.00002 -0.00002 -0.00000 -0.72204 D7 1.39996 0.00000 0.00002 -0.00002 -0.00000 1.39996 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 -0.00000 0.00000 0.00000 0.00129 D10 -0.98770 -0.00000 -0.00001 0.00001 -0.00000 -0.98771 D11 1.09961 -0.00000 -0.00001 0.00000 -0.00000 1.09961 D12 -3.12181 -0.00000 -0.00001 0.00000 -0.00000 -3.12181 D13 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 D14 -2.08091 -0.00000 -0.00000 -0.00000 -0.00000 -2.08091 D15 -0.01915 -0.00000 -0.00000 -0.00000 -0.00000 -0.01915 D16 -0.00586 0.00000 0.00000 -0.00000 -0.00000 -0.00586 D17 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D18 -3.11187 0.00000 -0.00000 0.00000 0.00000 -3.11187 D19 0.03484 0.00000 -0.00000 0.00001 0.00000 0.03484 D20 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D21 -3.12218 0.00000 0.00000 0.00000 0.00000 -3.12217 D22 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D23 -3.13353 -0.00000 0.00000 -0.00000 0.00000 -3.13353 D24 0.00367 0.00000 0.00000 -0.00000 0.00000 0.00367 D25 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 -0.00000 -0.00000 0.00000 0.00000 0.00752 D27 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D30 -0.90062 0.00000 0.00001 -0.00001 -0.00001 -0.90062 D31 1.26411 -0.00000 0.00001 -0.00001 -0.00001 1.26410 D32 -2.97023 0.00000 0.00001 -0.00001 -0.00001 -2.97024 D33 -2.96996 -0.00000 0.00000 -0.00001 -0.00001 -2.96997 D34 -0.80524 -0.00000 0.00000 -0.00001 -0.00001 -0.80524 D35 1.24361 -0.00000 0.00000 -0.00001 -0.00001 1.24360 D36 1.19271 -0.00000 0.00001 -0.00001 -0.00001 1.19270 D37 -2.92575 -0.00000 0.00001 -0.00001 -0.00001 -2.92576 D38 -0.87691 0.00000 0.00001 -0.00001 -0.00001 -0.87691 D39 1.17505 -0.00000 -0.00001 0.00001 -0.00000 1.17505 D40 -0.91070 -0.00000 -0.00001 0.00001 -0.00000 -0.91070 D41 -3.01251 -0.00000 -0.00001 0.00001 -0.00000 -3.01251 D42 -3.05806 0.00000 -0.00001 0.00001 -0.00000 -3.05806 D43 1.13937 0.00000 -0.00001 0.00001 -0.00000 1.13937 D44 -0.96244 0.00000 -0.00001 0.00001 -0.00000 -0.96244 D45 -0.94852 -0.00000 -0.00001 0.00001 -0.00000 -0.94852 D46 -3.03427 -0.00000 -0.00001 0.00001 -0.00000 -3.03427 D47 1.14710 -0.00000 -0.00001 0.00001 -0.00000 1.14710 D48 -3.08592 -0.00000 -0.00001 0.00000 -0.00000 -3.08592 D49 0.06223 -0.00000 -0.00001 0.00001 -0.00000 0.06223 D50 1.13956 -0.00000 -0.00001 0.00000 -0.00000 1.13956 D51 -1.99548 0.00000 -0.00001 0.00001 -0.00000 -1.99548 D52 -0.97790 -0.00000 -0.00000 0.00000 -0.00000 -0.97790 D53 2.17025 -0.00000 -0.00001 0.00000 -0.00000 2.17025 D54 1.12322 0.00000 0.00000 -0.00000 0.00000 1.12322 D55 -0.97877 0.00000 0.00000 -0.00000 0.00000 -0.97877 D56 -3.06949 0.00000 0.00000 -0.00000 0.00000 -3.06949 D57 -1.07202 -0.00000 0.00000 -0.00000 0.00000 -1.07202 D58 3.10918 -0.00000 0.00000 -0.00000 0.00000 3.10918 D59 1.01846 -0.00000 0.00000 -0.00000 0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 -0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 -0.00000 0.00000 1.06173 D62 -1.02899 0.00000 0.00000 -0.00000 0.00000 -1.02899 D63 1.94739 0.00000 0.00003 -0.00003 -0.00000 1.94739 D64 -1.22154 0.00000 0.00003 -0.00003 -0.00000 -1.22154 D65 -2.15748 0.00000 0.00003 -0.00003 -0.00000 -2.15748 D66 0.95678 -0.00000 0.00003 -0.00003 -0.00000 0.95677 D67 -0.09108 0.00000 0.00003 -0.00003 -0.00000 -0.09108 D68 3.02317 -0.00000 0.00003 -0.00003 -0.00000 3.02317 D69 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D70 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D71 3.13705 -0.00000 0.00000 -0.00000 0.00000 3.13705 D72 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D73 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D74 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D75 0.00339 -0.00000 -0.00000 0.00000 -0.00000 0.00339 D76 -3.12954 0.00000 -0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D78 0.00236 0.00000 -0.00000 0.00000 -0.00000 0.00236 D79 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 -0.00000 0.00001 0.00000 0.00001 -3.13307 D87 3.13786 0.00000 -0.00000 0.00000 0.00000 3.13786 D88 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D89 -3.02427 0.00000 0.00005 0.00002 0.00007 -3.02421 D90 0.11821 0.00000 0.00005 0.00002 0.00007 0.11828 D91 0.12368 0.00000 0.00006 0.00002 0.00007 0.12375 D92 -3.01702 0.00000 0.00006 0.00001 0.00007 -3.01695 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 -0.00000 0.00000 -3.13509 D102 0.01478 -0.00000 0.00001 0.00000 0.00001 0.01479 D103 0.00561 -0.00000 0.00000 -0.00000 0.00000 0.00562 D104 -3.12770 0.00000 0.00001 0.00000 0.00001 -3.12769 D105 3.13608 0.00000 -0.00000 0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D111 3.13060 -0.00000 -0.00000 -0.00000 -0.00001 3.13059 D112 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.865939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756050 2.566264 2 9 0 -3.543383 -1.064395 1.751917 3 9 0 -7.013216 -1.084968 -1.384351 4 8 0 -0.862905 0.247611 -1.285227 5 7 0 -2.102864 2.038670 0.692635 6 7 0 1.537949 -1.033564 0.245861 7 7 0 -1.813329 2.731630 -0.432864 8 7 0 -3.461666 3.752071 0.709154 9 7 0 8.616649 1.011332 -1.643866 10 6 0 -1.550181 -0.226185 -0.152432 11 6 0 -0.892478 -1.580429 0.255436 12 6 0 -1.404841 0.801802 0.992787 13 6 0 -3.031914 -0.458061 -0.478804 14 6 0 -0.804407 -2.536397 -0.938016 15 6 0 0.471521 -1.408345 0.874416 16 6 0 -3.957969 -0.864484 0.476858 17 6 0 -3.518057 -0.274830 -1.772119 18 6 0 2.642583 -0.990285 1.071787 19 6 0 -5.295655 -1.082360 0.208401 20 6 0 -4.853718 -0.481093 -2.094472 21 6 0 -3.089148 2.662020 1.353794 22 6 0 2.397832 -1.348092 2.366197 23 6 0 -5.720261 -0.881229 -1.093545 24 6 0 3.937129 -0.570122 0.504536 25 6 0 -2.655613 3.746363 -0.377874 26 6 0 5.120664 -0.636196 1.247377 27 6 0 3.989596 -0.091584 -0.808299 28 6 0 6.324535 -0.230084 0.700037 29 6 0 5.189451 0.316168 -1.365560 30 6 0 6.364498 0.249918 -0.612535 31 6 0 7.610705 0.671246 -1.184027 32 1 0 -1.541914 -2.019589 1.017015 33 1 0 -0.345654 1.026700 1.126245 34 1 0 -1.811776 0.414554 1.925208 35 1 0 -0.142165 -2.124434 -1.698781 36 1 0 -1.790168 -2.697946 -1.378310 37 1 0 -0.409415 -3.502336 -0.615973 38 1 0 -1.040497 1.204232 -1.362698 39 1 0 -2.815918 0.030284 -2.537550 40 1 0 -5.977901 -1.396752 0.987563 41 1 0 -5.224074 -0.337070 -3.102019 42 1 0 -3.493208 2.294111 2.286075 43 1 0 3.083714 -1.388974 3.198411 44 1 0 -2.683387 4.505144 -1.146701 45 1 0 5.108741 -1.015476 2.262781 46 1 0 3.073000 -0.043871 -1.382734 47 1 0 7.237124 -0.285520 1.282071 48 1 0 5.221888 0.687685 -2.383291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628542 4.258001 6.293800 0.000000 5 N 5.099209 3.581367 6.179202 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784742 7 N 5.971785 4.709158 6.520014 2.792880 1.353061 8 N 7.173321 4.928730 6.355566 4.797119 2.186860 9 N 9.348712 12.794779 15.771953 9.517029 11.019194 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841101 12 C 3.691351 2.938084 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111511 6.391805 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219903 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611494 3.608715 2.749516 3.664706 18 C 2.536379 6.223685 9.963736 4.401858 5.642482 19 C 6.516366 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105111 2.352099 4.136722 4.656648 21 C 5.972003 3.775050 6.077472 4.213069 1.341063 22 C 1.717333 5.979621 10.134282 5.148940 5.875988 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599890 11.123984 5.187704 6.581998 25 C 7.105367 5.335499 6.583575 4.034645 2.089914 26 C 4.708383 8.689283 12.424107 6.557309 7.722824 27 C 4.970610 8.015414 11.062573 4.887667 6.626376 28 C 6.081071 9.958832 13.526681 7.471865 8.727449 29 C 6.287752 9.374807 12.282858 6.053277 7.770524 30 C 6.763470 10.270548 13.466285 7.258641 8.752104 31 C 8.193881 11.663872 14.730359 8.484797 9.987249 32 H 2.772096 2.336313 6.047746 3.301753 4.109666 33 H 3.316579 3.871643 7.430923 2.586451 2.073617 34 H 3.412142 2.283809 6.344819 3.351883 2.059544 35 H 4.371216 4.959767 6.956342 2.513383 5.186005 36 H 4.780919 3.942154 5.466440 3.089464 5.179008 37 H 3.808045 4.623009 7.074197 3.836099 5.939947 38 H 5.232231 4.594773 6.396427 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330194 3.869904 40 H 6.911905 2.573242 2.606734 5.833754 5.187005 41 H 8.350652 5.187911 2.590514 4.760501 5.457608 42 H 5.866580 3.401089 6.105789 4.884757 2.130107 43 H 2.453444 6.790885 11.092436 6.193321 6.702854 44 H 8.044867 6.337299 7.074832 4.632487 3.131080 45 H 4.439775 8.667331 12.658920 7.060051 7.987516 46 H 4.895008 7.392160 10.139805 3.947888 5.952622 47 H 6.782488 10.818814 14.519680 8.513855 9.642856 48 H 7.109291 9.848843 12.403143 6.198719 8.058441 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936360 2.250004 0.000000 9 N 7.606620 10.640037 12.606905 0.000000 10 C 3.216683 2.982711 4.496957 10.349892 0.000000 11 C 2.491210 4.462688 5.936509 10.037334 1.559778 12 C 3.547743 2.433841 3.607640 10.364656 1.545770 13 C 4.662616 3.414849 4.395582 11.798538 1.534867 14 C 3.024351 5.387505 7.022750 10.091626 2.551548 15 C 1.293372 4.906008 6.490544 8.862263 2.557185 16 C 5.503368 4.284753 4.648962 12.889421 2.569216 17 C 5.496464 3.706549 4.730310 12.203350 2.549174 18 C 1.379944 5.997648 7.738430 6.860809 4.434167 19 C 6.833881 5.204261 5.194804 14.190371 3.858990 20 C 6.829040 4.725092 5.264770 13.560279 3.840554 21 C 6.024523 2.196521 1.320053 12.195754 3.602618 22 C 2.309579 6.497134 7.942995 7.766670 4.815493 23 C 7.382332 5.362218 5.460627 14.471753 4.324852 24 C 2.457185 6.696869 8.571195 5.386514 5.537190 25 C 6.389266 1.319905 1.353287 11.668206 4.129642 26 C 3.741228 7.889596 9.654168 4.826545 6.828452 27 C 2.830045 6.464165 8.520426 4.829515 5.580091 28 C 4.874758 8.733845 10.565386 3.505535 7.920724 29 C 4.213303 7.466144 9.536859 3.508047 6.869386 30 C 5.067518 8.547984 10.515010 2.591444 7.942324 31 C 6.467559 9.675838 11.647876 1.157166 9.262365 32 H 3.324527 4.974928 6.090344 10.929921 2.141021 33 H 2.927068 2.737093 4.160666 9.380652 2.157689 34 H 4.017202 3.305957 3.916624 11.038409 2.189878 35 H 2.791847 5.289300 7.165930 9.303380 2.824368 36 H 4.060106 5.511325 6.982416 11.051294 2.769472 37 H 3.260340 6.392717 7.981141 10.143943 3.499911 38 H 3.774066 1.948027 4.079965 9.663163 1.941808 39 H 5.275917 3.568215 4.980941 11.509332 2.712315 40 H 7.561086 6.033640 5.737537 15.024120 4.719588 41 H 7.577490 5.307964 5.861074 13.982489 4.712732 42 H 6.367766 3.225840 2.147864 12.796038 4.009185 43 H 3.351606 7.358435 8.687275 7.734499 5.835513 44 H 7.101845 2.100456 2.148729 11.838274 4.965703 45 H 4.101080 8.319998 9.929508 5.628077 7.127235 46 H 2.447079 5.699287 7.841367 5.649220 4.787555 47 H 5.840711 9.693033 11.449650 3.485114 8.903822 48 H 4.842163 7.581303 9.713794 3.489398 7.188380 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565002 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427127 5.906565 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902052 2.535277 3.618921 6.123395 5.429183 22 C 3.916048 4.579150 6.194217 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940432 5.536894 7.038968 5.331919 3.584671 25 C 5.646631 3.480458 4.222437 6.573720 6.157776 26 C 6.167122 6.686917 8.335224 6.594936 4.727563 27 C 5.213717 5.756909 7.038784 5.382974 4.116096 28 C 7.355703 7.803444 9.433174 7.669688 5.972980 29 C 6.573778 7.020136 8.305215 6.651786 5.500028 30 C 7.534403 7.952625 9.423994 7.698226 6.299844 31 C 8.913261 9.275539 10.725578 9.009085 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759203 1.088562 2.833631 4.233315 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717003 38 H 3.224067 2.417231 2.740480 3.772055 3.757184 39 H 3.754303 3.879389 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636637 6.450424 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089141 2.874171 3.928333 6.399861 5.605358 43 H 4.950541 5.459982 7.196486 5.791727 3.496410 44 H 6.496734 4.463948 5.020056 7.290914 7.000551 45 H 6.353207 6.880562 8.607977 6.893738 4.856513 46 H 4.557371 5.139000 6.185355 4.630847 3.704620 47 H 8.295854 8.714901 10.420345 8.640686 6.870248 48 H 7.035104 7.438041 8.547810 6.985682 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736320 4.310496 6.802323 4.494549 4.988326 22 C 6.648284 7.298993 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251723 9.167429 25 C 4.866889 4.342548 7.253154 5.534447 5.064559 26 C 9.114131 9.158354 2.509402 10.477511 10.520471 27 C 8.087818 7.571485 2.481297 9.393147 8.944840 28 C 10.304472 10.148408 3.777946 11.661771 11.525000 29 C 9.405516 8.737005 3.759523 10.694422 10.101098 30 C 10.439443 9.964180 4.269390 11.764695 11.339263 31 C 11.787757 11.184376 5.703650 13.099165 12.550643 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605656 5.458304 5.741873 34 H 2.887871 4.129997 4.747969 4.162402 5.119905 35 H 4.569599 3.850073 4.088663 5.593006 5.005584 36 H 3.391548 3.002029 5.344938 4.173273 3.848723 37 H 4.554643 4.627864 4.298095 5.514637 5.573661 38 H 4.021840 2.914371 4.930284 5.079688 4.232785 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669603 4.803021 7.064679 4.355009 5.361151 43 H 7.567512 8.338517 2.208185 8.902135 9.583407 44 H 5.752687 4.892441 7.967898 6.315096 5.520070 45 H 9.242161 9.552519 2.738802 10.605490 10.886773 46 H 7.318880 6.606587 2.665639 8.581641 7.970608 47 H 11.238935 11.180435 4.653033 12.603899 12.554989 48 H 9.739581 8.814001 4.626657 10.975820 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046468 8.836924 0.000000 24 C 7.780523 2.537805 9.793663 0.000000 25 C 2.088642 7.682494 5.596326 7.929372 0.000000 26 C 8.848195 3.028592 11.093495 1.398904 9.072968 27 C 7.897189 3.766956 9.746089 1.398316 7.685956 28 C 9.869604 4.409652 12.195001 2.419412 9.880136 29 C 9.024029 4.948627 10.978596 2.418901 8.618979 30 C 9.952693 5.211614 12.147109 2.795073 9.676911 31 C 11.175444 6.622376 13.421365 4.229350 10.747256 32 H 4.942147 4.218151 4.817564 5.690650 6.035913 33 H 3.202000 3.834558 6.119973 4.612872 3.872319 34 H 2.647508 4.584996 5.105702 6.003149 4.137294 35 H 6.396332 4.855754 5.746914 4.889901 6.521386 36 H 6.154752 5.777784 4.339031 6.393331 6.578677 37 H 7.004300 4.627607 5.941663 5.361517 7.592479 38 H 3.701546 5.678127 5.130477 5.604610 3.168740 39 H 4.705661 7.289022 3.369156 7.430910 4.301063 40 H 4.995263 8.488575 2.159434 9.961147 6.273249 41 H 5.779854 9.434882 2.139224 9.848309 5.540070 42 H 1.080634 6.926501 5.144355 8.160123 3.147575 43 H 7.610347 1.079206 9.807583 2.942073 8.491254 44 H 3.132766 8.509972 6.183725 8.503890 1.080562 45 H 9.030815 2.733195 11.338000 2.159269 9.483321 46 H 7.265156 4.026330 8.837774 2.141366 6.942091 47 H 10.738949 5.071798 13.186822 3.402283 10.811001 48 H 9.324007 5.888745 11.129042 3.401798 8.685173 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714939 4.877235 6.800925 6.111574 6.975162 34 H 7.044306 6.433052 8.253251 7.736666 8.562633 35 H 6.212252 4.690084 7.152699 5.873134 7.011001 36 H 7.674936 6.365824 8.732598 7.602639 8.704877 37 H 6.501431 5.569696 7.601684 6.818368 7.743727 38 H 6.939709 5.223823 7.781762 6.292925 7.503826 39 H 8.818118 7.022833 9.700394 8.095753 9.382641 40 H 11.127628 10.211738 12.360976 11.540408 12.554148 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157750 8.441508 10.260368 9.624721 10.476403 43 H 2.919311 4.307850 4.252978 5.307680 5.288933 44 H 9.647186 8.110064 10.342896 8.920594 10.012817 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292608 3.274576 0.000000 34 H 9.925542 2.612028 1.778364 0.000000 35 H 8.257590 3.057096 4.236960 4.729414 0.000000 36 H 9.988274 2.501876 4.715126 4.538872 1.774128 37 H 9.058907 2.479464 4.852995 4.875063 1.772712 38 H 8.669446 4.038252 2.590205 3.468255 3.464097 39 H 10.533629 4.296510 4.529729 4.590444 3.534869 40 H 13.915554 4.479596 6.133071 4.638600 6.465429 41 H 13.016410 5.775432 6.598262 6.122232 5.566825 42 H 11.746156 4.901640 3.585894 2.547582 6.828771 43 H 6.629021 5.152921 4.678667 5.370249 5.910135 44 H 10.984922 6.968269 4.767688 5.189341 7.121370 45 H 4.580976 6.840423 5.934023 7.074779 6.670516 46 H 4.598005 5.564143 4.373590 5.917235 3.842644 47 H 2.671442 8.952584 7.697060 9.098698 8.168292 48 H 2.673004 8.039927 6.590091 8.252889 6.095050 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807041 0.000000 39 H 3.136756 4.686482 2.431163 0.000000 40 H 4.982727 6.165456 6.055312 4.945805 0.000000 41 H 4.509614 6.275370 4.785725 2.500557 4.291371 42 H 6.422515 7.178472 4.529589 5.371312 4.634901 43 H 6.812820 5.587287 6.673646 8.349922 9.327421 44 H 7.261956 8.341005 3.693477 4.687900 7.088109 45 H 7.980175 6.702369 7.475582 9.324002 11.166252 46 H 5.540265 4.967506 4.298723 6.001538 9.453433 47 H 9.715422 8.509996 8.816642 10.758852 13.264933 48 H 7.851205 7.238181 6.365995 8.066121 11.880354 41 42 43 44 45 41 H 0.000000 42 H 6.241039 0.000000 43 H 10.479564 7.592982 0.000000 44 H 5.807357 4.162743 9.320949 0.000000 45 H 11.662263 9.216694 2.261778 10.139974 0.000000 46 H 8.478404 7.876637 4.774548 7.340657 4.286962 47 H 13.210009 11.081631 4.705399 11.281221 2.454514 48 H 10.520685 10.016810 6.327692 8.865412 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423417671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3058 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000338 -0.000001358 -0.000000948 2 9 0.000000166 -0.000001114 -0.000000235 3 9 -0.000000082 0.000000391 0.000000007 4 8 -0.000000231 0.000000713 0.000000272 5 7 -0.000000286 -0.000000355 0.000001195 6 7 0.000000049 -0.000000018 -0.000000707 7 7 -0.000000026 0.000000139 0.000001574 8 7 -0.000000388 -0.000000608 0.000002446 9 7 -0.000000161 0.000001359 -0.000000133 10 6 -0.000000004 -0.000000000 -0.000000018 11 6 0.000000059 -0.000000155 -0.000000651 12 6 0.000000012 -0.000000629 0.000000525 13 6 -0.000000022 0.000000118 0.000000063 14 6 0.000000087 0.000000450 -0.000001272 15 6 0.000000089 -0.000000479 -0.000000815 16 6 0.000000103 -0.000000452 -0.000000188 17 6 -0.000000121 0.000000796 0.000000238 18 6 0.000000123 -0.000000429 -0.000000710 19 6 0.000000053 -0.000000383 -0.000000114 20 6 -0.000000104 0.000000896 0.000000176 21 6 0.000000120 -0.000000952 0.000001999 22 6 0.000000255 -0.000001232 -0.000000795 23 6 -0.000000038 0.000000282 0.000000016 24 6 0.000000099 -0.000000097 -0.000000557 25 6 -0.000000008 -0.000000079 0.000002267 26 6 0.000000097 -0.000000449 -0.000000664 27 6 -0.000000087 0.000000589 -0.000000254 28 6 0.000000139 -0.000000064 -0.000000554 29 6 -0.000000063 0.000001025 -0.000000251 30 6 -0.000000098 0.000000668 -0.000000355 31 6 -0.000000147 0.000000930 -0.000000085 32 1 0.000000189 -0.000000641 -0.000000955 33 1 0.000000011 -0.000000600 0.000000659 34 1 0.000000140 -0.000001164 0.000000402 35 1 -0.000000046 0.000000889 -0.000001093 36 1 0.000000051 0.000000653 -0.000001267 37 1 0.000000120 0.000000307 -0.000001814 38 1 -0.000000086 0.000000644 0.000000831 39 1 -0.000000229 0.000001214 0.000000306 40 1 0.000000134 -0.000000849 -0.000000244 41 1 -0.000000244 0.000001416 0.000000278 42 1 0.000000068 -0.000001425 0.000001526 43 1 0.000000303 -0.000001605 -0.000000951 44 1 -0.000000305 0.000000492 0.000002669 45 1 0.000000226 -0.000000938 -0.000000933 46 1 -0.000000121 0.000000897 -0.000000221 47 1 0.000000093 -0.000000329 -0.000000691 48 1 -0.000000225 0.000001536 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000040 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 20 113 DE= 2.05D-11 DEPred=-5.87D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00278 0.00305 0.00338 0.00572 Eigenvalues --- 0.00614 0.00979 0.01178 0.01527 0.01655 Eigenvalues --- 0.01835 0.01901 0.01991 0.02112 0.02122 Eigenvalues --- 0.02174 0.02184 0.02205 0.02210 0.02228 Eigenvalues --- 0.02230 0.02238 0.02245 0.02263 0.02278 Eigenvalues --- 0.02303 0.02310 0.02336 0.02446 0.02513 Eigenvalues --- 0.02570 0.02828 0.02945 0.03565 0.03970 Eigenvalues --- 0.04943 0.04961 0.05289 0.05463 0.05593 Eigenvalues --- 0.05668 0.05892 0.06036 0.06477 0.06970 Eigenvalues --- 0.07460 0.07992 0.08297 0.09462 0.12433 Eigenvalues --- 0.13560 0.14102 0.14878 0.15841 0.15983 Eigenvalues --- 0.15991 0.15998 0.15999 0.16002 0.16010 Eigenvalues --- 0.16017 0.16049 0.16143 0.16655 0.16880 Eigenvalues --- 0.17967 0.19255 0.20750 0.21904 0.22165 Eigenvalues --- 0.22489 0.22750 0.23189 0.23775 0.24062 Eigenvalues --- 0.24323 0.24598 0.24720 0.24935 0.24989 Eigenvalues --- 0.25143 0.25774 0.26104 0.26816 0.27828 Eigenvalues --- 0.27850 0.28873 0.29653 0.31110 0.31790 Eigenvalues --- 0.32298 0.32489 0.34011 0.34540 0.34638 Eigenvalues --- 0.34747 0.34791 0.34920 0.34986 0.35208 Eigenvalues --- 0.35488 0.35510 0.35529 0.35620 0.35684 Eigenvalues --- 0.35725 0.35793 0.35842 0.36048 0.36162 Eigenvalues --- 0.36411 0.39568 0.42053 0.42346 0.42796 Eigenvalues --- 0.43050 0.43768 0.45177 0.45863 0.46523 Eigenvalues --- 0.46607 0.47105 0.47566 0.48073 0.48293 Eigenvalues --- 0.48779 0.49418 0.50207 0.50754 0.51960 Eigenvalues --- 0.52849 0.53539 0.55412 0.56149 0.61436 Eigenvalues --- 0.63148 0.67083 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.67575938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80782 0.19218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 -0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 0.00000 -0.00000 1.99961 A46 2.07314 0.00000 -0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 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-3.13963 D115 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.880174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756060 2.566261 2 9 0 -3.543384 -1.064393 1.751918 3 9 0 -7.013217 -1.084966 -1.384351 4 8 0 -0.862906 0.247612 -1.285228 5 7 0 -2.102864 2.038669 0.692637 6 7 0 1.537948 -1.033562 0.245860 7 7 0 -1.813325 2.731632 -0.432860 8 7 0 -3.461667 3.752069 0.709154 9 7 0 8.616648 1.011333 -1.643868 10 6 0 -1.550182 -0.226185 -0.152432 11 6 0 -0.892478 -1.580429 0.255436 12 6 0 -1.404840 0.801801 0.992787 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804408 -2.536397 -0.938016 15 6 0 0.471520 -1.408345 0.874415 16 6 0 -3.957969 -0.864482 0.476859 17 6 0 -3.518058 -0.274829 -1.772118 18 6 0 2.642583 -0.990287 1.071786 19 6 0 -5.295656 -1.082358 0.208401 20 6 0 -4.853719 -0.481091 -2.094472 21 6 0 -3.089149 2.662017 1.353793 22 6 0 2.397833 -1.348100 2.366195 23 6 0 -5.720262 -0.881228 -1.093545 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655610 3.746364 -0.377871 26 6 0 5.120663 -0.636184 1.247381 27 6 0 3.989598 -0.091593 -0.808303 28 6 0 6.324533 -0.230072 0.700040 29 6 0 5.189452 0.316159 -1.365564 30 6 0 6.364498 0.249919 -0.612535 31 6 0 7.610705 0.671247 -1.184027 32 1 0 -1.541914 -2.019589 1.017015 33 1 0 -0.345654 1.026700 1.126245 34 1 0 -1.811775 0.414552 1.925208 35 1 0 -0.142166 -2.124435 -1.698782 36 1 0 -1.790169 -2.697947 -1.378310 37 1 0 -0.409416 -3.502336 -0.615973 38 1 0 -1.040492 1.204234 -1.362695 39 1 0 -2.815919 0.030285 -2.537549 40 1 0 -5.977902 -1.396750 0.987563 41 1 0 -5.224074 -0.337068 -3.102019 42 1 0 -3.493213 2.294106 2.286072 43 1 0 3.083716 -1.388989 3.198408 44 1 0 -2.683382 4.505147 -1.146697 45 1 0 5.108739 -1.015454 2.262788 46 1 0 3.073003 -0.043888 -1.382740 47 1 0 7.237121 -0.285499 1.282078 48 1 0 5.221891 0.687668 -2.383297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099214 3.581365 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784739 7 N 5.971789 4.709158 6.520018 2.792880 1.353061 8 N 7.173328 4.928726 6.355562 4.797117 2.186860 9 N 9.348713 12.794780 15.771953 9.517029 11.019193 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691356 2.938083 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451994 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401859 5.642482 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972009 3.775045 6.077468 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148943 5.875992 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123984 5.187705 6.581997 25 C 7.105372 5.335497 6.583577 4.034643 2.089913 26 C 4.708383 8.689282 12.424107 6.557309 7.722818 27 C 4.970610 8.015416 11.062575 4.887670 6.626381 28 C 6.081072 9.958832 13.526681 7.471865 8.727443 29 C 6.287752 9.374809 12.282859 6.053280 7.770528 30 C 6.763470 10.270549 13.466286 7.258642 8.752103 31 C 8.193881 11.663873 14.730360 8.484798 9.987248 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316585 3.871643 7.430924 2.586451 2.073617 34 H 3.412147 2.283808 6.344820 3.351883 2.059544 35 H 4.371214 4.959768 6.956342 2.513384 5.186006 36 H 4.780916 3.942155 5.466441 3.089465 5.179009 37 H 3.808039 4.623011 7.074197 3.836100 5.939946 38 H 5.232231 4.594774 6.396432 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606734 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866587 3.401081 6.105781 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193325 6.702861 44 H 8.044871 6.337298 7.074836 4.632486 3.131079 45 H 4.439776 8.667330 12.658920 7.060050 7.987506 46 H 4.895008 7.392164 10.139806 3.947893 5.952632 47 H 6.782489 10.818813 14.519680 8.513854 9.642848 48 H 7.109292 9.848846 12.403144 6.198723 8.058449 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640033 12.606905 0.000000 10 C 3.216682 2.982711 4.496956 10.349892 0.000000 11 C 2.491210 4.462687 5.936507 10.037333 1.559778 12 C 3.547740 2.433840 3.607640 10.364655 1.545770 13 C 4.662616 3.414851 4.395579 11.798538 1.534867 14 C 3.024353 5.387507 7.022748 10.091626 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284755 4.648958 12.889421 2.569216 17 C 5.496464 3.706553 4.730306 12.203350 2.549174 18 C 1.379944 5.997646 7.738431 6.860809 4.434167 19 C 6.833881 5.204264 5.194800 14.190371 3.858991 20 C 6.829040 4.725097 5.264766 13.560278 3.840554 21 C 6.024521 2.196521 1.320054 12.195754 3.602617 22 C 2.309579 6.497136 7.943000 7.766671 4.815496 23 C 7.382333 5.362222 5.460624 14.471753 4.324852 24 C 2.457185 6.696865 8.571195 5.386514 5.537190 25 C 6.389262 1.319905 1.353287 11.668203 4.129642 26 C 3.741229 7.889586 9.654162 4.826546 6.828450 27 C 2.830044 6.464168 8.520432 4.829514 5.580093 28 C 4.874758 8.733836 10.565380 3.505536 7.920723 29 C 4.213302 7.466145 9.536865 3.508047 6.869388 30 C 5.067518 8.547980 10.515010 2.591444 7.942324 31 C 6.467559 9.675834 11.647876 1.157166 9.262365 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927066 2.737090 4.160666 9.380651 2.157689 34 H 4.017199 3.305957 3.916624 11.038408 2.189878 35 H 2.791849 5.289302 7.165929 9.303380 2.824369 36 H 4.060107 5.511328 6.982414 11.051295 2.769472 37 H 3.260342 6.392718 7.981139 10.143944 3.499911 38 H 3.774061 1.948026 4.079964 9.663158 1.941808 39 H 5.275917 3.568219 4.980938 11.509331 2.712315 40 H 7.561087 6.033643 5.737533 15.024120 4.719589 41 H 7.577489 5.307969 5.861071 13.982488 4.712732 42 H 6.367764 3.225841 2.147864 12.796041 4.009182 43 H 3.351606 7.358440 8.687284 7.734501 5.835516 44 H 7.101840 2.100456 2.148729 11.838268 4.965703 45 H 4.101081 8.319984 9.929497 5.628078 7.127233 46 H 2.447077 5.699296 7.841379 5.649220 4.787559 47 H 5.840712 9.693021 11.449640 3.485115 8.903821 48 H 4.842162 7.581309 9.713804 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675780 4.427127 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857964 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536894 7.038969 5.331920 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686913 8.335223 6.594940 4.727564 27 C 5.213716 5.756913 7.038786 5.382972 4.116096 28 C 7.355704 7.803440 9.433174 7.669691 5.972980 29 C 6.573778 7.020140 8.305217 6.651784 5.500027 30 C 7.534404 7.952625 9.423995 7.698227 6.299844 31 C 8.913261 9.275539 10.725578 9.009086 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928326 6.399857 5.605357 43 H 4.950541 5.459987 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353209 6.880555 8.607976 6.893745 4.856515 46 H 4.557369 5.139007 6.185358 4.630842 3.704619 47 H 8.295855 8.714895 10.420344 8.640691 6.870249 48 H 7.035103 7.438046 8.547812 6.985679 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310493 6.802324 4.494545 4.988323 22 C 6.648286 7.298994 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251724 9.167430 25 C 4.866888 4.342549 7.253153 5.534447 5.064560 26 C 9.114131 9.158354 2.509402 10.477511 10.520471 27 C 8.087820 7.571487 2.481297 9.393149 8.944841 28 C 10.304472 10.148407 3.777946 11.661771 11.525000 29 C 9.405517 8.737006 3.759524 10.694424 10.101099 30 C 10.439444 9.964180 4.269390 11.764696 11.339263 31 C 11.787758 11.184376 5.703650 13.099165 12.550643 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887870 4.129996 4.747969 4.162402 5.119905 35 H 4.569600 3.850073 4.088664 5.593007 5.005584 36 H 3.391549 3.002030 5.344938 4.173274 3.848724 37 H 4.554645 4.627864 4.298095 5.514638 5.573662 38 H 4.021842 2.914376 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669595 4.803015 7.064681 4.355000 5.361143 43 H 7.567514 8.338519 2.208185 8.902137 9.583409 44 H 5.752688 4.892443 7.967896 6.315098 5.520072 45 H 9.242161 9.552519 2.738803 10.605489 10.886772 46 H 7.318883 6.606590 2.665639 8.581643 7.970610 47 H 11.238934 11.180434 4.653034 12.603898 12.554989 48 H 9.739584 8.814002 4.626657 10.975822 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046464 8.836925 0.000000 24 C 7.780523 2.537805 9.793664 0.000000 25 C 2.088642 7.682497 5.596328 7.929369 0.000000 26 C 8.848190 3.028592 11.093495 1.398904 9.072959 27 C 7.897195 3.766956 9.746090 1.398316 7.685960 28 C 9.869600 4.409652 12.195001 2.419412 9.880128 29 C 9.024034 4.948628 10.978597 2.418901 8.618982 30 C 9.952693 5.211614 12.147110 2.795073 9.676908 31 C 11.175445 6.622376 13.421365 4.229350 10.747254 32 H 4.942144 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834563 6.119973 4.612872 3.872317 34 H 2.647508 4.584999 5.105702 6.003148 4.137294 35 H 6.396331 4.855752 5.746915 4.889903 6.521387 36 H 6.154750 5.777782 4.339031 6.393332 6.578678 37 H 7.004298 4.627602 5.941664 5.361518 7.592478 38 H 3.701545 5.678126 5.130481 5.604605 3.168739 39 H 4.705657 7.289023 3.369156 7.430910 4.301064 40 H 4.995259 8.488577 2.159434 9.961148 6.273249 41 H 5.779850 9.434883 2.139224 9.848309 5.540072 42 H 1.080634 6.926508 5.144347 8.160125 3.147575 43 H 7.610356 1.079206 9.807585 2.942074 8.491260 44 H 3.132766 8.509974 6.183728 8.503886 1.080562 45 H 9.030805 2.733195 11.338000 2.159269 9.483307 46 H 7.265167 4.026330 8.837776 2.141366 6.942102 47 H 10.738941 5.071798 13.186821 3.402283 10.810989 48 H 9.324017 5.888746 11.129043 3.401798 8.685181 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808583 6.135681 8.073651 7.512902 8.385550 33 H 5.714934 4.877239 6.800921 6.111578 6.975161 34 H 7.044302 6.433055 8.253247 7.736669 8.562633 35 H 6.212257 4.690083 7.152703 5.873133 7.011003 36 H 7.674940 6.365822 8.732602 7.602638 8.704878 37 H 6.501436 5.569693 7.601688 6.818365 7.743728 38 H 6.939702 5.223823 7.781755 6.292924 7.503821 39 H 8.818117 7.022835 9.700393 8.095754 9.382641 40 H 11.127628 10.211739 12.360976 11.540410 12.554149 41 H 11.225877 9.498060 12.158842 10.577500 11.867480 42 H 9.157747 8.441515 10.260366 9.624728 10.476406 43 H 2.919310 4.307851 4.252978 5.307682 5.288934 44 H 9.647176 8.110067 10.342885 8.920596 10.012813 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292608 3.274576 0.000000 34 H 9.925541 2.612027 1.778364 0.000000 35 H 8.257592 3.057096 4.236961 4.729414 0.000000 36 H 9.988275 2.501875 4.715126 4.538871 1.774128 37 H 9.058908 2.479463 4.852994 4.875062 1.772712 38 H 8.669441 4.038252 2.590201 3.468253 3.464099 39 H 10.533629 4.296510 4.529729 4.590443 3.534869 40 H 13.915554 4.479596 6.133071 4.638600 6.465430 41 H 13.016410 5.775432 6.598262 6.122232 5.566825 42 H 11.746159 4.901636 3.585895 2.547583 6.828768 43 H 6.629022 5.152920 4.678674 5.370254 5.910132 44 H 10.984917 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840425 5.934014 7.074771 6.670523 46 H 4.598004 5.564142 4.373600 5.917241 3.842638 47 H 2.671442 8.952585 7.697053 9.098692 8.168298 48 H 2.673004 8.039926 6.590097 8.252894 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807042 0.000000 39 H 3.136757 4.686483 2.431168 0.000000 40 H 4.982728 6.165457 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422511 7.178468 4.529587 5.371307 4.634892 43 H 6.812817 5.587281 6.673646 8.349924 9.327423 44 H 7.261957 8.341005 3.693476 4.687902 7.088110 45 H 7.980182 6.702378 7.475573 9.324002 11.166252 46 H 5.540260 4.967497 4.298727 6.001540 9.453436 47 H 9.715427 8.510003 8.816632 10.758851 13.264933 48 H 7.851201 7.238175 6.365996 8.066122 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807361 4.162743 9.320954 0.000000 45 H 11.662263 9.216686 2.261775 10.139959 0.000000 46 H 8.478405 7.876648 4.774550 7.340668 4.286962 47 H 13.210009 11.081625 4.705399 11.281206 2.454514 48 H 10.520685 10.016820 6.327695 8.865420 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422606415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3269 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 724. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000254 -0.000001333 -0.000000990 2 9 0.000000183 -0.000001149 -0.000000243 3 9 -0.000000078 0.000000391 0.000000005 4 8 -0.000000071 0.000000604 0.000000235 5 7 -0.000000034 -0.000000514 0.000001380 6 7 0.000000093 -0.000000107 -0.000000618 7 7 -0.000000216 0.000000128 0.000001706 8 7 -0.000000076 -0.000000535 0.000002356 9 7 -0.000000156 0.000001333 -0.000000065 10 6 -0.000000020 -0.000000032 0.000000106 11 6 0.000000073 -0.000000161 -0.000000758 12 6 0.000000065 -0.000000626 0.000000603 13 6 -0.000000038 0.000000101 -0.000000021 14 6 0.000000050 0.000000451 -0.000001278 15 6 0.000000159 -0.000000476 -0.000000714 16 6 0.000000078 -0.000000468 -0.000000096 17 6 -0.000000118 0.000000778 0.000000191 18 6 0.000000113 -0.000000492 -0.000000707 19 6 0.000000063 -0.000000393 -0.000000117 20 6 -0.000000171 0.000000882 0.000000169 21 6 0.000000010 -0.000000930 0.000001656 22 6 0.000000244 -0.000001149 -0.000000863 23 6 -0.000000004 0.000000313 0.000000025 24 6 0.000000065 -0.000000087 -0.000000582 25 6 -0.000000293 0.000000102 0.000002292 26 6 0.000000170 -0.000000429 -0.000000715 27 6 -0.000000049 0.000000662 -0.000000361 28 6 0.000000040 -0.000000076 -0.000000648 29 6 -0.000000071 0.000000997 -0.000000106 30 6 -0.000000015 0.000000675 -0.000000326 31 6 -0.000000268 0.000000946 -0.000000159 32 1 0.000000188 -0.000000631 -0.000000925 33 1 0.000000044 -0.000000645 0.000000643 34 1 0.000000118 -0.000001146 0.000000412 35 1 -0.000000026 0.000000917 -0.000001093 36 1 0.000000022 0.000000653 -0.000001276 37 1 0.000000121 0.000000312 -0.000001827 38 1 -0.000000195 0.000000701 0.000000777 39 1 -0.000000196 0.000001234 0.000000287 40 1 0.000000150 -0.000000846 -0.000000238 41 1 -0.000000231 0.000001420 0.000000275 42 1 0.000000056 -0.000001398 0.000001580 43 1 0.000000319 -0.000001570 -0.000000942 44 1 -0.000000331 0.000000482 0.000002714 45 1 0.000000229 -0.000001014 -0.000000897 46 1 -0.000000114 0.000000931 -0.000000199 47 1 0.000000109 -0.000000381 -0.000000679 48 1 -0.000000244 0.000001577 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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 20 114 DE= 4.23D-11 DEPred=-3.88D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00098 0.00277 0.00303 0.00331 0.00569 Eigenvalues --- 0.00633 0.00982 0.01211 0.01525 0.01651 Eigenvalues --- 0.01835 0.01896 0.01993 0.02111 0.02122 Eigenvalues --- 0.02174 0.02182 0.02203 0.02210 0.02227 Eigenvalues --- 0.02229 0.02238 0.02247 0.02265 0.02278 Eigenvalues --- 0.02303 0.02310 0.02338 0.02449 0.02509 Eigenvalues --- 0.02565 0.02822 0.02942 0.03545 0.03970 Eigenvalues --- 0.04947 0.04967 0.05230 0.05464 0.05595 Eigenvalues --- 0.05671 0.05885 0.06016 0.06472 0.06992 Eigenvalues --- 0.07446 0.07989 0.08316 0.09469 0.12366 Eigenvalues --- 0.14001 0.14157 0.14908 0.15896 0.15990 Eigenvalues --- 0.15993 0.15998 0.16000 0.16005 0.16011 Eigenvalues --- 0.16019 0.16062 0.16143 0.16706 0.16939 Eigenvalues --- 0.17927 0.19267 0.20827 0.21936 0.22255 Eigenvalues --- 0.22481 0.22835 0.23184 0.23772 0.24102 Eigenvalues --- 0.24297 0.24629 0.24774 0.24971 0.24988 Eigenvalues --- 0.25215 0.25776 0.26097 0.26827 0.27807 Eigenvalues --- 0.27932 0.28835 0.29683 0.31076 0.31812 Eigenvalues --- 0.32300 0.32542 0.33995 0.34558 0.34643 Eigenvalues --- 0.34764 0.34780 0.34958 0.35017 0.35216 Eigenvalues --- 0.35494 0.35512 0.35544 0.35624 0.35685 Eigenvalues --- 0.35724 0.35793 0.35863 0.36106 0.36169 Eigenvalues --- 0.36413 0.40033 0.42052 0.42466 0.42805 Eigenvalues --- 0.43158 0.44085 0.45198 0.45892 0.46544 Eigenvalues --- 0.46783 0.47163 0.47604 0.48123 0.48309 Eigenvalues --- 0.48761 0.49490 0.50269 0.50821 0.52053 Eigenvalues --- 0.52870 0.53563 0.55459 0.56125 0.61405 Eigenvalues --- 0.63814 0.67273 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.38642352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26688 0.73312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.160176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756056 2.566263 2 9 0 -3.543384 -1.064393 1.751918 3 9 0 -7.013217 -1.084968 -1.384351 4 8 0 -0.862906 0.247611 -1.285228 5 7 0 -2.102864 2.038670 0.692635 6 7 0 1.537949 -1.033562 0.245861 7 7 0 -1.813326 2.731631 -0.432864 8 7 0 -3.461667 3.752070 0.709152 9 7 0 8.616648 1.011333 -1.643867 10 6 0 -1.550182 -0.226185 -0.152432 11 6 0 -0.892478 -1.580429 0.255437 12 6 0 -1.404841 0.801802 0.992786 13 6 0 -3.031914 -0.458061 -0.478803 14 6 0 -0.804408 -2.536398 -0.938015 15 6 0 0.471520 -1.408345 0.874416 16 6 0 -3.957969 -0.864482 0.476859 17 6 0 -3.518058 -0.274830 -1.772118 18 6 0 2.642583 -0.990286 1.071787 19 6 0 -5.295656 -1.082359 0.208401 20 6 0 -4.853718 -0.481093 -2.094472 21 6 0 -3.089148 2.662019 1.353792 22 6 0 2.397833 -1.348097 2.366196 23 6 0 -5.720262 -0.881229 -1.093545 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655611 3.746363 -0.377875 26 6 0 5.120664 -0.636194 1.247377 27 6 0 3.989596 -0.091583 -0.808299 28 6 0 6.324535 -0.230083 0.700037 29 6 0 5.189451 0.316169 -1.365560 30 6 0 6.364498 0.249919 -0.612535 31 6 0 7.610705 0.671247 -1.184026 32 1 0 -1.541914 -2.019588 1.017016 33 1 0 -0.345654 1.026701 1.126245 34 1 0 -1.811775 0.414554 1.925208 35 1 0 -0.142166 -2.124436 -1.698780 36 1 0 -1.790168 -2.697948 -1.378308 37 1 0 -0.409415 -3.502336 -0.615971 38 1 0 -1.040493 1.204233 -1.362696 39 1 0 -2.815919 0.030283 -2.537549 40 1 0 -5.977902 -1.396751 0.987563 41 1 0 -5.224074 -0.337070 -3.102019 42 1 0 -3.493210 2.294109 2.286072 43 1 0 3.083716 -1.388983 3.198409 44 1 0 -2.683384 4.505145 -1.146701 45 1 0 5.108742 -1.015473 2.262782 46 1 0 3.073000 -0.043871 -1.382734 47 1 0 7.237124 -0.285517 1.282072 48 1 0 5.221888 0.687686 -2.383290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099213 3.581365 6.179203 2.942334 0.000000 6 N 2.557396 5.299915 8.705324 3.122458 4.784740 7 N 5.971788 4.709158 6.520016 2.792880 1.353061 8 N 7.173326 4.928727 6.355565 4.797118 2.186860 9 N 9.348713 12.794780 15.771953 9.517029 11.019193 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691355 2.938083 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401859 5.642482 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972008 3.775047 6.077471 4.213068 1.341063 22 C 1.717333 5.979623 10.134283 5.148942 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123984 5.187705 6.581997 25 C 7.105371 5.335498 6.583577 4.034644 2.089913 26 C 4.708383 8.689284 12.424108 6.557310 7.722823 27 C 4.970610 8.015415 11.062574 4.887668 6.626376 28 C 6.081071 9.958833 13.526682 7.471866 8.727448 29 C 6.287752 9.374808 12.282859 6.053278 7.770523 30 C 6.763470 10.270549 13.466286 7.258642 8.752103 31 C 8.193881 11.663873 14.730360 8.484798 9.987248 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316584 3.871643 7.430924 2.586451 2.073617 34 H 3.412146 2.283809 6.344820 3.351883 2.059544 35 H 4.371215 4.959768 6.956342 2.513384 5.186006 36 H 4.780916 3.942155 5.466441 3.089465 5.179009 37 H 3.808040 4.623011 7.074197 3.836100 5.939946 38 H 5.232231 4.594774 6.396431 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869904 40 H 6.911906 2.573242 2.606734 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866585 3.401084 6.105786 4.884756 2.130107 43 H 2.453444 6.790888 11.092437 6.193324 6.702859 44 H 8.044870 6.337298 7.074835 4.632486 3.131079 45 H 4.439776 8.667333 12.658921 7.060052 7.987516 46 H 4.895008 7.392161 10.139805 3.947889 5.952621 47 H 6.782489 10.818815 14.519681 8.513856 9.642855 48 H 7.109291 9.848844 12.403143 6.198720 8.058441 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640034 12.606904 0.000000 10 C 3.216682 2.982711 4.496956 10.349892 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547741 2.433840 3.607640 10.364655 1.545770 13 C 4.662616 3.414850 4.395580 11.798538 1.534867 14 C 3.024353 5.387506 7.022749 10.091626 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284754 4.648960 12.889421 2.569216 17 C 5.496464 3.706551 4.730308 12.203350 2.549174 18 C 1.379944 5.997647 7.738431 6.860809 4.434167 19 C 6.833881 5.204263 5.194802 14.190371 3.858991 20 C 6.829040 4.725095 5.264768 13.560279 3.840554 21 C 6.024521 2.196521 1.320054 12.195753 3.602617 22 C 2.309579 6.497136 7.942999 7.766671 4.815495 23 C 7.382333 5.362220 5.460626 14.471753 4.324852 24 C 2.457185 6.696866 8.571195 5.386514 5.537190 25 C 6.389263 1.319905 1.353287 11.668203 4.129642 26 C 3.741228 7.889593 9.654167 4.826546 6.828452 27 C 2.830045 6.464163 8.520425 4.829514 5.580091 28 C 4.874758 8.733842 10.565385 3.505536 7.920725 29 C 4.213303 7.466141 9.536859 3.508047 6.869386 30 C 5.067518 8.547981 10.515009 2.591444 7.942324 31 C 6.467559 9.675835 11.647876 1.157166 9.262366 32 H 3.324527 4.974927 6.090342 10.929921 2.141021 33 H 2.927066 2.737091 4.160665 9.380651 2.157689 34 H 4.017200 3.305957 3.916624 11.038408 2.189878 35 H 2.791849 5.289301 7.165929 9.303380 2.824368 36 H 4.060107 5.511327 6.982415 11.051295 2.769472 37 H 3.260341 6.392717 7.981140 10.143944 3.499911 38 H 3.774062 1.948026 4.079965 9.663159 1.941808 39 H 5.275917 3.568217 4.980940 11.509331 2.712315 40 H 7.561087 6.033642 5.737535 15.024120 4.719589 41 H 7.577489 5.307967 5.861073 13.982489 4.712732 42 H 6.367764 3.225841 2.147864 12.796039 4.009183 43 H 3.351606 7.358439 8.687281 7.734500 5.835515 44 H 7.101841 2.100456 2.148729 11.838269 4.965703 45 H 4.101080 8.319995 9.929508 5.628078 7.127236 46 H 2.447078 5.699285 7.841366 5.649219 4.787556 47 H 5.840711 9.693030 11.449649 3.485115 8.903823 48 H 4.842163 7.581300 9.713793 3.489397 7.188380 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427128 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618920 6.123394 5.429183 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536894 7.038969 5.331920 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686917 8.335225 6.594937 4.727563 27 C 5.213717 5.756908 7.038785 5.382975 4.116096 28 C 7.355704 7.803444 9.433175 7.669689 5.972980 29 C 6.573779 7.020136 8.305216 6.651787 5.500028 30 C 7.534404 7.952625 9.423995 7.698227 6.299844 31 C 8.913261 9.275539 10.725578 9.009086 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928329 6.399859 5.605357 43 H 4.950541 5.459986 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353207 6.880562 8.607978 6.893739 4.856514 46 H 4.557371 5.138999 6.185356 4.630848 3.704620 47 H 8.295855 8.714901 10.420346 8.640687 6.870249 48 H 7.035104 7.438040 8.547810 6.985683 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736318 4.310495 6.802323 4.494548 4.988325 22 C 6.648286 7.298994 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251724 9.167430 25 C 4.866888 4.342548 7.253153 5.534447 5.064560 26 C 9.114132 9.158354 2.509402 10.477512 10.520472 27 C 8.087818 7.571486 2.481297 9.393148 8.944841 28 C 10.304473 10.148408 3.777946 11.661771 11.525000 29 C 9.405516 8.737006 3.759524 10.694423 10.101098 30 C 10.439444 9.964181 4.269390 11.764696 11.339263 31 C 11.787758 11.184376 5.703650 13.099165 12.550643 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887871 4.129996 4.747969 4.162402 5.119905 35 H 4.569600 3.850073 4.088663 5.593007 5.005584 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298095 5.514637 5.573662 38 H 4.021842 2.914375 4.930281 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669599 4.803018 7.064680 4.355004 5.361147 43 H 7.567514 8.338519 2.208185 8.902136 9.583408 44 H 5.752687 4.892442 7.967897 6.315098 5.520071 45 H 9.242162 9.552520 2.738803 10.605491 10.886773 46 H 7.318881 6.606588 2.665639 8.581641 7.970608 47 H 11.238936 11.180435 4.653034 12.603900 12.554990 48 H 9.739582 8.814001 4.626657 10.975821 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046467 8.836925 0.000000 24 C 7.780523 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596327 7.929370 0.000000 26 C 8.848195 3.028592 11.093495 1.398904 9.072966 27 C 7.897189 3.766956 9.746089 1.398316 7.685954 28 C 9.869604 4.409652 12.195002 2.419412 9.880134 29 C 9.024028 4.948627 10.978597 2.418901 8.618976 30 C 9.952693 5.211614 12.147110 2.795073 9.676908 31 C 11.175444 6.622376 13.421365 4.229350 10.747254 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202000 3.834562 6.119973 4.612872 3.872317 34 H 2.647508 4.584999 5.105702 6.003148 4.137294 35 H 6.396331 4.855752 5.746915 4.889902 6.521386 36 H 6.154751 5.777782 4.339031 6.393331 6.578678 37 H 7.004299 4.627603 5.941664 5.361517 7.592478 38 H 3.701545 5.678126 5.130480 5.604606 3.168739 39 H 4.705659 7.289023 3.369156 7.430910 4.301063 40 H 4.995261 8.488577 2.159434 9.961148 6.273249 41 H 5.779853 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926506 5.144351 8.160124 3.147575 43 H 7.610353 1.079206 9.807584 2.942073 8.491258 44 H 3.132766 8.509974 6.183727 8.503887 1.080562 45 H 9.030814 2.733195 11.338001 2.159269 9.483319 46 H 7.265155 4.026330 8.837774 2.141366 6.942089 47 H 10.738948 5.071798 13.186822 3.402283 10.810999 48 H 9.324007 5.888745 11.129042 3.401798 8.685171 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385550 33 H 5.714939 4.877234 6.800925 6.111573 6.975162 34 H 7.044306 6.433051 8.253251 7.736666 8.562633 35 H 6.212253 4.690086 7.152700 5.873135 7.011003 36 H 7.674937 6.365825 8.732599 7.602640 8.704878 37 H 6.501432 5.569697 7.601684 6.818369 7.743728 38 H 6.939706 5.223820 7.781759 6.292922 7.503822 39 H 8.818118 7.022834 9.700394 8.095754 9.382642 40 H 11.127629 10.211739 12.360976 11.540409 12.554149 41 H 11.225878 9.498060 12.158842 10.577500 11.867480 42 H 9.157751 8.441508 10.260369 9.624722 10.476404 43 H 2.919311 4.307850 4.252978 5.307681 5.288934 44 H 9.647183 8.110061 10.342893 8.920591 10.012814 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292608 3.274576 0.000000 34 H 9.925541 2.612027 1.778364 0.000000 35 H 8.257592 3.057096 4.236961 4.729414 0.000000 36 H 9.988275 2.501875 4.715126 4.538871 1.774128 37 H 9.058908 2.479463 4.852994 4.875062 1.772712 38 H 8.669442 4.038252 2.590202 3.468254 3.464098 39 H 10.533629 4.296510 4.529729 4.590443 3.534869 40 H 13.915554 4.479596 6.133071 4.638600 6.465430 41 H 13.016411 5.775432 6.598262 6.122232 5.566825 42 H 11.746157 4.901638 3.585894 2.547582 6.828769 43 H 6.629021 5.152921 4.678672 5.370253 5.910133 44 H 10.984918 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840424 5.934023 7.074778 6.670517 46 H 4.598004 5.564143 4.373590 5.917234 3.842646 47 H 2.671442 8.952584 7.697059 9.098698 8.168293 48 H 2.673004 8.039927 6.590090 8.252889 6.095051 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982727 6.165456 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422513 7.178470 4.529588 5.371309 4.634897 43 H 6.812817 5.587282 6.673646 8.349924 9.327423 44 H 7.261957 8.341005 3.693476 4.687901 7.088110 45 H 7.980176 6.702369 7.475578 9.324003 11.166253 46 H 5.540266 4.967507 4.298719 6.001538 9.453434 47 H 9.715423 8.509997 8.816638 10.758852 13.264934 48 H 7.851206 7.238182 6.365992 8.066121 11.880354 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479565 7.592989 0.000000 44 H 5.807359 4.162743 9.320953 0.000000 45 H 11.662263 9.216694 2.261777 10.139971 0.000000 46 H 8.478404 7.876637 4.774548 7.340655 4.286962 47 H 13.210010 11.081632 4.705399 11.281217 2.454514 48 H 10.520685 10.016810 6.327693 8.865409 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422733927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3216 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2727 1896. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000001379 -0.000001010 2 9 0.000000187 -0.000001144 -0.000000244 3 9 -0.000000062 0.000000394 0.000000009 4 8 -0.000000089 0.000000617 0.000000229 5 7 -0.000000041 -0.000000545 0.000001394 6 7 0.000000067 -0.000000041 -0.000000618 7 7 -0.000000129 0.000000185 0.000001693 8 7 -0.000000083 -0.000000594 0.000002326 9 7 -0.000000096 0.000001348 -0.000000111 10 6 -0.000000006 -0.000000032 0.000000087 11 6 0.000000086 -0.000000158 -0.000000735 12 6 0.000000066 -0.000000637 0.000000599 13 6 -0.000000026 0.000000103 0.000000010 14 6 0.000000047 0.000000446 -0.000001275 15 6 0.000000125 -0.000000472 -0.000000711 16 6 0.000000061 -0.000000472 -0.000000092 17 6 -0.000000138 0.000000780 0.000000165 18 6 0.000000130 -0.000000468 -0.000000670 19 6 0.000000070 -0.000000388 -0.000000117 20 6 -0.000000164 0.000000881 0.000000172 21 6 -0.000000058 -0.000000872 0.000001645 22 6 0.000000245 -0.000001187 -0.000000874 23 6 -0.000000022 0.000000309 0.000000018 24 6 0.000000047 -0.000000082 -0.000000584 25 6 -0.000000318 0.000000111 0.000002338 26 6 0.000000208 -0.000000373 -0.000000687 27 6 -0.000000015 0.000000625 -0.000000409 28 6 0.000000044 0.000000035 -0.000000729 29 6 0.000000042 0.000000929 -0.000000081 30 6 0.000000043 0.000000687 -0.000000363 31 6 -0.000000488 0.000000881 -0.000000037 32 1 0.000000187 -0.000000634 -0.000000928 33 1 0.000000043 -0.000000642 0.000000638 34 1 0.000000119 -0.000001144 0.000000409 35 1 -0.000000025 0.000000916 -0.000001096 36 1 0.000000020 0.000000650 -0.000001278 37 1 0.000000122 0.000000307 -0.000001826 38 1 -0.000000184 0.000000702 0.000000786 39 1 -0.000000194 0.000001235 0.000000285 40 1 0.000000150 -0.000000844 -0.000000239 41 1 -0.000000230 0.000001419 0.000000277 42 1 0.000000052 -0.000001419 0.000001566 43 1 0.000000328 -0.000001594 -0.000000947 44 1 -0.000000315 0.000000473 0.000002725 45 1 0.000000210 -0.000000959 -0.000000866 46 1 -0.000000113 0.000000863 -0.000000221 47 1 0.000000069 -0.000000322 -0.000000658 48 1 -0.000000248 0.000001504 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000056 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 20 115 DE= -5.37D-11 DEPred=-7.16D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00175 0.00273 0.00318 0.00337 0.00571 Eigenvalues --- 0.00643 0.00980 0.01171 0.01532 0.01668 Eigenvalues --- 0.01839 0.01907 0.01988 0.02110 0.02122 Eigenvalues --- 0.02174 0.02182 0.02210 0.02212 0.02228 Eigenvalues --- 0.02230 0.02237 0.02248 0.02265 0.02278 Eigenvalues --- 0.02304 0.02310 0.02336 0.02452 0.02514 Eigenvalues --- 0.02574 0.02823 0.02946 0.03586 0.03975 Eigenvalues --- 0.04954 0.04979 0.05387 0.05465 0.05590 Eigenvalues --- 0.05661 0.05897 0.06094 0.06467 0.07025 Eigenvalues --- 0.07472 0.07973 0.08324 0.09451 0.12484 Eigenvalues --- 0.13269 0.14332 0.15027 0.15785 0.15988 Eigenvalues --- 0.15991 0.15998 0.16000 0.16002 0.16010 Eigenvalues --- 0.16019 0.16048 0.16143 0.16647 0.16879 Eigenvalues --- 0.18025 0.19314 0.20798 0.21963 0.22202 Eigenvalues --- 0.22507 0.22706 0.23237 0.23791 0.24072 Eigenvalues --- 0.24324 0.24535 0.24715 0.24878 0.24991 Eigenvalues --- 0.25154 0.25770 0.26122 0.26779 0.27802 Eigenvalues --- 0.27884 0.28858 0.29634 0.31115 0.31838 Eigenvalues --- 0.32298 0.32548 0.33925 0.34542 0.34643 Eigenvalues --- 0.34760 0.34794 0.34969 0.35001 0.35277 Eigenvalues --- 0.35492 0.35502 0.35531 0.35620 0.35689 Eigenvalues --- 0.35727 0.35780 0.35834 0.36020 0.36163 Eigenvalues --- 0.36425 0.39850 0.41944 0.42205 0.42805 Eigenvalues --- 0.43046 0.43571 0.45134 0.45860 0.46362 Eigenvalues --- 0.46739 0.47065 0.47527 0.48058 0.48359 Eigenvalues --- 0.48724 0.49383 0.50282 0.50832 0.52014 Eigenvalues --- 0.52800 0.53615 0.55518 0.56110 0.61392 Eigenvalues --- 0.62981 0.67220 1.29514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.22045108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39730 0.60270 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 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 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0.00000 1.85512 A18 1.91676 0.00000 -0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 -0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 -0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 -0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 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0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 -0.00000 0.00000 -0.00000 0.01479 D103 0.00561 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000007 0.000004 NO Predicted change in Energy=-5.513930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756045 2.566264 2 9 0 -3.543384 -1.064398 1.751916 3 9 0 -7.013215 -1.084972 -1.384355 4 8 0 -0.862906 0.247616 -1.285225 5 7 0 -2.102869 2.038670 0.692639 6 7 0 1.537950 -1.033561 0.245860 7 7 0 -1.813333 2.731633 -0.432858 8 7 0 -3.461675 3.752068 0.709158 9 7 0 8.616654 1.011318 -1.643871 10 6 0 -1.550182 -0.226183 -0.152431 11 6 0 -0.892477 -1.580426 0.255436 12 6 0 -1.404844 0.801803 0.992789 13 6 0 -3.031914 -0.458060 -0.478804 14 6 0 -0.804405 -2.536393 -0.938017 15 6 0 0.471521 -1.408340 0.874416 16 6 0 -3.957969 -0.864485 0.476857 17 6 0 -3.518057 -0.274828 -1.772119 18 6 0 2.642584 -0.990282 1.071787 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853717 -0.481092 -2.094474 21 6 0 -3.089155 2.662016 1.353797 22 6 0 2.397833 -1.348088 2.366198 23 6 0 -5.720261 -0.881232 -1.093548 24 6 0 3.937131 -0.570121 0.504536 25 6 0 -2.655620 3.746364 -0.377869 26 6 0 5.120665 -0.636189 1.247379 27 6 0 3.989600 -0.091591 -0.808303 28 6 0 6.324537 -0.230082 0.700037 29 6 0 5.189456 0.316157 -1.365565 30 6 0 6.364501 0.249911 -0.612537 31 6 0 7.610710 0.671235 -1.184030 32 1 0 -1.541912 -2.019588 1.017014 33 1 0 -0.345658 1.026704 1.126248 34 1 0 -1.811778 0.414553 1.925210 35 1 0 -0.142164 -2.124428 -1.698782 36 1 0 -1.790165 -2.697943 -1.378311 37 1 0 -0.409411 -3.502331 -0.615975 38 1 0 -1.040496 1.204237 -1.362694 39 1 0 -2.815918 0.030288 -2.537549 40 1 0 -5.977901 -1.396758 0.987559 41 1 0 -5.224072 -0.337068 -3.102020 42 1 0 -3.493217 2.294105 2.286077 43 1 0 3.083715 -1.388970 3.198411 44 1 0 -2.683394 4.505147 -1.146694 45 1 0 5.108741 -1.015462 2.262786 46 1 0 3.073005 -0.043882 -1.382739 47 1 0 7.237125 -0.285513 1.282074 48 1 0 5.221894 0.687667 -2.383297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628541 4.258001 6.293800 0.000000 5 N 5.099207 3.581366 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122459 4.784745 7 N 5.971783 4.709158 6.520015 2.792880 1.353061 8 N 7.173319 4.928728 6.355563 4.797118 2.186860 9 N 9.348712 12.794784 15.771955 9.517033 11.019206 10 C 3.870982 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841101 12 C 3.691349 2.938084 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111510 6.391804 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219903 1.355589 3.584306 3.731101 3.451995 17 C 6.257883 3.611494 3.608715 2.749516 3.664705 18 C 2.536378 6.223687 9.963737 4.401859 5.642485 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972001 3.775048 6.077470 4.213069 1.341063 22 C 1.717333 5.979622 10.134283 5.148940 5.875989 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599893 11.123985 5.187706 6.582004 25 C 7.105365 5.335498 6.583574 4.034644 2.089913 26 C 4.708383 8.689285 12.424108 6.557311 7.722827 27 C 4.970610 8.015418 11.062576 4.887672 6.626389 28 C 6.081071 9.958835 13.526683 7.471867 8.727455 29 C 6.287752 9.374812 12.282861 6.053283 7.770538 30 C 6.763470 10.270552 13.466288 7.258646 8.752115 31 C 8.193881 11.663876 14.730362 8.484802 9.987261 32 H 2.772095 2.336313 6.047747 3.301753 4.109665 33 H 3.316577 3.871643 7.430923 2.586451 2.073617 34 H 3.412140 2.283809 6.344820 3.351883 2.059544 35 H 4.371217 4.959767 6.956341 2.513383 5.186005 36 H 4.780919 3.942153 5.466439 3.089465 5.179008 37 H 3.808046 4.623009 7.074197 3.836099 5.939947 38 H 5.232228 4.594774 6.396430 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869903 40 H 6.911905 2.573242 2.606735 5.833754 5.187004 41 H 8.350652 5.187911 2.590514 4.760501 5.457607 42 H 5.866578 3.401086 6.105786 4.884757 2.130107 43 H 2.453444 6.790887 11.092437 6.193322 6.702855 44 H 8.044865 6.337298 7.074832 4.632486 3.131080 45 H 4.439776 8.667332 12.658921 7.060051 7.987516 46 H 4.895009 7.392166 10.139807 3.947895 5.952637 47 H 6.782488 10.818816 14.519682 8.513857 9.642860 48 H 7.109291 9.848849 12.403146 6.198726 8.058459 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606619 10.640050 12.606922 0.000000 10 C 3.216684 2.982711 4.496957 10.349896 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547746 2.433841 3.607640 10.364665 1.545770 13 C 4.662618 3.414849 4.395580 11.798542 1.534867 14 C 3.024350 5.387506 7.022749 10.091621 2.551548 15 C 1.293372 4.906007 6.490544 8.862262 2.557185 16 C 5.503369 4.284754 4.648960 12.889424 2.569216 17 C 5.496465 3.706550 4.730307 12.203353 2.549174 18 C 1.379944 5.997651 7.738434 6.860809 4.434168 19 C 6.833882 5.204262 5.194802 14.190375 3.858991 20 C 6.829041 4.725093 5.264767 13.560281 3.840554 21 C 6.024527 2.196521 1.320053 12.195769 3.602618 22 C 2.309579 6.497134 7.942997 7.766671 4.815494 23 C 7.382333 5.362219 5.460625 14.471756 4.324852 24 C 2.457185 6.696874 8.571203 5.386514 5.537193 25 C 6.389269 1.319905 1.353287 11.668222 4.129642 26 C 3.741228 7.889598 9.654172 4.826545 6.828453 27 C 2.830045 6.464178 8.520441 4.829514 5.580096 28 C 4.874758 8.733850 10.565394 3.505535 7.920727 29 C 4.213303 7.466158 9.536877 3.508047 6.869392 30 C 5.067518 8.547994 10.515024 2.591443 7.942328 31 C 6.467559 9.675850 11.647892 1.157166 9.262370 32 H 3.324527 4.974927 6.090343 10.929920 2.141021 33 H 2.927072 2.737092 4.160666 9.380662 2.157689 34 H 4.017204 3.305957 3.916624 11.038418 2.189878 35 H 2.791847 5.289301 7.165929 9.303376 2.824368 36 H 4.060105 5.511327 6.982415 11.051290 2.769472 37 H 3.260337 6.392718 7.981140 10.143936 3.499911 38 H 3.774066 1.948027 4.079965 9.663169 1.941808 39 H 5.275918 3.568216 4.980939 11.509334 2.712315 40 H 7.561088 6.033642 5.737535 15.024123 4.719589 41 H 7.577490 5.307965 5.861071 13.982491 4.712732 42 H 6.367769 3.225841 2.147864 12.796054 4.009184 43 H 3.351606 7.358435 8.687277 7.734500 5.835514 44 H 7.101848 2.100456 2.148729 11.838290 4.965703 45 H 4.101081 8.319995 9.929508 5.628077 7.127236 46 H 2.447078 5.699303 7.841384 5.649219 4.787562 47 H 5.840711 9.693036 11.449656 3.485114 8.903824 48 H 4.842163 7.581321 9.713815 3.489397 7.188387 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480426 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427130 5.906567 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902052 2.535276 3.618920 6.123394 5.429183 22 C 3.916048 4.579152 6.194218 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518350 24 C 4.940433 5.536900 7.038970 5.331917 3.584672 25 C 5.646631 3.480457 4.222436 6.573720 6.157776 26 C 6.167123 6.686920 8.335226 6.594936 4.727563 27 C 5.213717 5.756919 7.038788 5.382970 4.116096 28 C 7.355704 7.803449 9.433176 7.669687 5.972980 29 C 6.573779 7.020147 8.305220 6.651781 5.500028 30 C 7.534404 7.952634 9.423998 7.698223 6.299844 31 C 8.913261 9.275548 10.725581 9.009081 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551871 1.089514 2.740573 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422018 5.636636 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928330 6.399859 5.605358 43 H 4.950541 5.459983 7.196487 5.791726 3.496410 44 H 6.496733 4.463948 5.020056 7.290914 7.000550 45 H 6.353208 6.880561 8.607977 6.893741 4.856514 46 H 4.557371 5.139012 6.185360 4.630841 3.704620 47 H 8.295854 8.714905 10.420347 8.640686 6.870248 48 H 7.035104 7.438053 8.547815 6.985676 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736318 4.310494 6.802327 4.494547 4.988324 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251725 9.167431 25 C 4.866888 4.342547 7.253157 5.534446 5.064558 26 C 9.114133 9.158355 2.509402 10.477513 10.520472 27 C 8.087822 7.571489 2.481297 9.393150 8.944843 28 C 10.304475 10.148409 3.777946 11.661773 11.525002 29 C 9.405520 8.737009 3.759524 10.694426 10.101101 30 C 10.439447 9.964183 4.269390 11.764699 11.339265 31 C 11.787761 11.184379 5.703649 13.099168 12.550645 32 H 2.731916 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605661 5.458304 5.741872 34 H 2.887871 4.129997 4.747972 4.162402 5.119905 35 H 4.569599 3.850072 4.088663 5.593005 5.005583 36 H 3.391547 3.002030 5.344937 4.173272 3.848723 37 H 4.554643 4.627864 4.298093 5.514637 5.573662 38 H 4.021841 2.914373 4.930284 5.079689 4.232787 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669600 4.803018 7.064684 4.355005 5.361147 43 H 7.567513 8.338518 2.208185 8.902136 9.583408 44 H 5.752687 4.892440 7.967901 6.315096 5.520069 45 H 9.242162 9.552520 2.738803 10.605491 10.886773 46 H 7.318885 6.606591 2.665639 8.581645 7.970611 47 H 11.238937 11.180436 4.653033 12.603901 12.554990 48 H 9.739587 8.814005 4.626657 10.975825 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046466 8.836925 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596326 7.929379 0.000000 26 C 8.848200 3.028592 11.093496 1.398904 9.072972 27 C 7.897203 3.766956 9.746091 1.398316 7.685970 28 C 9.869611 4.409652 12.195003 2.419412 9.880143 29 C 9.024045 4.948628 10.978599 2.418901 8.618995 30 C 9.952705 5.211614 12.147112 2.795073 9.676923 31 C 11.175459 6.622376 13.421368 4.229350 10.747271 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202000 3.834560 6.119973 4.612879 3.872318 34 H 2.647508 4.584997 5.105702 6.003154 4.137294 35 H 6.396331 4.855754 5.746913 4.889900 6.521386 36 H 6.154751 5.777783 4.339030 6.393329 6.578677 37 H 7.004299 4.627605 5.941663 5.361513 7.592478 38 H 3.701546 5.678125 5.130479 5.604611 3.168740 39 H 4.705658 7.289022 3.369156 7.430911 4.301062 40 H 4.995261 8.488576 2.159434 9.961149 6.273249 41 H 5.779851 9.434882 2.139224 9.848310 5.540069 42 H 1.080634 6.926504 5.144352 8.160131 3.147575 43 H 7.610350 1.079206 9.807584 2.942074 8.491255 44 H 3.132766 8.509972 6.183725 8.503896 1.080562 45 H 9.030814 2.733195 11.338001 2.159269 9.483319 46 H 7.265172 4.026330 8.837777 2.141366 6.942109 47 H 10.738954 5.071798 13.186823 3.402283 10.811006 48 H 9.324026 5.888745 11.129045 3.401798 8.685194 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714943 4.877247 6.800931 6.111586 6.975171 34 H 7.044309 6.433061 8.253256 7.736676 8.562641 35 H 6.212253 4.690080 7.152699 5.873130 7.010999 36 H 7.674937 6.365820 8.732598 7.602636 8.704875 37 H 6.501430 5.569688 7.601681 6.818360 7.743721 38 H 6.939709 5.223830 7.781764 6.292932 7.503830 39 H 8.818119 7.022836 9.700395 8.095757 9.382644 40 H 11.127629 10.211741 12.360978 11.540412 12.554151 41 H 11.225878 9.498061 12.158843 10.577502 11.867481 42 H 9.157755 8.441521 10.260376 9.624737 10.476416 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647189 8.110078 10.342902 8.920611 10.012830 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274576 0.000000 34 H 9.925550 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236961 4.729414 0.000000 36 H 9.988271 2.501875 4.715126 4.538871 1.774128 37 H 9.058900 2.479464 4.852995 4.875062 1.772712 38 H 8.669451 4.038252 2.590203 3.468254 3.464098 39 H 10.533631 4.296511 4.529728 4.590443 3.534869 40 H 13.915557 4.479596 6.133071 4.638600 6.465428 41 H 13.016412 5.775433 6.598262 6.122232 5.566824 42 H 11.746171 4.901638 3.585894 2.547582 6.828770 43 H 6.629021 5.152921 4.678668 5.370251 5.910135 44 H 10.984937 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840424 5.934022 7.074778 6.670519 46 H 4.598004 5.564143 4.373605 5.917245 3.842638 47 H 2.671442 8.952584 7.697063 9.098701 8.168293 48 H 2.673004 8.039927 6.590105 8.252901 6.095044 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686483 2.431165 0.000000 40 H 4.982725 6.165455 6.055314 4.945805 0.000000 41 H 4.509615 6.275371 4.785727 2.500557 4.291371 42 H 6.422513 7.178470 4.529588 5.371309 4.634898 43 H 6.812819 5.587286 6.673644 8.349922 9.327422 44 H 7.261956 8.341005 3.693477 4.687899 7.088109 45 H 7.980178 6.702371 7.475579 9.324003 11.166253 46 H 5.540260 4.967496 4.298732 6.001541 9.453437 47 H 9.715422 8.509994 8.816641 10.758853 13.264935 48 H 7.851200 7.238170 6.366005 8.066125 11.880358 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479564 7.592986 0.000000 44 H 5.807356 4.162743 9.320950 0.000000 45 H 11.662264 9.216694 2.261777 10.139972 0.000000 46 H 8.478407 7.876653 4.774549 7.340675 4.286962 47 H 13.210010 11.081637 4.705399 11.281225 2.454514 48 H 10.520687 10.016828 6.327693 8.865434 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421301611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1315 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000001378 -0.000000953 2 9 0.000000171 -0.000001119 -0.000000295 3 9 -0.000000055 0.000000393 0.000000017 4 8 -0.000000153 0.000000681 0.000000240 5 7 -0.000000071 -0.000000495 0.000001268 6 7 0.000000154 -0.000000008 -0.000000673 7 7 -0.000000168 0.000000106 0.000001667 8 7 -0.000000237 -0.000000533 0.000002305 9 7 -0.000000177 0.000001323 -0.000000098 10 6 -0.000000000 0.000000023 0.000000038 11 6 0.000000082 -0.000000181 -0.000000686 12 6 0.000000000 -0.000000571 0.000000597 13 6 -0.000000032 0.000000099 0.000000065 14 6 0.000000069 0.000000444 -0.000001275 15 6 0.000000098 -0.000000491 -0.000000730 16 6 0.000000038 -0.000000479 -0.000000087 17 6 -0.000000114 0.000000783 0.000000202 18 6 0.000000095 -0.000000473 -0.000000711 19 6 0.000000154 -0.000000376 -0.000000069 20 6 -0.000000137 0.000000892 0.000000163 21 6 0.000000060 -0.000000962 0.000001832 22 6 0.000000265 -0.000001174 -0.000000892 23 6 -0.000000080 0.000000297 -0.000000019 24 6 0.000000027 -0.000000070 -0.000000584 25 6 -0.000000160 0.000000071 0.000002319 26 6 0.000000095 -0.000000481 -0.000000667 27 6 -0.000000083 0.000000633 -0.000000259 28 6 0.000000105 -0.000000107 -0.000000444 29 6 -0.000000241 0.000001003 -0.000000263 30 6 -0.000000088 0.000000644 -0.000000338 31 6 -0.000000016 0.000001043 -0.000000199 32 1 0.000000182 -0.000000633 -0.000000944 33 1 0.000000018 -0.000000637 0.000000643 34 1 0.000000140 -0.000001159 0.000000401 35 1 -0.000000031 0.000000905 -0.000001101 36 1 0.000000030 0.000000653 -0.000001275 37 1 0.000000120 0.000000307 -0.000001813 38 1 -0.000000142 0.000000668 0.000000801 39 1 -0.000000209 0.000001225 0.000000283 40 1 0.000000129 -0.000000845 -0.000000250 41 1 -0.000000237 0.000001415 0.000000272 42 1 0.000000055 -0.000001441 0.000001574 43 1 0.000000306 -0.000001598 -0.000000951 44 1 -0.000000304 0.000000473 0.000002700 45 1 0.000000226 -0.000000975 -0.000000928 46 1 -0.000000094 0.000000891 -0.000000211 47 1 0.000000123 -0.000000340 -0.000000679 48 1 -0.000000215 0.000001553 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000000740 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 0.000000024 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 20 116 DE= 9.09D-12 DEPred=-5.51D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00130 0.00271 0.00302 0.00339 0.00571 Eigenvalues --- 0.00687 0.00980 0.01208 0.01533 0.01678 Eigenvalues --- 0.01837 0.01909 0.01990 0.02110 0.02121 Eigenvalues --- 0.02174 0.02182 0.02210 0.02214 0.02229 Eigenvalues --- 0.02230 0.02238 0.02249 0.02266 0.02279 Eigenvalues --- 0.02304 0.02310 0.02337 0.02453 0.02521 Eigenvalues --- 0.02582 0.02824 0.02948 0.03562 0.03976 Eigenvalues --- 0.04955 0.04990 0.05342 0.05468 0.05595 Eigenvalues --- 0.05666 0.05903 0.06112 0.06467 0.07012 Eigenvalues --- 0.07483 0.07970 0.08338 0.09457 0.12530 Eigenvalues --- 0.13714 0.14426 0.15085 0.15850 0.15987 Eigenvalues --- 0.15991 0.15998 0.16000 0.16003 0.16011 Eigenvalues --- 0.16022 0.16049 0.16145 0.16683 0.16907 Eigenvalues --- 0.18063 0.19360 0.20872 0.21969 0.22230 Eigenvalues --- 0.22500 0.22778 0.23244 0.23795 0.24130 Eigenvalues --- 0.24322 0.24576 0.24745 0.24904 0.24993 Eigenvalues --- 0.25175 0.25771 0.26129 0.26779 0.27828 Eigenvalues --- 0.27924 0.28865 0.29657 0.31131 0.31844 Eigenvalues --- 0.32303 0.32587 0.33951 0.34548 0.34647 Eigenvalues --- 0.34762 0.34800 0.34977 0.35026 0.35295 Eigenvalues --- 0.35491 0.35510 0.35541 0.35624 0.35691 Eigenvalues --- 0.35729 0.35786 0.35857 0.36066 0.36168 Eigenvalues --- 0.36433 0.39851 0.42066 0.42319 0.42813 Eigenvalues --- 0.43197 0.43726 0.45160 0.45865 0.46481 Eigenvalues --- 0.46825 0.47107 0.47519 0.48069 0.48391 Eigenvalues --- 0.48780 0.49419 0.50295 0.50848 0.52091 Eigenvalues --- 0.52832 0.53668 0.55600 0.56119 0.61410 Eigenvalues --- 0.63380 0.67259 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.00445553D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87717 0.12283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 -0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 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0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.801194D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756057 2.566262 2 9 0 -3.543385 -1.064393 1.751918 3 9 0 -7.013217 -1.084966 -1.384351 4 8 0 -0.862906 0.247612 -1.285227 5 7 0 -2.102864 2.038670 0.692636 6 7 0 1.537949 -1.033562 0.245861 7 7 0 -1.813324 2.731633 -0.432860 8 7 0 -3.461669 3.752068 0.709151 9 7 0 8.616648 1.011332 -1.643868 10 6 0 -1.550182 -0.226185 -0.152431 11 6 0 -0.892478 -1.580428 0.255437 12 6 0 -1.404841 0.801801 0.992787 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804407 -2.536397 -0.938015 15 6 0 0.471521 -1.408345 0.874416 16 6 0 -3.957969 -0.864482 0.476859 17 6 0 -3.518058 -0.274829 -1.772118 18 6 0 2.642584 -0.990286 1.071787 19 6 0 -5.295656 -1.082358 0.208401 20 6 0 -4.853718 -0.481091 -2.094472 21 6 0 -3.089151 2.662016 1.353791 22 6 0 2.397834 -1.348098 2.366196 23 6 0 -5.720262 -0.881228 -1.093545 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655610 3.746364 -0.377873 26 6 0 5.120664 -0.636189 1.247379 27 6 0 3.989597 -0.091588 -0.808301 28 6 0 6.324534 -0.230077 0.700038 29 6 0 5.189451 0.316164 -1.365562 30 6 0 6.364498 0.249918 -0.612535 31 6 0 7.610705 0.671246 -1.184027 32 1 0 -1.541914 -2.019589 1.017016 33 1 0 -0.345654 1.026700 1.126246 34 1 0 -1.811776 0.414553 1.925208 35 1 0 -0.142166 -2.124435 -1.698781 36 1 0 -1.790168 -2.697947 -1.378309 37 1 0 -0.409415 -3.502335 -0.615972 38 1 0 -1.040492 1.204234 -1.362694 39 1 0 -2.815918 0.030285 -2.537549 40 1 0 -5.977902 -1.396751 0.987563 41 1 0 -5.224074 -0.337068 -3.102018 42 1 0 -3.493216 2.294105 2.286069 43 1 0 3.083717 -1.388985 3.198408 44 1 0 -2.683382 4.505146 -1.146698 45 1 0 5.108740 -1.015463 2.262785 46 1 0 3.073001 -0.043879 -1.382737 47 1 0 7.237123 -0.285508 1.282074 48 1 0 5.221889 0.687676 -2.383294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677215 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099214 3.581365 6.179202 2.942334 0.000000 6 N 2.557395 5.299916 8.705324 3.122457 4.784739 7 N 5.971788 4.709159 6.520019 2.792880 1.353061 8 N 7.173327 4.928726 6.355560 4.797116 2.186860 9 N 9.348713 12.794780 15.771953 9.517029 11.019193 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691356 2.938083 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451994 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401859 5.642482 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972009 3.775045 6.077466 4.213067 1.341063 22 C 1.717333 5.979624 10.134284 5.148942 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123985 5.187705 6.581997 25 C 7.105371 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689284 12.424108 6.557309 7.722821 27 C 4.970610 8.015416 11.062574 4.887669 6.626379 28 C 6.081071 9.958833 13.526682 7.471865 8.727446 29 C 6.287752 9.374809 12.282859 6.053279 7.770526 30 C 6.763470 10.270549 13.466286 7.258642 8.752104 31 C 8.193881 11.663873 14.730360 8.484798 9.987249 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316584 3.871643 7.430924 2.586452 2.073617 34 H 3.412147 2.283808 6.344819 3.351883 2.059544 35 H 4.371214 4.959768 6.956343 2.513384 5.186005 36 H 4.780916 3.942155 5.466441 3.089465 5.179008 37 H 3.808040 4.623011 7.074198 3.836100 5.939946 38 H 5.232230 4.594775 6.396433 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869903 40 H 6.911907 2.573242 2.606734 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866587 3.401080 6.105778 4.884754 2.130107 43 H 2.453444 6.790888 11.092438 6.193325 6.702860 44 H 8.044870 6.337298 7.074836 4.632485 3.131079 45 H 4.439775 8.667332 12.658921 7.060051 7.987511 46 H 4.895008 7.392163 10.139806 3.947891 5.952627 47 H 6.782488 10.818815 14.519681 8.513855 9.642852 48 H 7.109291 9.848845 12.403143 6.198721 8.058445 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640032 12.606906 0.000000 10 C 3.216682 2.982711 4.496955 10.349892 0.000000 11 C 2.491210 4.462687 5.936507 10.037333 1.559778 12 C 3.547741 2.433840 3.607640 10.364656 1.545770 13 C 4.662616 3.414852 4.395577 11.798538 1.534867 14 C 3.024353 5.387507 7.022748 10.091625 2.551549 15 C 1.293372 4.906006 6.490543 8.862262 2.557185 16 C 5.503368 4.284756 4.648957 12.889421 2.569216 17 C 5.496464 3.706554 4.730304 12.203350 2.549174 18 C 1.379944 5.997645 7.738432 6.860809 4.434167 19 C 6.833881 5.204265 5.194798 14.190371 3.858991 20 C 6.829040 4.725097 5.264764 13.560278 3.840554 21 C 6.024522 2.196521 1.320054 12.195756 3.602616 22 C 2.309579 6.497135 7.943001 7.766671 4.815495 23 C 7.382333 5.362223 5.460621 14.471753 4.324852 24 C 2.457185 6.696865 8.571196 5.386514 5.537190 25 C 6.389262 1.319905 1.353287 11.668203 4.129641 26 C 3.741228 7.889588 9.654166 4.826546 6.828451 27 C 2.830045 6.464165 8.520430 4.829514 5.580092 28 C 4.874758 8.733838 10.565384 3.505536 7.920724 29 C 4.213302 7.466142 9.536863 3.508047 6.869387 30 C 5.067518 8.547979 10.515011 2.591444 7.942324 31 C 6.467559 9.675834 11.647878 1.157166 9.262366 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927067 2.737090 4.160666 9.380652 2.157690 34 H 4.017200 3.305957 3.916625 11.038409 2.189877 35 H 2.791849 5.289302 7.165928 9.303379 2.824369 36 H 4.060107 5.511328 6.982413 11.051294 2.769472 37 H 3.260341 6.392718 7.981138 10.143943 3.499911 38 H 3.774061 1.948026 4.079963 9.663158 1.941808 39 H 5.275917 3.568219 4.980936 11.509331 2.712315 40 H 7.561087 6.033644 5.737532 15.024120 4.719589 41 H 7.577489 5.307970 5.861068 13.982488 4.712732 42 H 6.367765 3.225841 2.147864 12.796043 4.009181 43 H 3.351606 7.358438 8.687284 7.734500 5.835516 44 H 7.101840 2.100456 2.148729 11.838268 4.965703 45 H 4.101081 8.319988 9.929504 5.628078 7.127234 46 H 2.447078 5.699290 7.841373 5.649219 4.787558 47 H 5.840711 9.693024 11.449647 3.485115 8.903822 48 H 4.842162 7.581304 9.713799 3.489397 7.188382 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427128 5.906566 4.279195 2.219739 19 C 4.431508 4.393604 2.446737 4.857964 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429183 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536894 7.038969 5.331919 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686915 8.335224 6.594938 4.727563 27 C 5.213717 5.756911 7.038785 5.382973 4.116096 28 C 7.355704 7.803442 9.433174 7.669690 5.972980 29 C 6.573778 7.020139 8.305217 6.651785 5.500027 30 C 7.534404 7.952626 9.423995 7.698227 6.299844 31 C 8.913261 9.275539 10.725578 9.009085 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772056 3.757181 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089137 2.874171 3.928324 6.399856 5.605358 43 H 4.950541 5.459987 7.196489 5.791724 3.496410 44 H 6.496733 4.463947 5.020057 7.290913 7.000549 45 H 6.353208 6.880558 8.607977 6.893742 4.856514 46 H 4.557370 5.139004 6.185357 4.630845 3.704620 47 H 8.295855 8.714899 10.420345 8.640689 6.870249 48 H 7.035104 7.438044 8.547811 6.985680 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310491 6.802325 4.494543 4.988320 22 C 6.648286 7.298994 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251724 9.167430 25 C 4.866889 4.342548 7.253152 5.534448 5.064560 26 C 9.114132 9.158354 2.509402 10.477512 10.520471 27 C 8.087819 7.571486 2.481297 9.393148 8.944841 28 C 10.304473 10.148408 3.777946 11.661771 11.525000 29 C 9.405517 8.737006 3.759523 10.694424 10.101098 30 C 10.439444 9.964180 4.269390 11.764696 11.339263 31 C 11.787758 11.184376 5.703650 13.099165 12.550643 32 H 2.731916 3.837785 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887870 4.129996 4.747970 4.162402 5.119904 35 H 4.569600 3.850074 4.088663 5.593007 5.005585 36 H 3.391549 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298095 5.514638 5.573662 38 H 4.021843 2.914376 4.930280 5.079691 4.232791 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669593 4.803012 7.064683 4.354997 5.361140 43 H 7.567514 8.338519 2.208185 8.902137 9.583409 44 H 5.752688 4.892443 7.967895 6.315099 5.520072 45 H 9.242162 9.552519 2.738803 10.605490 10.886773 46 H 7.318882 6.606589 2.665639 8.581642 7.970609 47 H 11.238935 11.180434 4.653034 12.603899 12.554989 48 H 9.739583 8.814002 4.626657 10.975821 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780524 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596328 7.929369 0.000000 26 C 8.848194 3.028592 11.093495 1.398905 9.072962 27 C 7.897193 3.766956 9.746090 1.398316 7.685957 28 C 9.869604 4.409652 12.195001 2.419412 9.880130 29 C 9.024033 4.948628 10.978597 2.418901 8.618979 30 C 9.952695 5.211614 12.147110 2.795073 9.676908 31 C 11.175447 6.622376 13.421365 4.229350 10.747254 32 H 4.942144 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612873 3.872317 34 H 2.647508 4.584999 5.105701 6.003149 4.137294 35 H 6.396330 4.855752 5.746915 4.889902 6.521386 36 H 6.154749 5.777782 4.339031 6.393331 6.578678 37 H 7.004298 4.627603 5.941664 5.361517 7.592478 38 H 3.701544 5.678125 5.130482 5.604605 3.168739 39 H 4.705655 7.289023 3.369156 7.430910 4.301063 40 H 4.995257 8.488577 2.159433 9.961148 6.273250 41 H 5.779848 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926509 5.144344 8.160127 3.147575 43 H 7.610356 1.079206 9.807585 2.942074 8.491258 44 H 3.132766 8.509973 6.183728 8.503886 1.080562 45 H 9.030811 2.733195 11.338001 2.159269 9.483312 46 H 7.265162 4.026330 8.837775 2.141366 6.942095 47 H 10.738947 5.071798 13.186822 3.402283 10.810994 48 H 9.324013 5.888745 11.129042 3.401798 8.685176 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135681 8.073650 7.512902 8.385550 33 H 5.714937 4.877238 6.800923 6.111577 6.975162 34 H 7.044305 6.433054 8.253250 7.736668 8.562634 35 H 6.212254 4.690084 7.152701 5.873133 7.011002 36 H 7.674938 6.365823 8.732600 7.602639 8.704878 37 H 6.501434 5.569694 7.601686 6.818367 7.743727 38 H 6.939703 5.223821 7.781756 6.292922 7.503821 39 H 8.818118 7.022834 9.700394 8.095754 9.382641 40 H 11.127628 10.211739 12.360976 11.540410 12.554149 41 H 11.225877 9.498060 12.158842 10.577500 11.867479 42 H 9.157752 8.441514 10.260371 9.624727 10.476408 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647178 8.110063 10.342888 8.920593 10.012812 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292609 3.274576 0.000000 34 H 9.925542 2.612027 1.778364 0.000000 35 H 8.257591 3.057096 4.236961 4.729414 0.000000 36 H 9.988274 2.501875 4.715126 4.538871 1.774128 37 H 9.058907 2.479463 4.852994 4.875062 1.772712 38 H 8.669441 4.038252 2.590201 3.468253 3.464099 39 H 10.533628 4.296510 4.529729 4.590443 3.534869 40 H 13.915554 4.479597 6.133071 4.638600 6.465430 41 H 13.016410 5.775432 6.598262 6.122232 5.566825 42 H 11.746161 4.901636 3.585896 2.547583 6.828767 43 H 6.629021 5.152921 4.678673 5.370254 5.910132 44 H 10.984917 6.968269 4.767686 5.189341 7.121370 45 H 4.580975 6.840425 5.934018 7.074775 6.670520 46 H 4.598004 5.564143 4.373596 5.917238 3.842641 47 H 2.671442 8.952585 7.697057 9.098696 8.168295 48 H 2.673004 8.039927 6.590095 8.252892 6.095048 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136757 4.686483 2.431168 0.000000 40 H 4.982728 6.165457 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785731 2.500557 4.291370 42 H 6.422509 7.178467 4.529586 5.371304 4.634889 43 H 6.812817 5.587282 6.673645 8.349924 9.327423 44 H 7.261957 8.341004 3.693476 4.687901 7.088111 45 H 7.980179 6.702374 7.475574 9.324002 11.166253 46 H 5.540263 4.967502 4.298722 6.001539 9.453435 47 H 9.715425 8.510000 8.816634 10.758851 13.264934 48 H 7.851203 7.238178 6.365993 8.066121 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592994 0.000000 44 H 5.807360 4.162743 9.320953 0.000000 45 H 11.662263 9.216693 2.261776 10.139964 0.000000 46 H 8.478405 7.876644 4.774549 7.340660 4.286962 47 H 13.210009 11.081632 4.705399 11.281211 2.454514 48 H 10.520685 10.016817 6.327694 8.865413 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423142270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2165 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2621 189. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000254 -0.000001323 -0.000000934 2 9 0.000000180 -0.000001151 -0.000000280 3 9 -0.000000075 0.000000380 -0.000000004 4 8 -0.000000082 0.000000653 0.000000247 5 7 0.000000035 -0.000000460 0.000001232 6 7 0.000000081 -0.000000157 -0.000000583 7 7 -0.000000292 0.000000096 0.000001852 8 7 -0.000000134 -0.000000398 0.000002346 9 7 -0.000000201 0.000001280 -0.000000054 10 6 -0.000000013 0.000000007 0.000000091 11 6 0.000000088 -0.000000215 -0.000000774 12 6 0.000000011 -0.000000554 0.000000605 13 6 -0.000000061 0.000000080 0.000000028 14 6 0.000000043 0.000000457 -0.000001268 15 6 0.000000193 -0.000000433 -0.000000779 16 6 0.000000120 -0.000000462 -0.000000089 17 6 -0.000000108 0.000000796 0.000000192 18 6 0.000000110 -0.000000467 -0.000000697 19 6 0.000000071 -0.000000407 -0.000000135 20 6 -0.000000158 0.000000895 0.000000152 21 6 0.000000064 -0.000001062 0.000001701 22 6 0.000000263 -0.000001125 -0.000000900 23 6 -0.000000024 0.000000299 0.000000055 24 6 0.000000061 -0.000000085 -0.000000576 25 6 -0.000000212 0.000000015 0.000002210 26 6 0.000000105 -0.000000397 -0.000000722 27 6 -0.000000068 0.000000618 -0.000000305 28 6 0.000000031 -0.000000114 -0.000000530 29 6 -0.000000193 0.000000977 -0.000000185 30 6 -0.000000058 0.000000632 -0.000000302 31 6 -0.000000056 0.000001058 -0.000000242 32 1 0.000000181 -0.000000639 -0.000000919 33 1 0.000000027 -0.000000653 0.000000632 34 1 0.000000126 -0.000001150 0.000000423 35 1 -0.000000029 0.000000918 -0.000001090 36 1 0.000000017 0.000000650 -0.000001277 37 1 0.000000125 0.000000311 -0.000001829 38 1 -0.000000191 0.000000667 0.000000774 39 1 -0.000000202 0.000001248 0.000000288 40 1 0.000000149 -0.000000857 -0.000000239 41 1 -0.000000229 0.000001424 0.000000275 42 1 0.000000036 -0.000001405 0.000001617 43 1 0.000000307 -0.000001577 -0.000000950 44 1 -0.000000345 0.000000496 0.000002721 45 1 0.000000233 -0.000000977 -0.000000894 46 1 -0.000000094 0.000000908 -0.000000208 47 1 0.000000128 -0.000000348 -0.000000671 48 1 -0.000000214 0.000001550 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002721 RMS 0.000000739 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 0.000000036 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 20 117 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00154 0.00207 0.00328 0.00337 0.00569 Eigenvalues --- 0.00668 0.00985 0.01190 0.01528 0.01678 Eigenvalues --- 0.01839 0.01916 0.01980 0.02110 0.02121 Eigenvalues --- 0.02174 0.02179 0.02207 0.02213 0.02229 Eigenvalues --- 0.02230 0.02238 0.02250 0.02266 0.02280 Eigenvalues --- 0.02304 0.02310 0.02341 0.02462 0.02519 Eigenvalues --- 0.02582 0.02807 0.02941 0.03556 0.03980 Eigenvalues --- 0.04953 0.04988 0.05354 0.05467 0.05593 Eigenvalues --- 0.05670 0.05901 0.06116 0.06478 0.07027 Eigenvalues --- 0.07487 0.07972 0.08324 0.09461 0.12517 Eigenvalues --- 0.13721 0.14349 0.15091 0.15827 0.15985 Eigenvalues --- 0.15992 0.15998 0.16000 0.16004 0.16011 Eigenvalues --- 0.16020 0.16046 0.16144 0.16664 0.16962 Eigenvalues --- 0.18003 0.19348 0.20867 0.21963 0.22278 Eigenvalues --- 0.22500 0.22793 0.23248 0.23789 0.24109 Eigenvalues --- 0.24343 0.24626 0.24745 0.24927 0.25009 Eigenvalues --- 0.25216 0.25771 0.26119 0.26767 0.27831 Eigenvalues --- 0.27968 0.28857 0.29673 0.31121 0.31832 Eigenvalues --- 0.32310 0.32560 0.34036 0.34555 0.34646 Eigenvalues --- 0.34766 0.34803 0.34972 0.35022 0.35263 Eigenvalues --- 0.35490 0.35511 0.35541 0.35622 0.35693 Eigenvalues --- 0.35729 0.35787 0.35856 0.36053 0.36166 Eigenvalues --- 0.36416 0.39822 0.42071 0.42415 0.42807 Eigenvalues --- 0.43119 0.43730 0.45146 0.45855 0.46515 Eigenvalues --- 0.46752 0.47097 0.47510 0.48062 0.48346 Eigenvalues --- 0.48760 0.49429 0.50305 0.50911 0.52126 Eigenvalues --- 0.52908 0.53613 0.55549 0.56111 0.61415 Eigenvalues --- 0.63272 0.67276 1.29634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.15889044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53902210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 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2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 0.00000 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1.14710 D48 -3.08592 -0.00000 0.00000 -0.00000 -0.00000 -3.08592 D49 0.06223 -0.00000 0.00000 -0.00000 -0.00000 0.06223 D50 1.13956 -0.00000 0.00000 -0.00000 -0.00000 1.13955 D51 -1.99548 -0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 -0.00000 0.00000 -0.00000 -0.00000 -0.97790 D53 2.17025 -0.00000 0.00000 -0.00000 -0.00000 2.17025 D54 1.12322 0.00000 0.00000 -0.00001 -0.00001 1.12321 D55 -0.97877 0.00000 0.00000 -0.00001 -0.00001 -0.97877 D56 -3.06949 0.00000 0.00000 -0.00001 -0.00001 -3.06950 D57 -1.07202 -0.00000 0.00000 -0.00001 -0.00001 -1.07202 D58 3.10918 -0.00000 0.00000 -0.00001 -0.00001 3.10918 D59 1.01846 -0.00000 0.00000 -0.00001 -0.00001 1.01846 D60 -3.11947 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D61 1.06173 -0.00000 0.00000 -0.00001 -0.00001 1.06172 D62 -1.02899 -0.00000 0.00000 -0.00001 -0.00001 -1.02900 D63 1.94740 -0.00000 0.00000 -0.00004 -0.00004 1.94735 D64 -1.22154 -0.00000 0.00000 -0.00004 -0.00004 -1.22158 D65 -2.15747 -0.00000 0.00000 -0.00004 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0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D103 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.790672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.755969 2.566279 2 9 0 -3.543391 -1.064423 1.751902 3 9 0 -7.013196 -1.085018 -1.384399 4 8 0 -0.862906 0.247659 -1.285203 5 7 0 -2.102912 2.038677 0.692669 6 7 0 1.537961 -1.033547 0.245860 7 7 0 -1.813387 2.731651 -0.432824 8 7 0 -3.461740 3.752057 0.709202 9 7 0 8.616694 1.011202 -1.643907 10 6 0 -1.550187 -0.226160 -0.152419 11 6 0 -0.892467 -1.580400 0.255437 12 6 0 -1.404869 0.801817 0.992811 13 6 0 -3.031912 -0.458054 -0.478807 14 6 0 -0.804385 -2.536355 -0.938024 15 6 0 0.471528 -1.408305 0.874419 16 6 0 -3.957968 -0.864503 0.476841 17 6 0 -3.518047 -0.274815 -1.772125 18 6 0 2.642593 -0.990253 1.071790 19 6 0 -5.295649 -1.082399 0.208370 20 6 0 -4.853701 -0.481097 -2.094492 21 6 0 -3.089206 2.662006 1.353832 22 6 0 2.397833 -1.348025 2.366208 23 6 0 -5.720247 -0.881261 -1.093578 24 6 0 3.937145 -0.570119 0.504532 25 6 0 -2.655687 3.746371 -0.377827 26 6 0 5.120675 -0.636175 1.247381 27 6 0 3.989624 -0.091631 -0.808321 28 6 0 6.324553 -0.230098 0.700032 29 6 0 5.189485 0.316088 -1.365591 30 6 0 6.364528 0.249854 -0.612558 31 6 0 7.610744 0.671146 -1.184060 32 1 0 -1.541899 -2.019575 1.017012 33 1 0 -0.345687 1.026732 1.126275 34 1 0 -1.811802 0.414555 1.925227 35 1 0 -0.142153 -2.124374 -1.698788 36 1 0 -1.790145 -2.697918 -1.378316 37 1 0 -0.409374 -3.502290 -0.615993 38 1 0 -1.040518 1.204276 -1.362670 39 1 0 -2.815907 0.030320 -2.537546 40 1 0 -5.977895 -1.396813 0.987523 41 1 0 -5.224050 -0.337068 -3.102040 42 1 0 -3.493261 2.294084 2.286110 43 1 0 3.083712 -1.388892 3.198426 44 1 0 -2.683473 4.505159 -1.146646 45 1 0 5.108744 -1.015415 2.262801 46 1 0 3.073031 -0.043929 -1.382762 47 1 0 7.237138 -0.285521 1.282074 48 1 0 5.221932 0.687568 -2.383335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416269 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628519 4.257999 6.293801 0.000000 5 N 5.099172 3.581366 6.179205 2.942335 0.000000 6 N 2.557395 5.299930 8.705325 3.122468 4.784784 7 N 5.971751 4.709153 6.520005 2.792880 1.353061 8 N 7.173281 4.928729 6.355572 4.797123 2.186860 9 N 9.348714 12.794819 15.771966 9.517063 11.019312 10 C 3.870965 2.881317 5.665675 1.407145 2.479752 11 C 2.835720 3.087561 6.355925 2.390867 3.841103 12 C 3.691317 2.938085 6.376880 2.406275 1.451610 13 C 5.019688 2.367563 4.130835 2.419275 2.910166 14 C 3.908902 4.111500 6.391788 2.806188 5.027549 15 C 1.748213 4.124052 7.824823 3.030990 4.306096 16 C 5.219897 1.355589 3.584307 3.731100 3.451995 17 C 6.257874 3.611493 3.608715 2.749517 3.664705 18 C 2.536379 6.223700 9.963739 4.401859 5.642515 19 C 6.516363 2.335214 2.342410 4.863026 4.491017 20 C 7.393008 4.105110 2.352099 4.136723 4.656648 21 C 5.971963 3.775052 6.077483 4.213073 1.341063 22 C 1.717333 5.979628 10.134283 5.148925 5.875985 23 C 7.477726 3.587340 1.340824 4.990485 4.980144 24 C 3.983456 7.599913 11.123989 5.187716 6.582059 25 C 7.105330 5.335494 6.583569 4.034647 2.089913 26 C 4.708383 8.689302 12.424111 6.557316 7.722872 27 C 4.970611 8.015446 11.062582 4.887697 6.626476 28 C 6.081072 9.958858 13.526688 7.471879 8.727518 29 C 6.287753 9.374844 12.282869 6.053312 7.770638 30 C 6.763472 10.270582 13.466296 7.258668 8.752203 31 C 8.193883 11.663910 14.730372 8.484829 9.987360 32 H 2.772098 2.336311 6.047748 3.301753 4.109665 33 H 3.316540 3.871647 7.430925 2.586445 2.073617 34 H 3.412108 2.283816 6.344828 3.351883 2.059543 35 H 4.371237 4.959755 6.956315 2.513379 5.186004 36 H 4.780933 3.942136 5.466419 3.089476 5.179009 37 H 3.808078 4.623006 7.074186 3.836098 5.939948 38 H 5.232206 4.594771 6.396423 0.976045 2.459537 39 H 6.472743 4.486319 4.493435 2.330196 3.869903 40 H 6.911902 2.573241 2.606736 5.833754 5.187006 41 H 8.350645 5.187910 2.590514 4.760502 5.457608 42 H 5.866540 3.401097 6.105810 4.884762 2.130107 43 H 2.453444 6.790891 11.092437 6.193304 6.702844 44 H 8.044832 6.337292 7.074821 4.632490 3.131080 45 H 4.439776 8.667344 12.658922 7.060049 7.987539 46 H 4.895010 7.392196 10.139815 3.947929 5.952735 47 H 6.782488 10.818837 14.519686 8.513866 9.642916 48 H 7.109293 9.848885 12.403156 6.198763 8.058575 6 7 8 9 10 6 N 0.000000 7 N 5.086145 0.000000 8 N 6.936404 2.250004 0.000000 9 N 7.606620 10.640172 12.607060 0.000000 10 C 3.216700 2.982709 4.496959 10.349930 0.000000 11 C 2.491209 4.462688 5.936511 10.037333 1.559778 12 C 3.547781 2.433841 3.607640 10.364741 1.545771 13 C 4.662626 3.414841 4.395583 11.798567 1.534866 14 C 3.024335 5.387504 7.022750 10.091589 2.551547 15 C 1.293371 4.906013 6.490549 8.862263 2.557185 16 C 5.503378 4.284746 4.648963 12.889452 2.569214 17 C 5.496468 3.706539 4.730312 12.203369 2.549174 18 C 1.379944 5.997682 7.738466 6.860810 4.434177 19 C 6.833888 5.204254 5.194807 14.190397 3.858990 20 C 6.829041 4.725082 5.264774 13.560292 3.840553 21 C 6.024565 2.196521 1.320053 12.195887 3.602621 22 C 2.309578 6.497132 7.942991 7.766672 4.815488 23 C 7.382335 5.362209 5.460632 14.471771 4.324852 24 C 2.457185 6.696935 8.571265 5.386515 5.537210 25 C 6.389310 1.319905 1.353287 11.668362 4.129642 26 C 3.741228 7.889649 9.654225 4.826546 6.828466 27 C 2.830045 6.464276 8.520542 4.829515 5.580126 28 C 4.874758 8.733922 10.565471 3.505536 7.920746 29 C 4.213303 7.466272 9.536999 3.508048 6.869425 30 C 5.067519 8.548095 10.515133 2.591444 7.942357 31 C 6.467560 9.675964 11.648019 1.157166 9.262402 32 H 3.324525 4.974925 6.090342 10.929918 2.141022 33 H 2.927117 2.737094 4.160665 9.380747 2.157688 34 H 4.017236 3.305956 3.916623 11.038489 2.189880 35 H 2.791835 5.289297 7.165927 9.303346 2.824363 36 H 4.060095 5.511326 6.982416 11.051262 2.769474 37 H 3.260306 6.392717 7.981142 10.143871 3.499911 38 H 3.774093 1.948028 4.079970 9.663235 1.941807 39 H 5.275920 3.568206 4.980944 11.509348 2.712316 40 H 7.561093 6.033633 5.737540 15.024147 4.719587 41 H 7.577488 5.307954 5.861079 13.982496 4.712732 42 H 6.367805 3.225840 2.147864 12.796164 4.009189 43 H 3.351605 7.358426 8.687263 7.734502 5.835506 44 H 7.101890 2.100457 2.148728 11.838445 4.965703 45 H 4.101081 8.320024 9.929534 5.628078 7.127241 46 H 2.447079 5.699413 7.841496 5.649221 4.787598 47 H 5.840711 9.693101 11.449725 3.485115 8.903840 48 H 4.842163 7.581456 9.713961 3.489398 7.188426 11 12 13 14 15 11 C 0.000000 12 C 2.545827 0.000000 13 C 2.525074 2.529862 0.000000 14 C 1.531652 3.902832 3.080924 0.000000 15 C 1.507727 2.901642 3.874054 2.487047 0.000000 16 C 3.155760 3.092113 1.391418 3.839534 4.480427 17 C 3.565000 3.642736 1.393762 3.629635 4.919929 18 C 3.675780 4.427155 5.906573 4.279187 2.219740 19 C 4.431504 4.393607 2.446737 4.857948 5.814651 20 C 4.735188 4.803306 2.435135 4.685986 6.167027 21 C 4.902055 2.535277 3.618926 6.123395 5.429189 22 C 3.916048 4.579147 6.194215 4.752293 2.437154 23 C 5.061234 5.080183 2.790016 5.189338 6.518349 24 C 4.940432 5.536943 7.038982 5.331900 3.584671 25 C 5.646632 3.480458 4.222431 6.573719 6.157782 26 C 6.167122 6.686954 8.335235 6.594924 4.727563 27 C 5.213716 5.756986 7.038808 5.382938 4.116096 28 C 7.355703 7.803495 9.433190 7.669669 5.972980 29 C 6.573778 7.020221 8.305243 6.651747 5.500027 30 C 7.534403 7.952698 9.424018 7.698195 6.299845 31 C 8.913261 9.275620 10.725605 9.009051 7.715559 32 H 1.092992 2.824821 2.626017 2.152476 2.108998 33 H 2.802582 1.090994 3.463623 4.143347 2.580829 34 H 2.759206 1.088562 2.833637 4.233316 3.104933 35 H 2.162839 4.171540 3.551856 1.089514 2.740576 36 H 2.173435 4.244859 2.714423 1.091641 3.442831 37 H 2.164816 4.701553 4.020436 1.092139 2.717000 38 H 3.224067 2.417232 2.740476 3.772056 3.757184 39 H 3.754303 3.879389 2.126869 3.632150 4.951604 40 H 5.141131 5.074108 3.422018 5.636621 6.450425 41 H 5.619710 5.714106 3.420739 5.390108 7.028470 42 H 5.089144 2.874171 3.928342 6.399862 5.605364 43 H 4.950542 5.459973 7.196483 5.791735 3.496411 44 H 6.496735 4.463949 5.020049 7.290913 7.000557 45 H 6.353208 6.880579 8.607981 6.893739 4.856514 46 H 4.557370 5.139088 6.185384 4.630803 3.704620 47 H 8.295853 8.714945 10.420358 8.640671 6.870248 48 H 7.035103 7.438138 8.547843 6.985635 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628513 6.822990 0.000000 19 C 1.381646 2.781082 7.985592 0.000000 20 C 2.749744 1.389404 8.153466 2.420755 0.000000 21 C 3.736325 4.310502 6.802357 4.494558 4.988334 22 C 6.648287 7.298988 1.365074 7.994779 8.557697 23 C 2.360534 2.382832 8.639317 1.384127 1.383063 24 C 7.900648 7.800657 1.474503 9.251736 9.167433 25 C 4.866883 4.342541 7.253190 5.534442 5.064552 26 C 9.114144 9.158358 2.509401 10.477522 10.520473 27 C 8.087843 7.571499 2.481297 9.393167 8.944849 28 C 10.304491 10.148416 3.777946 11.661786 11.525005 29 C 9.405544 8.737023 3.759524 10.694446 10.101109 30 C 10.439469 9.964195 4.269391 11.764717 11.339272 31 C 11.787786 11.184393 5.703651 13.099189 12.550655 32 H 2.731916 3.837790 4.309579 3.952574 4.797542 33 H 4.128815 4.489835 3.605692 5.458307 5.741871 34 H 2.887878 4.130002 4.747997 4.162411 5.119911 35 H 4.569582 3.850053 4.088661 5.592985 5.005559 36 H 3.391530 3.002026 5.344932 4.173252 3.848712 37 H 4.554638 4.627860 4.298074 5.514629 5.573654 38 H 4.021836 2.914364 4.930300 5.079684 4.232779 39 H 3.345376 1.082579 6.622998 3.863589 2.147196 40 H 2.150408 3.863338 8.630481 1.082310 3.406048 41 H 3.832694 2.164023 8.929255 3.394033 1.083077 42 H 3.669615 4.803033 7.064711 4.355025 5.361166 43 H 7.567514 8.338511 2.208184 8.902138 9.583403 44 H 5.752679 4.892432 7.967935 6.315088 5.520058 45 H 9.242169 9.552520 2.738802 10.605497 10.886772 46 H 7.318908 6.606605 2.665640 8.581662 7.970619 47 H 11.238951 11.180441 4.653033 12.603913 12.554993 48 H 9.739615 8.814023 4.626658 10.975847 10.147295 21 22 23 24 25 21 C 0.000000 22 C 6.871161 0.000000 23 C 5.046478 8.836924 0.000000 24 C 7.780587 2.537805 9.793670 0.000000 25 C 2.088642 7.682491 5.596320 7.929443 0.000000 26 C 8.848247 3.028592 11.093500 1.398904 9.073027 27 C 7.897294 3.766956 9.746101 1.398316 7.686074 28 C 9.869679 4.409652 12.195010 2.419412 9.880222 29 C 9.024152 4.948628 10.978611 2.418901 8.619121 30 C 9.952801 5.211615 12.147123 2.795074 9.677035 31 C 11.175569 6.622378 13.421381 4.229351 10.747401 32 H 4.942146 4.218151 4.817566 5.690648 6.035911 33 H 3.201999 3.834555 6.119974 4.612932 3.872319 34 H 2.647507 4.584995 5.105709 6.003194 4.137294 35 H 6.396330 4.855764 5.746890 4.889887 6.521382 36 H 6.154752 5.777788 4.339012 6.393316 6.578677 37 H 7.004303 4.627612 5.941654 5.361476 7.592478 38 H 3.701551 5.678118 5.130472 5.604645 3.168743 39 H 4.705665 7.289015 3.369156 7.430913 4.301057 40 H 4.995270 8.488580 2.159434 9.961160 6.273243 41 H 5.779862 9.434876 2.139224 9.848308 5.540063 42 H 1.080634 6.926497 5.144373 8.160184 3.147575 43 H 7.610336 1.079206 9.807583 2.942074 8.491243 44 H 3.132766 8.509970 6.183715 8.503965 1.080562 45 H 9.030837 2.733195 11.338003 2.159269 9.483349 46 H 7.265273 4.026331 8.837788 2.141366 6.942224 47 H 10.739015 5.071798 13.186829 3.402282 10.811078 48 H 9.324153 5.888746 11.129060 3.401798 8.685345 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781935 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434279 32 H 6.808580 6.135679 8.073647 7.512899 8.385547 33 H 5.714984 4.877327 6.800986 6.111673 6.975247 34 H 7.044341 6.433122 8.253300 7.736744 8.562701 35 H 6.212247 4.690049 7.152686 5.873095 7.010974 36 H 7.674927 6.365796 8.732582 7.602607 8.704852 37 H 6.501401 5.569629 7.601640 6.818294 7.743665 38 H 6.939735 5.223888 7.781801 6.292998 7.503885 39 H 8.818119 7.022845 9.700399 8.095768 9.382653 40 H 11.127639 10.211758 12.360991 11.540432 12.554170 41 H 11.225875 9.498062 12.158842 10.577504 11.867483 42 H 9.157798 8.441605 10.260439 9.624836 10.476505 43 H 2.919311 4.307851 4.252979 5.307682 5.288935 44 H 9.647249 8.110189 10.342989 8.920747 10.012952 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865887 2.146925 3.393152 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790585 0.000000 33 H 8.292700 3.274576 0.000000 34 H 9.925617 2.612028 1.778364 0.000000 35 H 8.257560 3.057096 4.236966 4.729416 0.000000 36 H 9.988245 2.501873 4.715130 4.538871 1.774128 37 H 9.058839 2.479468 4.852999 4.875067 1.772711 38 H 8.669513 4.038252 2.590204 3.468257 3.464093 39 H 10.533643 4.296516 4.529726 4.590448 3.534852 40 H 13.915579 4.479594 6.133074 4.638607 6.465407 41 H 13.016416 5.775436 6.598260 6.122238 5.566799 42 H 11.746273 4.901640 3.585891 2.547581 6.828770 43 H 6.629023 5.152922 4.678656 5.370243 5.910148 44 H 10.985079 6.968268 4.767690 5.189341 7.121367 45 H 4.580976 6.840422 5.934043 7.074795 6.670524 46 H 4.598005 5.564142 4.373696 5.917313 3.842595 47 H 2.671443 8.952580 7.697111 9.098740 8.168284 48 H 2.673005 8.039924 6.590203 8.252978 6.095000 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807040 0.000000 39 H 3.136763 4.686481 2.431155 0.000000 40 H 4.982702 6.165446 6.055309 4.945805 0.000000 41 H 4.509606 6.275362 4.785718 2.500556 4.291371 42 H 6.422515 7.178475 4.529594 5.371322 4.634917 43 H 6.812826 5.587297 6.673633 8.349913 9.327426 44 H 7.261957 8.341004 3.693480 4.687891 7.088100 45 H 7.980176 6.702359 7.475592 9.324000 11.166260 46 H 5.540231 4.967428 4.298803 6.001553 9.453455 47 H 9.715409 8.509959 8.816674 10.758856 13.264948 48 H 7.851165 7.238094 6.366083 8.066140 11.880381 41 42 43 44 45 41 H 0.000000 42 H 6.241054 0.000000 43 H 10.479557 7.592970 0.000000 44 H 5.807345 4.162743 9.320939 0.000000 45 H 11.662260 9.216713 2.261776 10.140006 0.000000 46 H 8.478408 7.876746 4.774550 7.340797 4.286962 47 H 13.210009 11.081692 4.705399 11.281304 2.454513 48 H 10.520692 10.016945 6.327694 8.865598 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748656 0.0628841 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8406795354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3040 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000360 -0.000001477 -0.000001352 2 9 0.000000068 -0.000000997 -0.000000630 3 9 0.000000050 0.000000428 0.000000131 4 8 -0.000000189 0.000000631 -0.000000035 5 7 -0.000000240 -0.000001045 0.000001494 6 7 0.000000542 0.000000423 -0.000001141 7 7 0.000000364 0.000000249 0.000000818 8 7 -0.000000214 -0.000000588 0.000001831 9 7 0.000000210 0.000001559 -0.000000296 10 6 0.000000109 0.000000040 0.000000033 11 6 0.000000079 -0.000000014 -0.000000148 12 6 0.000000037 -0.000000678 0.000000588 13 6 0.000000096 0.000000296 -0.000000289 14 6 0.000000274 0.000000254 -0.000001432 15 6 -0.000000297 -0.000000851 -0.000000160 16 6 -0.000000495 -0.000000752 0.000000779 17 6 -0.000000229 0.000000752 0.000000115 18 6 -0.000000337 -0.000000693 -0.000000954 19 6 0.000000682 -0.000000285 0.000000318 20 6 -0.000000283 0.000000849 0.000000338 21 6 0.000000037 -0.000000678 0.000002147 22 6 0.000000347 -0.000001231 -0.000000499 23 6 -0.000000164 0.000000432 -0.000000709 24 6 0.000000006 0.000000049 -0.000000589 25 6 -0.000000755 0.000000365 0.000003153 26 6 0.000000548 -0.000000692 -0.000000403 27 6 -0.000000034 0.000000816 -0.000000506 28 6 0.000000349 -0.000000002 -0.000000463 29 6 0.000000176 0.000001094 -0.000000239 30 6 -0.000000024 0.000000789 -0.000000623 31 6 -0.000001099 0.000000592 0.000000364 32 1 0.000000247 -0.000000521 -0.000001089 33 1 0.000000038 -0.000000597 0.000000747 34 1 0.000000106 -0.000001279 0.000000310 35 1 -0.000000051 0.000000889 -0.000001134 36 1 0.000000075 0.000000690 -0.000001244 37 1 0.000000022 0.000000376 -0.000001725 38 1 -0.000000093 0.000000761 0.000000930 39 1 -0.000000161 0.000001159 0.000000294 40 1 0.000000018 -0.000000841 -0.000000283 41 1 -0.000000273 0.000001404 0.000000272 42 1 0.000000111 -0.000001462 0.000001498 43 1 0.000000314 -0.000001590 -0.000000934 44 1 -0.000000106 0.000000284 0.000002635 45 1 0.000000179 -0.000000972 -0.000001056 46 1 -0.000000111 0.000000858 -0.000000213 47 1 0.000000008 -0.000000338 -0.000000730 48 1 -0.000000301 0.000001546 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000171 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 5.28D-11 DEPred=-1.79D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00308 0.00334 0.00475 0.00570 Eigenvalues --- 0.00770 0.00994 0.01234 0.01534 0.01685 Eigenvalues --- 0.01837 0.01921 0.02024 0.02116 0.02126 Eigenvalues --- 0.02174 0.02188 0.02213 0.02217 0.02229 Eigenvalues --- 0.02231 0.02239 0.02261 0.02264 0.02280 Eigenvalues --- 0.02305 0.02310 0.02339 0.02459 0.02518 Eigenvalues --- 0.02575 0.02918 0.02956 0.03561 0.04000 Eigenvalues --- 0.04950 0.04975 0.05354 0.05471 0.05599 Eigenvalues --- 0.05679 0.05927 0.06127 0.06469 0.06856 Eigenvalues --- 0.07494 0.07969 0.08308 0.09443 0.12608 Eigenvalues --- 0.13876 0.14331 0.15154 0.15930 0.15991 Eigenvalues --- 0.15994 0.15999 0.16001 0.16008 0.16011 Eigenvalues --- 0.16022 0.16082 0.16143 0.16724 0.16938 Eigenvalues --- 0.18023 0.19335 0.20936 0.21931 0.22180 Eigenvalues --- 0.22501 0.22827 0.23280 0.23789 0.24138 Eigenvalues --- 0.24374 0.24665 0.24765 0.24962 0.25025 Eigenvalues --- 0.25142 0.25769 0.26103 0.26788 0.27755 Eigenvalues --- 0.28174 0.28842 0.29713 0.31051 0.31786 Eigenvalues --- 0.32287 0.32567 0.34000 0.34541 0.34640 Eigenvalues --- 0.34756 0.34821 0.34876 0.34997 0.35302 Eigenvalues --- 0.35495 0.35515 0.35532 0.35625 0.35686 Eigenvalues --- 0.35730 0.35772 0.35864 0.36061 0.36164 Eigenvalues --- 0.36495 0.40209 0.42057 0.42674 0.42813 Eigenvalues --- 0.43130 0.43813 0.45357 0.46029 0.46515 Eigenvalues --- 0.46848 0.47116 0.47608 0.48064 0.48269 Eigenvalues --- 0.48778 0.49507 0.50057 0.50763 0.52038 Eigenvalues --- 0.53058 0.53592 0.55427 0.56132 0.61425 Eigenvalues --- 0.63413 0.66848 1.29816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.27435099D-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= 1.88923403D-03 Quartic linear search produced a step of -0.79341. Iteration 1 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 -0.00000 1.79520 A8 1.79332 0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 -0.00000 0.00000 -0.00000 1.92965 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90869 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 0.00000 2.14193 A28 2.11085 0.00000 -0.00000 0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 -0.00000 0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 0.00000 0.00000 2.14370 A56 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24874 0.00000 0.00000 -0.00000 0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 0.00000 2.08423 A62 2.13007 0.00000 -0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 0.00000 -0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 -0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 -0.00000 -0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D5 -2.80333 0.00000 0.00001 -0.00000 0.00001 -2.80332 D6 -0.72205 0.00000 0.00001 -0.00000 0.00001 -0.72204 D7 1.39995 -0.00000 0.00001 -0.00000 0.00001 1.39996 D8 3.11147 -0.00000 -0.00000 0.00000 0.00000 3.11147 D9 0.00129 -0.00000 -0.00000 -0.00000 -0.00000 0.00129 D10 -0.98770 -0.00000 -0.00001 0.00001 -0.00000 -0.98770 D11 1.09961 -0.00000 -0.00001 0.00001 -0.00000 1.09961 D12 -3.12181 0.00000 -0.00001 0.00001 -0.00000 -3.12181 D13 2.11496 -0.00000 -0.00001 0.00001 0.00000 2.11496 D14 -2.08091 -0.00000 -0.00001 0.00001 0.00000 -2.08091 D15 -0.01915 0.00000 -0.00001 0.00001 0.00000 -0.01914 D16 -0.00586 0.00000 0.00000 0.00000 0.00000 -0.00586 D17 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D18 -3.11187 0.00000 0.00000 -0.00000 -0.00000 -3.11188 D19 0.03484 -0.00000 0.00000 -0.00000 -0.00000 0.03484 D20 -0.00617 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D21 -3.12217 -0.00000 -0.00000 -0.00000 -0.00000 -3.12217 D22 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D23 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00367 -0.00000 -0.00000 0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D26 0.00752 -0.00000 -0.00000 -0.00000 -0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 0.00000 0.00000 -0.00000 0.00000 -0.00706 D29 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D30 -0.90063 0.00000 0.00001 -0.00000 0.00001 -0.90062 D31 1.26409 -0.00000 0.00001 -0.00000 0.00001 1.26410 D32 -2.97025 0.00000 0.00001 -0.00000 0.00001 -2.97024 D33 -2.96997 0.00000 0.00001 -0.00000 0.00000 -2.96997 D34 -0.80525 -0.00000 0.00001 -0.00000 0.00000 -0.80524 D35 1.24360 0.00000 0.00001 -0.00000 0.00001 1.24360 D36 1.19269 0.00000 0.00001 -0.00000 0.00001 1.19270 D37 -2.92577 0.00000 0.00001 -0.00000 0.00001 -2.92576 D38 -0.87692 0.00000 0.00001 -0.00000 0.00001 -0.87692 D39 1.17506 -0.00000 -0.00000 -0.00000 -0.00001 1.17505 D40 -0.91069 0.00000 -0.00001 -0.00000 -0.00001 -0.91070 D41 -3.01251 -0.00000 -0.00000 -0.00000 -0.00001 -3.01252 D42 -3.05806 -0.00000 -0.00000 -0.00000 -0.00000 -3.05806 D43 1.13938 -0.00000 -0.00000 -0.00000 -0.00001 1.13937 D44 -0.96244 -0.00000 -0.00000 -0.00000 -0.00000 -0.96244 D45 -0.94852 0.00000 -0.00000 -0.00000 -0.00000 -0.94852 D46 -3.03427 0.00000 -0.00000 -0.00000 -0.00001 -3.03427 D47 1.14710 0.00000 -0.00000 -0.00000 -0.00001 1.14710 D48 -3.08592 0.00000 0.00000 -0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 -0.00000 -0.00000 0.06223 D50 1.13955 0.00000 0.00000 -0.00000 -0.00000 1.13955 D51 -1.99548 0.00000 -0.00000 -0.00000 -0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 -0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 -0.00000 -0.00000 2.17025 D54 1.12321 -0.00000 0.00001 0.00000 0.00001 1.12322 D55 -0.97877 -0.00000 0.00001 0.00000 0.00001 -0.97877 D56 -3.06950 -0.00000 0.00001 0.00000 0.00001 -3.06949 D57 -1.07202 0.00000 0.00001 0.00000 0.00001 -1.07202 D58 3.10918 0.00000 0.00001 0.00000 0.00001 3.10918 D59 1.01846 0.00000 0.00001 0.00000 0.00001 1.01846 D60 -3.11948 0.00000 0.00001 0.00000 0.00001 -3.11947 D61 1.06172 0.00000 0.00001 0.00000 0.00001 1.06173 D62 -1.02900 0.00000 0.00001 0.00000 0.00001 -1.02899 D63 1.94735 0.00000 0.00003 -0.00000 0.00003 1.94738 D64 -1.22158 0.00000 0.00003 -0.00000 0.00003 -1.22155 D65 -2.15752 0.00000 0.00003 -0.00000 0.00003 -2.15749 D66 0.95673 0.00000 0.00004 -0.00000 0.00003 0.95677 D67 -0.09112 0.00000 0.00003 -0.00000 0.00003 -0.09109 D68 3.02313 0.00000 0.00003 -0.00000 0.00003 3.02316 D69 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D71 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D72 -0.00408 -0.00000 -0.00000 0.00000 0.00000 -0.00408 D73 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 -0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D78 0.00236 -0.00000 -0.00000 -0.00000 -0.00000 0.00236 D79 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D80 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 -0.00000 -0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D88 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D89 -3.02421 0.00000 -0.00000 0.00002 0.00002 -3.02420 D90 0.11827 0.00000 -0.00000 0.00002 0.00002 0.11829 D91 0.12373 0.00000 0.00000 0.00002 0.00002 0.12376 D92 -3.01697 0.00000 0.00000 0.00002 0.00002 -3.01695 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D101 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D114 -3.13963 0.00000 -0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 -0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.468674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756028 2.566269 2 9 0 -3.543385 -1.064405 1.751914 3 9 0 -7.013212 -1.084984 -1.384362 4 8 0 -0.862907 0.247621 -1.285223 5 7 0 -2.102877 2.038672 0.692640 6 7 0 1.537952 -1.033558 0.245861 7 7 0 -1.813343 2.731634 -0.432859 8 7 0 -3.461681 3.752071 0.709161 9 7 0 8.616660 1.011299 -1.643876 10 6 0 -1.550183 -0.226180 -0.152429 11 6 0 -0.892475 -1.580422 0.255438 12 6 0 -1.404849 0.801806 0.992791 13 6 0 -3.031915 -0.458061 -0.478804 14 6 0 -0.804401 -2.536388 -0.938015 15 6 0 0.471522 -1.408333 0.874418 16 6 0 -3.957969 -0.864491 0.476855 17 6 0 -3.518057 -0.274827 -1.772120 18 6 0 2.642585 -0.990276 1.071788 19 6 0 -5.295654 -1.082373 0.208394 20 6 0 -4.853716 -0.481095 -2.094476 21 6 0 -3.089160 2.662020 1.353800 22 6 0 2.397833 -1.348073 2.366201 23 6 0 -5.720259 -0.881240 -1.093552 24 6 0 3.937133 -0.570119 0.504536 25 6 0 -2.655629 3.746365 -0.377868 26 6 0 5.120669 -0.636202 1.247374 27 6 0 3.989601 -0.091581 -0.808300 28 6 0 6.324542 -0.230099 0.700032 29 6 0 5.189458 0.316162 -1.365563 30 6 0 6.364506 0.249903 -0.612540 31 6 0 7.610715 0.671221 -1.184034 32 1 0 -1.541910 -2.019585 1.017016 33 1 0 -0.345664 1.026708 1.126253 34 1 0 -1.811785 0.414555 1.925211 35 1 0 -0.142161 -2.124422 -1.698780 36 1 0 -1.790161 -2.697941 -1.378309 37 1 0 -0.409405 -3.502326 -0.615973 38 1 0 -1.040500 1.204241 -1.362692 39 1 0 -2.815918 0.030292 -2.537548 40 1 0 -5.977899 -1.396772 0.987554 41 1 0 -5.224070 -0.337070 -3.102023 42 1 0 -3.493219 2.294110 2.286082 43 1 0 3.083714 -1.388951 3.198415 44 1 0 -2.683405 4.505147 -1.146694 45 1 0 5.108745 -1.015482 2.262778 46 1 0 3.073004 -0.043862 -1.382733 47 1 0 7.237131 -0.285542 1.282065 48 1 0 5.221896 0.687680 -2.383293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628537 4.258001 6.293800 0.000000 5 N 5.099201 3.581370 6.179203 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122461 4.784751 7 N 5.971777 4.709160 6.520013 2.792879 1.353061 8 N 7.173312 4.928737 6.355573 4.797120 2.186860 9 N 9.348712 12.794789 15.771958 9.517039 11.019223 10 C 3.870979 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355928 2.390868 3.841101 12 C 3.691344 2.938085 6.376877 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910166 14 C 3.908886 4.111507 6.391802 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030996 4.306091 16 C 5.219902 1.355589 3.584307 3.731101 3.451997 17 C 6.257882 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963738 4.401859 5.642489 19 C 6.516366 2.335213 2.342410 4.863026 4.491018 20 C 7.393015 4.105110 2.352099 4.136723 4.656647 21 C 5.971994 3.775057 6.077479 4.213071 1.341063 22 C 1.717333 5.979623 10.134283 5.148938 5.875988 23 C 7.477730 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599896 11.123986 5.187708 6.582012 25 C 7.105358 5.335502 6.583578 4.034644 2.089913 26 C 4.708383 8.689289 12.424110 6.557314 7.722842 27 C 4.970610 8.015420 11.062577 4.887673 6.626393 28 C 6.081071 9.958840 13.526685 7.471872 8.727472 29 C 6.287752 9.374815 12.282862 6.053286 7.770545 30 C 6.763470 10.270557 13.466290 7.258650 8.752128 31 C 8.193881 11.663882 14.730364 8.484807 9.987276 32 H 2.772096 2.336310 6.047747 3.301753 4.109666 33 H 3.316569 3.871644 7.430924 2.586451 2.073617 34 H 3.412136 2.283810 6.344819 3.351883 2.059544 35 H 4.371220 4.959763 6.956338 2.513383 5.186005 36 H 4.780921 3.942148 5.466437 3.089466 5.179008 37 H 3.808051 4.623005 7.074195 3.836099 5.939947 38 H 5.232223 4.594775 6.396429 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330194 3.869901 40 H 6.911904 2.573242 2.606735 5.833754 5.187008 41 H 8.350652 5.187911 2.590514 4.760501 5.457606 42 H 5.866572 3.401099 6.105799 4.884759 2.130107 43 H 2.453444 6.790887 11.092437 6.193319 6.702852 44 H 8.044858 6.337302 7.074834 4.632486 3.131080 45 H 4.439775 8.667337 12.658922 7.060055 7.987533 46 H 4.895008 7.392166 10.139808 3.947894 5.952635 47 H 6.782488 10.818823 14.519684 8.513862 9.642880 48 H 7.109291 9.848852 12.403147 6.198728 8.058463 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.936369 2.250005 0.000000 9 N 7.606619 10.640069 12.606940 0.000000 10 C 3.216687 2.982709 4.496959 10.349902 0.000000 11 C 2.491210 4.462686 5.936511 10.037334 1.559778 12 C 3.547752 2.433841 3.607640 10.364678 1.545770 13 C 4.662619 3.414847 4.395585 11.798547 1.534867 14 C 3.024348 5.387504 7.022752 10.091617 2.551548 15 C 1.293372 4.906007 6.490545 8.862262 2.557185 16 C 5.503371 4.284753 4.648969 12.889429 2.569216 17 C 5.496466 3.706545 4.730311 12.203357 2.549174 18 C 1.379944 5.997655 7.738437 6.860809 4.434170 19 C 6.833883 5.204262 5.194812 14.190379 3.858990 20 C 6.829042 4.725089 5.264773 13.560284 3.840554 21 C 6.024532 2.196521 1.320054 12.195784 3.602620 22 C 2.309579 6.497133 7.942994 7.766670 4.815493 23 C 7.382334 5.362217 5.460634 14.471759 4.324852 24 C 2.457185 6.696884 8.571210 5.386514 5.537196 25 C 6.389274 1.319905 1.353287 11.668242 4.129642 26 C 3.741227 7.889615 9.654187 4.826545 6.828458 27 C 2.830046 6.464183 8.520443 4.829514 5.580098 28 C 4.874757 8.733869 10.565411 3.505535 7.920733 29 C 4.213303 7.466167 9.536883 3.508047 6.869395 30 C 5.067518 8.548010 10.515037 2.591444 7.942333 31 C 6.467559 9.675868 11.647908 1.157166 9.262375 32 H 3.324527 4.974926 6.090345 10.929920 2.141021 33 H 2.927080 2.737093 4.160664 9.380677 2.157689 34 H 4.017211 3.305957 3.916624 11.038431 2.189878 35 H 2.791844 5.289299 7.165931 9.303371 2.824368 36 H 4.060103 5.511325 6.982418 11.051286 2.769472 37 H 3.260333 6.392716 7.981142 10.143926 3.499911 38 H 3.774070 1.948025 4.079966 9.663180 1.941808 39 H 5.275919 3.568210 4.980941 11.509338 2.712315 40 H 7.561088 6.033642 5.737546 15.024127 4.719588 41 H 7.577491 5.307960 5.861076 13.982493 4.712732 42 H 6.367775 3.225841 2.147864 12.796067 4.009188 43 H 3.351606 7.358433 8.687271 7.734499 5.835512 44 H 7.101853 2.100456 2.148729 11.838312 4.965703 45 H 4.101079 8.320014 9.929526 5.628077 7.127241 46 H 2.447081 5.699300 7.841379 5.649220 4.787562 47 H 5.840710 9.693059 11.449678 3.485115 8.903831 48 H 4.842164 7.581327 9.713818 3.489397 7.188390 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155762 3.092112 1.391419 3.839543 4.480426 17 C 3.565003 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427135 5.906568 4.279193 2.219739 19 C 4.431506 4.393605 2.446737 4.857959 5.814650 20 C 4.735192 4.803304 2.435136 4.685999 6.167030 21 C 4.902054 2.535276 3.618925 6.123397 5.429184 22 C 3.916048 4.579151 6.194218 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189351 6.518350 24 C 4.940432 5.536907 7.038973 5.331914 3.584672 25 C 5.646631 3.480458 4.222437 6.573720 6.157776 26 C 6.167122 6.686932 8.335229 6.594929 4.727563 27 C 5.213718 5.756923 7.038790 5.382970 4.116097 28 C 7.355703 7.803462 9.433181 7.669680 5.972979 29 C 6.573780 7.020154 8.305223 6.651780 5.500028 30 C 7.534404 7.952645 9.424002 7.698219 6.299844 31 C 8.913261 9.275560 10.725586 9.009077 7.715559 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833630 4.233314 3.104928 35 H 2.162840 4.171540 3.551870 1.089514 2.740573 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772056 3.757182 39 H 3.754305 3.879387 2.126869 3.632156 4.951608 40 H 5.141134 5.074107 3.422018 5.636632 6.450424 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089143 2.874171 3.928338 6.399864 5.605360 43 H 4.950541 5.459981 7.196486 5.791728 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353205 6.880575 8.607981 6.893731 4.856512 46 H 4.557373 5.139011 6.185360 4.630846 3.704622 47 H 8.295853 8.714920 10.420352 8.640678 6.870248 48 H 7.035106 7.438058 8.547817 6.985678 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736327 4.310499 6.802330 4.494557 4.988330 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900636 7.800654 1.474503 9.251727 9.167432 25 C 4.866892 4.342546 7.253161 5.534451 5.064558 26 C 9.114136 9.158358 2.509402 10.477515 10.520474 27 C 8.087823 7.571490 2.481297 9.393152 8.944844 28 C 10.304479 10.148413 3.777946 11.661776 11.525004 29 C 9.405523 8.737011 3.759523 10.694428 10.101102 30 C 10.439451 9.964186 4.269390 11.764702 11.339267 31 C 11.787765 11.184383 5.703649 13.099172 12.550648 32 H 2.731915 3.837788 4.309580 3.952573 4.797541 33 H 4.128813 4.489837 3.605666 5.458304 5.741872 34 H 2.887871 4.129995 4.747978 4.162402 5.119903 35 H 4.569596 3.850072 4.088661 5.593002 5.005582 36 H 3.391543 3.002031 5.344936 4.173268 3.848723 37 H 4.554641 4.627865 4.298090 5.514633 5.573662 38 H 4.021841 2.914372 4.930286 5.079690 4.232786 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669613 4.803026 7.064686 4.355020 5.361157 43 H 7.567513 8.338517 2.208185 8.902136 9.583407 44 H 5.752689 4.892439 7.967904 6.315099 5.520068 45 H 9.242166 9.552522 2.738802 10.605493 10.886775 46 H 7.318885 6.606592 2.665639 8.581645 7.970611 47 H 11.238942 11.180440 4.653033 12.603905 12.554993 48 H 9.739589 8.814007 4.626657 10.975827 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046475 8.836925 0.000000 24 C 7.780537 2.537805 9.793666 0.000000 25 C 2.088642 7.682492 5.596328 7.929387 0.000000 26 C 8.848213 3.028592 11.093498 1.398904 9.072988 27 C 7.897205 3.766955 9.746092 1.398316 7.685974 28 C 9.869627 4.409652 12.195005 2.419412 9.880162 29 C 9.024050 4.948627 10.978601 2.418901 8.619003 30 C 9.952718 5.211613 12.147114 2.795073 9.676939 31 C 11.175473 6.622376 13.421371 4.229350 10.747289 32 H 4.942148 4.218151 4.817565 5.690650 6.035913 33 H 3.201998 3.834558 6.119973 4.612888 3.872318 34 H 2.647507 4.584999 5.105701 6.003162 4.137294 35 H 6.396333 4.855755 5.746911 4.889897 6.521386 36 H 6.154754 5.777784 4.339027 6.393327 6.578678 37 H 7.004302 4.627607 5.941662 5.361507 7.592479 38 H 3.701547 5.678123 5.130479 5.604616 3.168740 39 H 4.705661 7.289022 3.369156 7.430913 4.301059 40 H 4.995272 8.488576 2.159434 9.961151 6.273254 41 H 5.779857 9.434882 2.139224 9.848311 5.540068 42 H 1.080634 6.926500 5.144364 8.160137 3.147575 43 H 7.610344 1.079206 9.807584 2.942073 8.491250 44 H 3.132766 8.509970 6.183726 8.503905 1.080562 45 H 9.030831 2.733196 11.338003 2.159268 9.483338 46 H 7.265168 4.026329 8.837777 2.141366 6.942104 47 H 10.738974 5.071798 13.186826 3.402283 10.811029 48 H 9.324029 5.888744 11.129047 3.401798 8.685199 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135682 8.073648 7.512902 8.385549 33 H 5.714957 4.877252 6.800947 6.111595 6.975185 34 H 7.044322 6.433066 8.253270 7.736684 8.562653 35 H 6.212246 4.690081 7.152692 5.873129 7.010995 36 H 7.674930 6.365821 8.732591 7.602635 8.704871 37 H 6.501419 5.569688 7.601669 6.818357 7.743713 38 H 6.939718 5.223833 7.781774 6.292938 7.503839 39 H 8.818121 7.022837 9.700398 8.095758 9.382647 40 H 11.127632 10.211742 12.360981 11.540414 12.554155 41 H 11.225879 9.498062 12.158845 10.577503 11.867483 42 H 9.157767 8.441523 10.260390 9.624742 10.476427 43 H 2.919311 4.307849 4.252978 5.307679 5.288933 44 H 9.647206 8.110082 10.342923 8.920620 10.012847 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292633 3.274574 0.000000 34 H 9.925563 2.612027 1.778364 0.000000 35 H 8.257583 3.057096 4.236962 4.729414 0.000000 36 H 9.988267 2.501875 4.715126 4.538870 1.774128 37 H 9.058891 2.479464 4.852995 4.875063 1.772712 38 H 8.669461 4.038252 2.590204 3.468254 3.464098 39 H 10.533635 4.296513 4.529728 4.590442 3.534870 40 H 13.915561 4.479595 6.133072 4.638600 6.465424 41 H 13.016415 5.775435 6.598262 6.122230 5.566824 42 H 11.746183 4.901642 3.585891 2.547582 6.828773 43 H 6.629020 5.152921 4.678664 5.370251 5.910136 44 H 10.984957 6.968269 4.767688 5.189341 7.121370 45 H 4.580975 6.840421 5.934038 7.074793 6.670510 46 H 4.598004 5.564145 4.373605 5.917246 3.842643 47 H 2.671442 8.952582 7.697082 9.098718 8.168285 48 H 2.673004 8.039928 6.590111 8.252907 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136761 4.686486 2.431163 0.000000 40 H 4.982720 6.165451 6.055314 4.945805 0.000000 41 H 4.509616 6.275372 4.785726 2.500557 4.291371 42 H 6.422519 7.178475 4.529590 5.371314 4.634914 43 H 6.812820 5.587288 6.673641 8.349921 9.327423 44 H 7.261956 8.341004 3.693476 4.687895 7.088113 45 H 7.980169 6.702356 7.475589 9.324005 11.166256 46 H 5.540265 4.967501 4.298730 6.001541 9.453438 47 H 9.715414 8.509980 8.816653 10.758857 13.264939 48 H 7.851201 7.238170 6.366008 8.066126 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241044 0.000000 43 H 10.479564 7.592979 0.000000 44 H 5.807354 4.162743 9.320945 0.000000 45 H 11.662265 9.216709 2.261779 10.139992 0.000000 46 H 8.478407 7.876649 4.774547 7.340670 4.286962 47 H 13.210013 11.081655 4.705400 11.281250 2.454514 48 H 10.520689 10.016831 6.327691 8.865439 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417901439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.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 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 3040 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000322 -0.000001394 -0.000000942 2 9 0.000000190 -0.000001128 -0.000000202 3 9 -0.000000038 0.000000400 0.000000026 4 8 -0.000000169 0.000000650 0.000000285 5 7 -0.000000217 -0.000000429 0.000001398 6 7 0.000000129 -0.000000038 -0.000000720 7 7 -0.000000029 0.000000144 0.000001548 8 7 -0.000000213 -0.000000757 0.000002487 9 7 -0.000000155 0.000001331 -0.000000106 10 6 -0.000000026 0.000000014 -0.000000032 11 6 0.000000075 -0.000000183 -0.000000737 12 6 0.000000044 -0.000000660 0.000000583 13 6 0.000000005 0.000000120 0.000000065 14 6 0.000000058 0.000000467 -0.000001280 15 6 0.000000060 -0.000000461 -0.000000716 16 6 0.000000019 -0.000000448 -0.000000218 17 6 -0.000000100 0.000000767 0.000000233 18 6 0.000000136 -0.000000428 -0.000000717 19 6 0.000000114 -0.000000376 -0.000000084 20 6 -0.000000126 0.000000883 0.000000177 21 6 -0.000000070 -0.000000801 0.000001816 22 6 0.000000234 -0.000001206 -0.000000836 23 6 -0.000000088 0.000000292 0.000000002 24 6 0.000000098 -0.000000074 -0.000000550 25 6 -0.000000156 0.000000073 0.000002279 26 6 0.000000101 -0.000000479 -0.000000688 27 6 -0.000000061 0.000000638 -0.000000265 28 6 0.000000084 -0.000000057 -0.000000557 29 6 -0.000000092 0.000001004 -0.000000219 30 6 -0.000000088 0.000000657 -0.000000356 31 6 -0.000000174 0.000000992 -0.000000132 32 1 0.000000178 -0.000000645 -0.000000924 33 1 0.000000053 -0.000000629 0.000000647 34 1 0.000000138 -0.000001141 0.000000405 35 1 -0.000000040 0.000000892 -0.000001087 36 1 0.000000046 0.000000654 -0.000001268 37 1 0.000000125 0.000000297 -0.000001811 38 1 -0.000000150 0.000000679 0.000000799 39 1 -0.000000218 0.000001225 0.000000287 40 1 0.000000132 -0.000000840 -0.000000254 41 1 -0.000000237 0.000001416 0.000000272 42 1 0.000000108 -0.000001426 0.000001475 43 1 0.000000313 -0.000001601 -0.000000950 44 1 -0.000000300 0.000000492 0.000002677 45 1 0.000000218 -0.000000960 -0.000000921 46 1 -0.000000121 0.000000870 -0.000000232 47 1 0.000000106 -0.000000320 -0.000000675 48 1 -0.000000220 0.000001524 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -4.55D-11 DEPred=-7.47D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.29266321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Quartic linear search produced a step of -0.03543. 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 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 0.00000 2.71039 A1 1.55984 0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.88077 0.00000 -0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 -0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 -0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 -0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 -0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 -0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 -0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 -0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 -0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 -0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 -0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 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0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 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 0.000015 0.000004 NO Predicted change in Energy=-5.584488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756047 2.566263 2 9 0 -3.543386 -1.064395 1.751916 3 9 0 -7.013214 -1.084969 -1.384358 4 8 0 -0.862906 0.247620 -1.285224 5 7 0 -2.102870 2.038669 0.692643 6 7 0 1.537951 -1.033561 0.245859 7 7 0 -1.813332 2.731636 -0.432852 8 7 0 -3.461681 3.752062 0.709162 9 7 0 8.616654 1.011315 -1.643874 10 6 0 -1.550182 -0.226181 -0.152430 11 6 0 -0.892476 -1.580425 0.255435 12 6 0 -1.404843 0.801802 0.992791 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804404 -2.536391 -0.938019 15 6 0 0.471522 -1.408341 0.874415 16 6 0 -3.957970 -0.864483 0.476856 17 6 0 -3.518056 -0.274826 -1.772119 18 6 0 2.642585 -0.990283 1.071786 19 6 0 -5.295655 -1.082360 0.208397 20 6 0 -4.853716 -0.481090 -2.094475 21 6 0 -3.089160 2.662011 1.353799 22 6 0 2.397833 -1.348090 2.366196 23 6 0 -5.720260 -0.881229 -1.093550 24 6 0 3.937131 -0.570122 0.504535 25 6 0 -2.655622 3.746364 -0.377862 26 6 0 5.120663 -0.636176 1.247383 27 6 0 3.989603 -0.091606 -0.808308 28 6 0 6.324535 -0.230069 0.700041 29 6 0 5.189458 0.316142 -1.365571 30 6 0 6.364502 0.249909 -0.612539 31 6 0 7.610710 0.671233 -1.184032 32 1 0 -1.541912 -2.019588 1.017013 33 1 0 -0.345657 1.026704 1.126250 34 1 0 -1.811777 0.414551 1.925212 35 1 0 -0.142164 -2.124425 -1.698784 36 1 0 -1.790165 -2.697942 -1.378313 37 1 0 -0.409409 -3.502329 -0.615978 38 1 0 -1.040495 1.204241 -1.362689 39 1 0 -2.815916 0.030290 -2.537549 40 1 0 -5.977902 -1.396755 0.987557 41 1 0 -5.224070 -0.337066 -3.102022 42 1 0 -3.493223 2.294096 2.286077 43 1 0 3.083716 -1.388975 3.198410 44 1 0 -2.683396 4.505148 -1.146686 45 1 0 5.108738 -1.015436 2.262794 46 1 0 3.073009 -0.043906 -1.382748 47 1 0 7.237121 -0.285490 1.282081 48 1 0 5.221899 0.687641 -2.383307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628541 4.258001 6.293799 0.000000 5 N 5.099206 3.581362 6.179201 2.942334 0.000000 6 N 2.557395 5.299919 8.705324 3.122459 4.784746 7 N 5.971782 4.709156 6.520016 2.792881 1.353061 8 N 7.173320 4.928719 6.355555 4.797116 2.186860 9 N 9.348713 12.794786 15.771954 9.517034 11.019210 10 C 3.870982 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087566 6.355929 2.390868 3.841100 12 C 3.691349 2.938083 6.376878 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910165 14 C 3.908883 4.111514 6.391804 2.806187 5.027549 15 C 1.748212 4.124051 7.824825 3.030996 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451992 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223689 9.963737 4.401859 5.642486 19 C 6.516368 2.335213 2.342410 4.863025 4.491013 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972001 3.775039 6.077464 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148940 5.875990 23 C 7.477732 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599895 11.123985 5.187706 6.582005 25 C 7.105364 5.335492 6.583572 4.034643 2.089913 26 C 4.708383 8.689285 12.424108 6.557309 7.722822 27 C 4.970610 8.015422 11.062576 4.887675 6.626399 28 C 6.081072 9.958836 13.526682 7.471866 8.727450 29 C 6.287752 9.374816 12.282861 6.053286 7.770547 30 C 6.763471 10.270555 13.466287 7.258646 8.752117 31 C 8.193881 11.663879 14.730361 8.484802 9.987264 32 H 2.772096 2.336317 6.047747 3.301753 4.109665 33 H 3.316578 3.871643 7.430924 2.586450 2.073617 34 H 3.412139 2.283809 6.344822 3.351883 2.059544 35 H 4.371218 4.959769 6.956340 2.513383 5.186005 36 H 4.780919 3.942156 5.466440 3.089467 5.179009 37 H 3.808045 4.623014 7.074198 3.836100 5.939946 38 H 5.232226 4.594773 6.396431 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330193 3.869905 40 H 6.911907 2.573242 2.606734 5.833754 5.187002 41 H 8.350651 5.187911 2.590514 4.760500 5.457608 42 H 5.866578 3.401074 6.105777 4.884754 2.130107 43 H 2.453444 6.790889 11.092437 6.193322 6.702856 44 H 8.044864 6.337293 7.074830 4.632486 3.131079 45 H 4.439776 8.667332 12.658920 7.060048 7.987504 46 H 4.895009 7.392172 10.139808 3.947902 5.952655 47 H 6.782489 10.818816 14.519681 8.513854 9.642852 48 H 7.109292 9.848854 12.403146 6.198730 8.058473 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936365 2.250005 0.000000 9 N 7.606619 10.640052 12.606930 0.000000 10 C 3.216685 2.982711 4.496954 10.349897 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547746 2.433840 3.607639 10.364667 1.545770 13 C 4.662618 3.414850 4.395575 11.798542 1.534867 14 C 3.024350 5.387507 7.022746 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503371 4.284753 4.648952 12.889425 2.569216 17 C 5.496464 3.706553 4.730303 12.203352 2.549174 18 C 1.379944 5.997650 7.738437 6.860809 4.434168 19 C 6.833883 5.204262 5.194792 14.190375 3.858991 20 C 6.829040 4.725096 5.264762 13.560280 3.840554 21 C 6.024528 2.196521 1.320053 12.195775 3.602615 22 C 2.309579 6.497134 7.942999 7.766671 4.815494 23 C 7.382333 5.362220 5.460617 14.471755 4.324852 24 C 2.457185 6.696874 8.571206 5.386514 5.537193 25 C 6.389270 1.319905 1.353287 11.668226 4.129641 26 C 3.741229 7.889591 9.654168 4.826546 6.828451 27 C 2.830044 6.464187 8.520454 4.829514 5.580099 28 C 4.874759 8.733844 10.565391 3.505536 7.920725 29 C 4.213302 7.466167 9.536891 3.508047 6.869394 30 C 5.067518 8.547995 10.515030 2.591444 7.942329 31 C 6.467559 9.675852 11.647899 1.157166 9.262370 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927074 2.737090 4.160667 9.380664 2.157690 34 H 4.017204 3.305957 3.916624 11.038418 2.189878 35 H 2.791847 5.289302 7.165927 9.303374 2.824368 36 H 4.060105 5.511329 6.982412 11.051289 2.769473 37 H 3.260335 6.392718 7.981137 10.143932 3.499912 38 H 3.774065 1.948027 4.079964 9.663168 1.941808 39 H 5.275917 3.568220 4.980937 11.509332 2.712315 40 H 7.561089 6.033640 5.737524 15.024124 4.719589 41 H 7.577489 5.307969 5.861067 13.982488 4.712732 42 H 6.367770 3.225841 2.147864 12.796061 4.009180 43 H 3.351606 7.358435 8.687280 7.734501 5.835514 44 H 7.101848 2.100456 2.148729 11.838294 4.965702 45 H 4.101082 8.319982 9.929496 5.628077 7.127232 46 H 2.447076 5.699322 7.841406 5.649219 4.787567 47 H 5.840712 9.693026 11.449648 3.485115 8.903822 48 H 4.842161 7.581337 9.713836 3.489397 7.188391 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839547 4.480427 17 C 3.565001 3.642736 1.393762 3.629642 4.919931 18 C 3.675780 4.427131 5.906567 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857964 5.814652 20 C 4.735191 4.803306 2.435136 4.685998 6.167029 21 C 4.902049 2.535276 3.618914 6.123391 5.429183 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189353 6.518351 24 C 4.940433 5.536900 7.038971 5.331917 3.584672 25 C 5.646630 3.480457 4.222434 6.573719 6.157776 26 C 6.167124 6.686915 8.335224 6.594939 4.727564 27 C 5.213716 5.756925 7.038790 5.382964 4.116096 28 C 7.355705 7.803445 9.433175 7.669689 5.972980 29 C 6.573778 7.020153 8.305221 6.651776 5.500027 30 C 7.534404 7.952635 9.423998 7.698222 6.299844 31 C 8.913261 9.275549 10.725582 9.009080 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143344 2.580823 34 H 2.759202 1.088562 2.833632 4.233314 3.104925 35 H 2.162840 4.171540 3.551871 1.089514 2.740573 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772056 3.757181 39 H 3.754302 3.879389 2.126869 3.632151 4.951606 40 H 5.141137 5.074106 3.422019 5.636638 6.450427 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089136 2.874171 3.928323 6.399855 5.605357 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463947 5.020054 7.290913 7.000550 45 H 6.353210 6.880552 8.607975 6.893748 4.856516 46 H 4.557369 5.139025 6.185364 4.630831 3.704619 47 H 8.295856 8.714898 10.420345 8.640691 6.870249 48 H 7.035103 7.438063 8.547818 6.985669 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310491 6.802329 4.494540 4.988320 22 C 6.648287 7.298993 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800652 1.474503 9.251726 9.167430 25 C 4.866884 4.342546 7.253158 5.534442 5.064557 26 C 9.114133 9.158353 2.509402 10.477512 10.520471 27 C 8.087824 7.571489 2.481297 9.393152 8.944843 28 C 10.304475 10.148407 3.777946 11.661773 11.525000 29 C 9.405522 8.737009 3.759524 10.694428 10.101100 30 C 10.439448 9.964182 4.269390 11.764699 11.339264 31 C 11.787762 11.184378 5.703650 13.099169 12.550644 32 H 2.731918 3.837785 4.309580 3.952575 4.797539 33 H 4.128813 4.489837 3.605661 5.458304 5.741873 34 H 2.887872 4.129998 4.747971 4.162404 5.119907 35 H 4.569600 3.850070 4.088663 5.593006 5.005581 36 H 3.391549 3.002030 5.344937 4.173274 3.848723 37 H 4.554646 4.627864 4.298091 5.514639 5.573661 38 H 4.021841 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669589 4.803013 7.064686 4.354994 5.361141 43 H 7.567514 8.338517 2.208185 8.902137 9.583407 44 H 5.752683 4.892440 7.967901 6.315092 5.520068 45 H 9.242161 9.552518 2.738803 10.605490 10.886772 46 H 7.318889 6.606593 2.665639 8.581647 7.970612 47 H 11.238936 11.180433 4.653034 12.603900 12.554988 48 H 9.739590 8.814006 4.626657 10.975827 10.147283 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046460 8.836925 0.000000 24 C 7.780533 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596323 7.929380 0.000000 26 C 8.848195 3.028592 11.093495 1.398904 9.072965 27 C 7.897215 3.766957 9.746092 1.398316 7.685982 28 C 9.869609 4.409652 12.195002 2.419412 9.880138 29 C 9.024056 4.948628 10.978600 2.418901 8.619007 30 C 9.952710 5.211614 12.147112 2.795073 9.676927 31 C 11.175465 6.622377 13.421367 4.229350 10.747275 32 H 4.942143 4.218151 4.817565 5.690650 6.035912 33 H 3.202002 3.834561 6.119974 4.612880 3.872317 34 H 2.647508 4.584996 5.105704 6.003153 4.137294 35 H 6.396329 4.855754 5.746912 4.889900 6.521385 36 H 6.154748 5.777783 4.339030 6.393329 6.578677 37 H 7.004297 4.627604 5.941665 5.361511 7.592478 38 H 3.701545 5.678123 5.130480 5.604610 3.168740 39 H 4.705657 7.289021 3.369156 7.430910 4.301063 40 H 4.995252 8.488578 2.159433 9.961150 6.273243 41 H 5.779848 9.434882 2.139224 9.848308 5.540069 42 H 1.080634 6.926506 5.144343 8.160135 3.147575 43 H 7.610353 1.079206 9.807584 2.942074 8.491256 44 H 3.132766 8.509972 6.183722 8.503898 1.080562 45 H 9.030803 2.733194 11.338000 2.159269 9.483306 46 H 7.265192 4.026331 8.837779 2.141366 6.942130 47 H 10.738947 5.071798 13.186822 3.402283 10.810996 48 H 9.324044 5.888746 11.129046 3.401798 8.685214 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385549 33 H 5.714937 4.877255 6.800926 6.111594 6.975173 34 H 7.044303 6.433066 8.253251 7.736681 8.562641 35 H 6.212257 4.690075 7.152702 5.873125 7.010998 36 H 7.674940 6.365816 8.732600 7.602631 8.704874 37 H 6.501434 5.569679 7.601683 6.818352 7.743718 38 H 6.939703 5.223834 7.781759 6.292936 7.503829 39 H 8.818116 7.022836 9.700393 8.095756 9.382642 40 H 11.127630 10.211744 12.360978 11.540414 12.554153 41 H 11.225876 9.498060 12.158841 10.577500 11.867479 42 H 9.157752 8.441533 10.260375 9.624749 10.476422 43 H 2.919310 4.307852 4.252978 5.307683 5.288935 44 H 9.647182 8.110090 10.342897 8.920624 10.012833 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292620 3.274577 0.000000 34 H 9.925550 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236962 4.729414 0.000000 36 H 9.988270 2.501875 4.715127 4.538871 1.774128 37 H 9.058897 2.479464 4.852995 4.875062 1.772712 38 H 8.669450 4.038252 2.590201 3.468253 3.464098 39 H 10.533630 4.296510 4.529729 4.590444 3.534865 40 H 13.915558 4.479598 6.133072 4.638601 6.465429 41 H 13.016410 5.775432 6.598262 6.122234 5.566821 42 H 11.746177 4.901633 3.585896 2.547582 6.828766 43 H 6.629022 5.152921 4.678670 5.370250 5.910135 44 H 10.984941 6.968268 4.767686 5.189341 7.121370 45 H 4.580975 6.840426 5.934012 7.074768 6.670527 46 H 4.598004 5.564141 4.373621 5.917256 3.842626 47 H 2.671442 8.952585 7.697056 9.098694 8.168298 48 H 2.673004 8.039925 6.590117 8.252909 6.095035 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136757 4.686481 2.431167 0.000000 40 H 4.982727 6.165459 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422507 7.178466 4.529587 5.371306 4.634885 43 H 6.812818 5.587284 6.673643 8.349921 9.327424 44 H 7.261957 8.341004 3.693477 4.687901 7.088104 45 H 7.980184 6.702381 7.475571 9.324000 11.166253 46 H 5.540251 4.967480 4.298743 6.001542 9.453441 47 H 9.715427 8.510001 8.816634 10.758850 13.264935 48 H 7.851192 7.238158 6.366012 8.066125 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479564 7.592989 0.000000 44 H 5.807357 4.162743 9.320951 0.000000 45 H 11.662262 9.216684 2.261774 10.139958 0.000000 46 H 8.478406 7.876670 4.774550 7.340697 4.286962 47 H 13.210008 11.081632 4.705398 11.281214 2.454514 48 H 10.520686 10.016846 6.327695 8.865454 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422063838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000225 -0.000001345 -0.000001048 2 9 0.000000201 -0.000001145 -0.000000281 3 9 -0.000000060 0.000000384 0.000000010 4 8 -0.000000067 0.000000618 0.000000173 5 7 0.000000074 -0.000000560 0.000001313 6 7 0.000000107 -0.000000034 -0.000000584 7 7 -0.000000295 0.000000139 0.000001736 8 7 -0.000000063 -0.000000362 0.000002273 9 7 -0.000000272 0.000001278 -0.000000026 10 6 0.000000038 -0.000000029 0.000000160 11 6 0.000000116 -0.000000160 -0.000000729 12 6 0.000000044 -0.000000603 0.000000620 13 6 0.000000017 0.000000109 -0.000000082 14 6 0.000000055 0.000000426 -0.000001282 15 6 0.000000154 -0.000000521 -0.000000659 16 6 0.000000063 -0.000000522 0.000000072 17 6 -0.000000173 0.000000797 0.000000117 18 6 0.000000110 -0.000000530 -0.000000750 19 6 0.000000030 -0.000000403 -0.000000131 20 6 -0.000000193 0.000000884 0.000000200 21 6 0.000000033 -0.000001015 0.000001636 22 6 0.000000267 -0.000001104 -0.000000871 23 6 0.000000011 0.000000332 -0.000000049 24 6 0.000000033 -0.000000071 -0.000000586 25 6 -0.000000302 0.000000055 0.000002333 26 6 0.000000130 -0.000000435 -0.000000707 27 6 -0.000000097 0.000000654 -0.000000325 28 6 0.000000039 -0.000000177 -0.000000423 29 6 -0.000000288 0.000001017 -0.000000208 30 6 -0.000000134 0.000000614 -0.000000280 31 6 0.000000164 0.000001118 -0.000000340 32 1 0.000000173 -0.000000613 -0.000000930 33 1 -0.000000003 -0.000000646 0.000000632 34 1 0.000000109 -0.000001165 0.000000429 35 1 -0.000000025 0.000000922 -0.000001095 36 1 0.000000002 0.000000656 -0.000001281 37 1 0.000000107 0.000000314 -0.000001818 38 1 -0.000000180 0.000000711 0.000000780 39 1 -0.000000194 0.000001235 0.000000302 40 1 0.000000153 -0.000000858 -0.000000229 41 1 -0.000000226 0.000001419 0.000000285 42 1 0.000000023 -0.000001406 0.000001650 43 1 0.000000331 -0.000001578 -0.000000938 44 1 -0.000000326 0.000000474 0.000002724 45 1 0.000000242 -0.000001041 -0.000000913 46 1 -0.000000087 0.000000952 -0.000000189 47 1 0.000000161 -0.000000397 -0.000000682 48 1 -0.000000225 0.000001610 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002724 RMS 0.000000743 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 0.000000065 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= 4.55D-13 DEPred=-5.58D-12 R=-8.14D-02 Trust test=-8.14D-02 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.05835603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 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-0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.992288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756004 2.566282 2 9 0 -3.543386 -1.064411 1.751914 3 9 0 -7.013208 -1.085008 -1.384366 4 8 0 -0.862906 0.247616 -1.285221 5 7 0 -2.102883 2.038678 0.692627 6 7 0 1.537952 -1.033553 0.245869 7 7 0 -1.813344 2.731631 -0.432876 8 7 0 -3.461678 3.752083 0.709136 9 7 0 8.616661 1.011291 -1.643880 10 6 0 -1.550185 -0.226180 -0.152426 11 6 0 -0.892475 -1.580417 0.255451 12 6 0 -1.404858 0.801813 0.992789 13 6 0 -3.031915 -0.458067 -0.478804 14 6 0 -0.804399 -2.536392 -0.937995 15 6 0 0.471523 -1.408323 0.874429 16 6 0 -3.957969 -0.864500 0.476854 17 6 0 -3.518056 -0.274836 -1.772120 18 6 0 2.642586 -0.990266 1.071794 19 6 0 -5.295652 -1.082388 0.208392 20 6 0 -4.853714 -0.481109 -2.094478 21 6 0 -3.089163 2.662035 1.353782 22 6 0 2.397835 -1.348052 2.366210 23 6 0 -5.720256 -0.881258 -1.093555 24 6 0 3.937133 -0.570115 0.504538 25 6 0 -2.655626 3.746367 -0.377892 26 6 0 5.120683 -0.636275 1.247348 27 6 0 3.989588 -0.091506 -0.808272 28 6 0 6.324556 -0.230175 0.700004 29 6 0 5.189444 0.316236 -1.365536 30 6 0 6.364506 0.249901 -0.612541 31 6 0 7.610716 0.671217 -1.184037 32 1 0 -1.541908 -2.019576 1.017033 33 1 0 -0.345673 1.026716 1.126256 34 1 0 -1.811800 0.414566 1.925208 35 1 0 -0.142159 -2.124431 -1.698763 36 1 0 -1.790159 -2.697949 -1.378288 37 1 0 -0.409402 -3.502327 -0.615946 38 1 0 -1.040499 1.204236 -1.362695 39 1 0 -2.815917 0.030286 -2.537548 40 1 0 -5.977897 -1.396791 0.987551 41 1 0 -5.224068 -0.337086 -3.102025 42 1 0 -3.493225 2.294134 2.286066 43 1 0 3.083716 -1.388917 3.198425 44 1 0 -2.683397 4.505144 -1.146723 45 1 0 5.108769 -1.015620 2.262728 46 1 0 3.072981 -0.043729 -1.382685 47 1 0 7.237157 -0.285679 1.282014 48 1 0 5.221872 0.687810 -2.383246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628535 4.258001 6.293801 0.000000 5 N 5.099201 3.581382 6.179208 2.942334 0.000000 6 N 2.557396 5.299917 8.705323 3.122458 4.784754 7 N 5.971774 4.709171 6.520020 2.792876 1.353061 8 N 7.173313 4.928760 6.355594 4.797121 2.186860 9 N 9.348711 12.794792 15.771958 9.517040 11.019230 10 C 3.870979 2.881318 5.665676 1.407145 2.479752 11 C 2.835719 3.087555 6.355927 2.390868 3.841101 12 C 3.691344 2.938088 6.376876 2.406278 1.451610 13 C 5.019698 2.367564 4.130835 2.419276 2.910169 14 C 3.908887 4.111495 6.391797 2.806188 5.027550 15 C 1.748212 4.124045 7.824825 3.030994 4.306092 16 C 5.219903 1.355589 3.584307 3.731102 3.452006 17 C 6.257885 3.611494 3.608715 2.749517 3.664701 18 C 2.536378 6.223690 9.963737 4.401857 5.642495 19 C 6.516367 2.335213 2.342410 4.863026 4.491026 20 C 7.393018 4.105111 2.352099 4.136724 4.656646 21 C 5.971997 3.775079 6.077493 4.213072 1.341063 22 C 1.717333 5.979625 10.134285 5.148935 5.875991 23 C 7.477733 3.587340 1.340824 4.990485 4.980147 24 C 3.983454 7.599898 11.123985 5.187707 6.582019 25 C 7.105356 5.335520 6.583594 4.034644 2.089914 26 C 4.708382 8.689302 12.424113 6.557325 7.722887 27 C 4.970608 8.015410 11.062570 4.887657 6.626355 28 C 6.081070 9.958852 13.526688 7.471882 8.727512 29 C 6.287750 9.374807 12.282857 6.053272 7.770513 30 C 6.763469 10.270559 13.466289 7.258649 8.752135 31 C 8.193879 11.663884 14.730364 8.484807 9.987283 32 H 2.772096 2.336302 6.047748 3.301753 4.109666 33 H 3.316563 3.871644 7.430924 2.586455 2.073617 34 H 3.412143 2.283811 6.344813 3.351884 2.059544 35 H 4.371220 4.959754 6.956332 2.513384 5.186006 36 H 4.780922 3.942134 5.466430 3.089468 5.179008 37 H 3.808052 4.622992 7.074189 3.836100 5.939947 38 H 5.232219 4.594779 6.396434 0.976045 2.459532 39 H 6.472755 4.486319 4.493435 2.330194 3.869894 40 H 6.911905 2.573242 2.606735 5.833755 5.187018 41 H 8.350655 5.187911 2.590514 4.760503 5.457604 42 H 5.866578 3.401126 6.105813 4.884762 2.130107 43 H 2.453445 6.790890 11.092440 6.193315 6.702853 44 H 8.044854 6.337319 7.074853 4.632485 3.131080 45 H 4.439774 8.667358 12.658927 7.060072 7.987607 46 H 4.895007 7.392145 10.139797 3.947859 5.952555 47 H 6.782488 10.818841 14.519690 8.513878 9.642943 48 H 7.109289 9.848836 12.403138 6.198706 8.058404 6 7 8 9 10 6 N 0.000000 7 N 5.086108 0.000000 8 N 6.936370 2.250004 0.000000 9 N 7.606620 10.640072 12.606939 0.000000 10 C 3.216688 2.982709 4.496963 10.349905 0.000000 11 C 2.491210 4.462685 5.936514 10.037334 1.559778 12 C 3.547758 2.433841 3.607640 10.364688 1.545770 13 C 4.662619 3.414849 4.395596 11.798549 1.534867 14 C 3.024346 5.387503 7.022756 10.091616 2.551548 15 C 1.293372 4.906005 6.490546 8.862263 2.557185 16 C 5.503370 4.284762 4.648989 12.889431 2.569216 17 C 5.496467 3.706543 4.730316 12.203358 2.549174 18 C 1.379943 5.997655 7.738440 6.860809 4.434171 19 C 6.833881 5.204271 5.194836 14.190380 3.858990 20 C 6.829041 4.725089 5.264783 13.560284 3.840554 21 C 6.024536 2.196521 1.320054 12.195789 3.602624 22 C 2.309579 6.497132 7.942995 7.766668 4.815494 23 C 7.382333 5.362222 5.460652 14.471759 4.324852 24 C 2.457184 6.696885 8.571212 5.386514 5.537198 25 C 6.389272 1.319905 1.353287 11.668240 4.129644 26 C 3.741223 7.889657 9.654237 4.826546 6.828472 27 C 2.830050 6.464136 8.520392 4.829514 5.580086 28 C 4.874755 8.733907 10.565456 3.505536 7.920745 29 C 4.213306 7.466126 9.536836 3.508047 6.869385 30 C 5.067518 8.548012 10.515037 2.591444 7.942336 31 C 6.467560 9.675870 11.647908 1.157166 9.262378 32 H 3.324526 4.974925 6.090351 10.929920 2.141021 33 H 2.927086 2.737095 4.160662 9.380690 2.157690 34 H 4.017221 3.305957 3.916625 11.038446 2.189877 35 H 2.791842 5.289298 7.165934 9.303371 2.824368 36 H 4.060102 5.511324 6.982424 11.051286 2.769471 37 H 3.260331 6.392715 7.981147 10.143926 3.499911 38 H 3.774067 1.948022 4.079966 9.663179 1.941808 39 H 5.275920 3.568201 4.980937 11.509338 2.712316 40 H 7.561086 6.033654 5.737576 15.024128 4.719588 41 H 7.577491 5.307958 5.861082 13.982493 4.712733 42 H 6.367782 3.225841 2.147864 12.796074 4.009193 43 H 3.351606 7.358429 8.687269 7.734494 5.835512 44 H 7.101849 2.100456 2.148729 11.838306 4.965704 45 H 4.101070 8.320086 9.929613 5.628079 7.127261 46 H 2.447090 5.699205 7.841281 5.649220 4.787535 47 H 5.840706 9.693120 11.449751 3.485115 8.903849 48 H 4.842169 7.581254 9.713735 3.489398 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080928 0.000000 15 C 1.507727 2.901639 3.874055 2.487047 0.000000 16 C 3.155759 3.092113 1.391419 3.839534 4.480425 17 C 3.565005 3.642732 1.393762 3.629646 4.919934 18 C 3.675779 4.427143 5.906569 4.279190 2.219739 19 C 4.431503 4.393606 2.446737 4.857951 5.814649 20 C 4.735194 4.803302 2.435135 4.685999 6.167032 21 C 4.902058 2.535277 3.618934 6.123400 5.429187 22 C 3.916048 4.579156 6.194220 4.752287 2.437154 23 C 5.061237 5.080179 2.790016 5.189346 6.518350 24 C 4.940432 5.536916 7.038974 5.331912 3.584671 25 C 5.646632 3.480458 4.222445 6.573722 6.157775 26 C 6.167117 6.686971 8.335239 6.594905 4.727559 27 C 5.213722 5.756899 7.038780 5.382993 4.116099 28 C 7.355699 7.803497 9.433190 7.669660 5.972977 29 C 6.573784 7.020135 8.305215 6.651800 5.500030 30 C 7.534404 7.952654 9.424003 7.698218 6.299844 31 C 8.913261 9.275570 10.725587 9.009076 7.715559 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143345 2.580822 34 H 2.759204 1.088562 2.833627 4.233314 3.104935 35 H 2.162840 4.171542 3.551867 1.089514 2.740572 36 H 2.173435 4.244855 2.714425 1.091641 3.442830 37 H 2.164816 4.701550 4.020435 1.092139 2.717002 38 H 3.224066 2.417230 2.740484 3.772057 3.757179 39 H 3.754309 3.879383 2.126868 3.632163 4.951610 40 H 5.141129 5.074108 3.422018 5.636621 6.450422 41 H 5.619717 5.714102 3.420740 5.390124 7.028477 42 H 5.089150 2.874172 3.928348 6.399870 5.605366 43 H 4.950542 5.459984 7.196488 5.791729 3.496411 44 H 6.496734 4.463949 5.020064 7.290914 7.000547 45 H 6.353195 6.880635 8.607996 6.893688 4.856505 46 H 4.557383 5.138955 6.185340 4.630896 3.704627 47 H 8.295847 8.714970 10.420366 8.640647 6.870244 48 H 7.035113 7.438021 8.547803 6.985713 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736345 4.310501 6.802336 4.494576 4.988335 22 C 6.648287 7.298995 1.365074 7.994779 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900637 7.800654 1.474503 9.251727 9.167431 25 C 4.866907 4.342549 7.253160 5.534469 5.064564 26 C 9.114146 9.158364 2.509401 10.477523 10.520478 27 C 8.087814 7.571482 2.481297 9.393143 8.944837 28 C 10.304488 10.148419 3.777945 11.661783 11.525008 29 C 9.405515 8.737004 3.759523 10.694421 10.101096 30 C 10.439452 9.964186 4.269389 11.764702 11.339267 31 C 11.787767 11.184383 5.703649 13.099173 12.550648 32 H 2.731912 3.837792 4.309579 3.952571 4.797545 33 H 4.128813 4.489837 3.605673 5.458304 5.741872 34 H 2.887867 4.129990 4.747992 4.162398 5.119897 35 H 4.569589 3.850073 4.088658 5.592994 5.005581 36 H 3.391532 3.002034 5.344934 4.173257 3.848724 37 H 4.554631 4.627868 4.298087 5.514624 5.573663 38 H 4.021845 2.914373 4.930283 5.079694 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669632 4.803030 7.064695 4.355040 5.361163 43 H 7.567516 8.338519 2.208184 8.902139 9.583409 44 H 5.752705 4.892441 7.967901 6.315119 5.520075 45 H 9.242181 9.552532 2.738800 10.605505 10.886781 46 H 7.318866 6.606575 2.665640 8.581629 7.970599 47 H 11.238957 11.180449 4.653033 12.603916 12.555001 48 H 9.739575 8.813995 4.626657 10.975815 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046487 8.836927 0.000000 24 C 7.780543 2.537804 9.793666 0.000000 25 C 2.088642 7.682491 5.596342 7.929387 0.000000 26 C 8.848263 3.028594 11.093503 1.398904 9.073033 27 C 7.897163 3.766952 9.746085 1.398316 7.685920 28 C 9.869671 4.409652 12.195010 2.419412 9.880203 29 C 9.024013 4.948623 10.978594 2.418900 8.618954 30 C 9.952722 5.211611 12.147114 2.795072 9.676937 31 C 11.175477 6.622373 13.421370 4.229350 10.747287 32 H 4.942153 4.218151 4.817566 5.690649 6.035916 33 H 3.201995 3.834559 6.119973 4.612899 3.872318 34 H 2.647508 4.585011 5.105695 6.003177 4.137295 35 H 6.396336 4.855754 5.746905 4.889894 6.521387 36 H 6.154758 5.777784 4.339021 6.393324 6.578681 37 H 7.004306 4.627606 5.941656 5.361504 7.592480 38 H 3.701547 5.678119 5.130483 5.604614 3.168738 39 H 4.705657 7.289023 3.369156 7.430912 4.301053 40 H 4.995295 8.488578 2.159434 9.961151 6.273276 41 H 5.779858 9.434885 2.139224 9.848310 5.540071 42 H 1.080634 6.926509 5.144378 8.160147 3.147575 43 H 7.610346 1.079206 9.807586 2.942071 8.491245 44 H 3.132766 8.509966 6.183742 8.503902 1.080562 45 H 9.030914 2.733200 11.338010 2.159268 9.483418 46 H 7.265083 4.026325 8.837764 2.141366 6.942001 47 H 10.739043 5.071800 13.186834 3.402283 10.811098 48 H 9.323961 5.888740 11.129036 3.401798 8.685113 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808574 6.135686 8.073644 7.512906 8.385548 33 H 5.715002 4.877224 6.800987 6.111574 6.975196 34 H 7.044365 6.433050 8.253309 7.736672 8.562667 35 H 6.212221 4.690106 7.152671 5.873150 7.010993 36 H 7.674908 6.365842 8.732572 7.602654 8.704870 37 H 6.501381 5.569723 7.601638 6.818387 7.743711 38 H 6.939738 5.223802 7.781792 6.292912 7.503838 39 H 8.818127 7.022829 9.700404 8.095751 9.382646 40 H 11.127639 10.211734 12.360988 11.540407 12.554155 41 H 11.225882 9.498056 12.158847 10.577498 11.867482 42 H 9.157819 8.441487 10.260436 9.624709 10.476434 43 H 2.919315 4.307842 4.252979 5.307672 5.288928 44 H 9.647250 8.110023 10.342962 8.920564 10.012842 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865889 2.146925 3.393151 47 H 2.145596 3.867002 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292645 3.274569 0.000000 34 H 9.925577 2.612025 1.778364 0.000000 35 H 8.257582 3.057096 4.236966 4.729416 0.000000 36 H 9.988267 2.501875 4.715126 4.538866 1.774128 37 H 9.058890 2.479463 4.852995 4.875063 1.772712 38 H 8.669460 4.038252 2.590207 3.468254 3.464099 39 H 10.533635 4.296519 4.529728 4.590437 3.534876 40 H 13.915562 4.479590 6.133072 4.638597 6.465414 41 H 13.016414 5.775440 6.598262 6.122224 5.566825 42 H 11.746190 4.901651 3.585887 2.547584 6.828779 43 H 6.629015 5.152922 4.678662 5.370262 5.910136 44 H 10.984951 6.968271 4.767688 5.189342 7.121369 45 H 4.580977 6.840409 5.934108 7.074859 6.670466 46 H 4.598005 5.564154 4.373538 5.917202 3.842701 47 H 2.671442 8.952575 7.697139 9.098772 8.168252 48 H 2.673004 8.039935 6.590070 8.252877 6.095084 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136771 4.686493 2.431162 0.000000 40 H 4.982706 6.165438 6.055320 4.945805 0.000000 41 H 4.509620 6.275376 4.785729 2.500558 4.291371 42 H 6.422524 7.178481 4.529591 5.371313 4.634939 43 H 6.812821 5.587290 6.673635 8.349922 9.327426 44 H 7.261959 8.341005 3.693474 4.687889 7.088137 45 H 7.980128 6.702290 7.475623 9.324013 11.166268 46 H 5.540310 4.967573 4.298666 6.001525 9.453422 47 H 9.715384 8.509932 8.816684 10.758865 13.264951 48 H 7.851235 7.238222 6.365965 8.066114 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241047 0.000000 43 H 10.479566 7.592985 0.000000 44 H 5.807358 4.162743 9.320937 0.000000 45 H 11.662268 9.216795 2.261795 10.140071 0.000000 46 H 8.478397 7.876573 4.774538 7.340560 4.286961 47 H 13.210018 11.081726 4.705404 11.281318 2.454516 48 H 10.520681 10.016769 6.327682 8.865343 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8413734119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3217 2900. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001409 -0.000000891 2 9 0.000000160 -0.000001124 -0.000000208 3 9 0.000000057 0.000000424 0.000000059 4 8 -0.000000259 0.000000714 0.000000427 5 7 0.000000007 -0.000000572 0.000001152 6 7 -0.000000000 -0.000000129 -0.000000726 7 7 -0.000000081 0.000000158 0.000001687 8 7 -0.000000285 -0.000000744 0.000002364 9 7 -0.000000087 0.000001391 -0.000000150 10 6 -0.000000001 0.000000102 -0.000000174 11 6 0.000000118 -0.000000251 -0.000000686 12 6 0.000000004 -0.000000613 0.000000595 13 6 0.000000060 0.000000152 0.000000185 14 6 0.000000068 0.000000514 -0.000001200 15 6 -0.000000012 -0.000000397 -0.000000905 16 6 -0.000000005 -0.000000419 -0.000000249 17 6 -0.000000099 0.000000746 0.000000224 18 6 0.000000204 -0.000000339 -0.000000597 19 6 0.000000172 -0.000000357 -0.000000070 20 6 -0.000000074 0.000000875 0.000000183 21 6 -0.000000160 -0.000000600 0.000001933 22 6 0.000000234 -0.000001272 -0.000000895 23 6 -0.000000270 0.000000256 -0.000000057 24 6 0.000000043 -0.000000113 -0.000000591 25 6 -0.000000123 0.000000054 0.000002278 26 6 0.000000074 -0.000000488 -0.000000694 27 6 -0.000000003 0.000000603 -0.000000188 28 6 0.000000216 0.000000050 -0.000000752 29 6 0.000000016 0.000001003 -0.000000212 30 6 -0.000000104 0.000000654 -0.000000302 31 6 -0.000000341 0.000000883 -0.000000014 32 1 0.000000157 -0.000000666 -0.000000943 33 1 0.000000082 -0.000000651 0.000000640 34 1 0.000000164 -0.000001106 0.000000381 35 1 -0.000000025 0.000000882 -0.000001112 36 1 0.000000051 0.000000640 -0.000001279 37 1 0.000000146 0.000000294 -0.000001830 38 1 -0.000000194 0.000000588 0.000000813 39 1 -0.000000221 0.000001232 0.000000260 40 1 0.000000109 -0.000000822 -0.000000265 41 1 -0.000000226 0.000001416 0.000000289 42 1 0.000000112 -0.000001536 0.000001537 43 1 0.000000290 -0.000001616 -0.000000943 44 1 -0.000000294 0.000000455 0.000002718 45 1 0.000000212 -0.000000938 -0.000000909 46 1 -0.000000159 0.000000860 -0.000000236 47 1 0.000000051 -0.000000296 -0.000000712 48 1 -0.000000200 0.000001513 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000063 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= -4.18D-11 DEPred=-5.99D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.85787983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59623 0.40377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 -0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 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1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 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0.00000 2.10744 A73 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 -0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 -0.00000 0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 -0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 -0.00000 0.00000 3.13133 D5 -2.80331 0.00000 -0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 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0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00000 0.00000 1.13937 D44 -0.96245 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94853 0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03428 0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14709 0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08593 0.00000 0.00000 0.00000 0.00001 -3.08592 D49 0.06222 0.00000 0.00000 0.00000 0.00001 0.06223 D50 1.13955 0.00000 0.00000 0.00000 0.00001 1.13955 D51 -1.99549 0.00000 0.00000 0.00000 0.00001 -1.99548 D52 -0.97791 0.00000 0.00000 0.00000 0.00001 -0.97790 D53 2.17024 0.00000 0.00000 0.00000 0.00001 2.17025 D54 1.12322 -0.00000 -0.00000 -0.00000 -0.00000 1.12322 D55 -0.97877 -0.00000 -0.00000 -0.00000 -0.00000 -0.97877 D56 -3.06949 -0.00000 -0.00000 -0.00000 -0.00000 -3.06949 D57 -1.07202 0.00000 -0.00000 -0.00000 -0.00000 -1.07202 D58 3.10918 0.00000 -0.00000 -0.00000 -0.00000 3.10918 D59 1.01846 0.00000 -0.00000 -0.00000 -0.00000 1.01846 D60 -3.11947 0.00000 -0.00000 -0.00000 -0.00000 -3.11947 D61 1.06173 0.00000 -0.00000 -0.00000 -0.00000 1.06173 D62 -1.02899 0.00000 -0.00000 -0.00000 -0.00000 -1.02899 D63 1.94738 -0.00000 0.00000 0.00001 0.00001 1.94739 D64 -1.22155 0.00000 0.00000 0.00000 0.00001 -1.22155 D65 -2.15749 0.00000 0.00000 0.00001 0.00001 -2.15748 D66 0.95676 0.00000 0.00000 0.00000 0.00001 0.95677 D67 -0.09109 -0.00000 0.00000 0.00001 0.00001 -0.09108 D68 3.02316 0.00000 0.00000 0.00000 0.00001 3.02317 D69 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D71 3.13705 0.00000 -0.00000 0.00000 -0.00000 3.13705 D72 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00408 D73 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D74 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00589 D75 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D76 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13306 -0.00000 -0.00000 0.00000 -0.00000 -3.13306 D87 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D88 0.00240 -0.00000 -0.00000 0.00000 -0.00000 0.00240 D89 -3.02412 -0.00000 -0.00004 0.00000 -0.00004 -3.02416 D90 0.11836 -0.00000 -0.00004 0.00000 -0.00004 0.11832 D91 0.12383 -0.00000 -0.00004 0.00000 -0.00004 0.12379 D92 -3.01687 -0.00000 -0.00004 0.00000 -0.00004 -3.01691 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 0.00000 0.00000 -3.13509 D102 0.01480 0.00000 -0.00000 0.00000 -0.00000 0.01479 D103 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 -0.00000 0.00000 -0.00000 -3.12768 D105 3.13608 -0.00000 0.00000 -0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D108 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 -0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.356025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756032 2.566274 2 9 0 -3.543387 -1.064395 1.751918 3 9 0 -7.013212 -1.084985 -1.384359 4 8 0 -0.862906 0.247612 -1.285224 5 7 0 -2.102872 2.038674 0.692630 6 7 0 1.537950 -1.033558 0.245866 7 7 0 -1.813332 2.731632 -0.432870 8 7 0 -3.461677 3.752072 0.709138 9 7 0 8.616653 1.011317 -1.643874 10 6 0 -1.550183 -0.226183 -0.152428 11 6 0 -0.892476 -1.580423 0.255446 12 6 0 -1.404848 0.801808 0.992788 13 6 0 -3.031914 -0.458063 -0.478803 14 6 0 -0.804404 -2.536396 -0.938002 15 6 0 0.471522 -1.408334 0.874424 16 6 0 -3.957970 -0.864487 0.476858 17 6 0 -3.518055 -0.274835 -1.772119 18 6 0 2.642585 -0.990277 1.071791 19 6 0 -5.295655 -1.082368 0.208397 20 6 0 -4.853714 -0.481102 -2.094475 21 6 0 -3.089159 2.662024 1.353782 22 6 0 2.397835 -1.348077 2.366203 23 6 0 -5.720259 -0.881242 -1.093550 24 6 0 3.937131 -0.570119 0.504537 25 6 0 -2.655618 3.746363 -0.377887 26 6 0 5.120675 -0.636242 1.247360 27 6 0 3.989590 -0.091538 -0.808283 28 6 0 6.324546 -0.230134 0.700018 29 6 0 5.189445 0.316211 -1.365546 30 6 0 6.364501 0.249912 -0.612538 31 6 0 7.610709 0.671236 -1.184032 32 1 0 -1.541911 -2.019582 1.017026 33 1 0 -0.345662 1.026709 1.126250 34 1 0 -1.811786 0.414561 1.925208 35 1 0 -0.142163 -2.124435 -1.698770 36 1 0 -1.790164 -2.697951 -1.378295 37 1 0 -0.409409 -3.502333 -0.615955 38 1 0 -1.040493 1.204233 -1.362695 39 1 0 -2.815915 0.030281 -2.537548 40 1 0 -5.977901 -1.396763 0.987558 41 1 0 -5.224068 -0.337081 -3.102023 42 1 0 -3.493224 2.294117 2.286062 43 1 0 3.083718 -1.388952 3.198417 44 1 0 -2.683389 4.505142 -1.146715 45 1 0 5.108758 -1.015559 2.262750 46 1 0 3.072987 -0.043789 -1.382704 47 1 0 7.237142 -0.285608 1.282038 48 1 0 5.221876 0.687762 -2.383264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729060 4.677216 0.000000 4 O 4.628540 4.258001 6.293799 0.000000 5 N 5.099209 3.581370 6.179204 2.942333 0.000000 6 N 2.557395 5.299918 8.705323 3.122458 4.784746 7 N 5.971782 4.709162 6.520019 2.792879 1.353061 8 N 7.173323 4.928734 6.355569 4.797117 2.186860 9 N 9.348712 12.794786 15.771953 9.517032 11.019207 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691352 2.938085 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111507 6.391801 2.806188 5.027549 15 C 1.748212 4.124050 7.824825 3.030995 4.306091 16 C 5.219907 1.355589 3.584307 3.731101 3.451997 17 C 6.257885 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223690 9.963737 4.401858 5.642488 19 C 6.516370 2.335213 2.342410 4.863025 4.491018 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972005 3.775054 6.077473 4.213068 1.341063 22 C 1.717333 5.979627 10.134286 5.148939 5.875993 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599896 11.123984 5.187705 6.582007 25 C 7.105365 5.335503 6.583581 4.034642 2.089913 26 C 4.708383 8.689296 12.424111 6.557318 7.722858 27 C 4.970608 8.015412 11.062570 4.887659 6.626360 28 C 6.081071 9.958845 13.526684 7.471873 8.727481 29 C 6.287751 9.374807 12.282855 6.053272 7.770512 30 C 6.763469 10.270555 13.466286 7.258644 8.752116 31 C 8.193880 11.663879 14.730360 8.484800 9.987262 32 H 2.772096 2.336312 6.047748 3.301753 4.109665 33 H 3.316576 3.871644 7.430924 2.586453 2.073617 34 H 3.412146 2.283809 6.344818 3.351883 2.059544 35 H 4.371217 4.959764 6.956337 2.513384 5.186005 36 H 4.780919 3.942148 5.466436 3.089468 5.179008 37 H 3.808044 4.623006 7.074195 3.836100 5.939946 38 H 5.232225 4.594776 6.396433 0.976045 2.459532 39 H 6.472755 4.486319 4.493435 2.330192 3.869900 40 H 6.911909 2.573242 2.606734 5.833754 5.187008 41 H 8.350654 5.187911 2.590514 4.760500 5.457606 42 H 5.866585 3.401092 6.105787 4.884756 2.130107 43 H 2.453445 6.790892 11.092440 6.193320 6.702858 44 H 8.044864 6.337304 7.074840 4.632484 3.131079 45 H 4.439775 8.667350 12.658925 7.060063 7.987567 46 H 4.895007 7.392152 10.139798 3.947869 5.952578 47 H 6.782489 10.818831 14.519686 8.513867 9.642902 48 H 7.109290 9.848839 12.403137 6.198709 8.058413 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606620 10.640046 12.606920 0.000000 10 C 3.216684 2.982710 4.496957 10.349896 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547748 2.433840 3.607640 10.364668 1.545770 13 C 4.662617 3.414851 4.395581 11.798541 1.534867 14 C 3.024349 5.387506 7.022749 10.091622 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503370 4.284758 4.648965 12.889425 2.569216 17 C 5.496464 3.706550 4.730306 12.203351 2.549174 18 C 1.379944 5.997650 7.738437 6.860809 4.434169 19 C 6.833882 5.204267 5.194808 14.190374 3.858991 20 C 6.829039 4.725095 5.264768 13.560278 3.840554 21 C 6.024529 2.196521 1.320054 12.195770 3.602618 22 C 2.309579 6.497135 7.943001 7.766669 4.815495 23 C 7.382332 5.362223 5.460629 14.471754 4.324852 24 C 2.457185 6.696873 8.571205 5.386514 5.537193 25 C 6.389267 1.319905 1.353287 11.668217 4.129642 26 C 3.741225 7.889625 9.654209 4.826546 6.828462 27 C 2.830048 6.464141 8.520404 4.829514 5.580086 28 C 4.874756 8.733874 10.565426 3.505536 7.920735 29 C 4.213305 7.466125 9.536842 3.508047 6.869383 30 C 5.067518 8.547991 10.515023 2.591444 7.942328 31 C 6.467560 9.675847 11.647891 1.157166 9.262370 32 H 3.324527 4.974927 6.090344 10.929921 2.141021 33 H 2.927076 2.737091 4.160665 9.380667 2.157690 34 H 4.017209 3.305957 3.916624 11.038423 2.189877 35 H 2.791846 5.289300 7.165928 9.303376 2.824368 36 H 4.060104 5.511328 6.982416 11.051291 2.769473 37 H 3.260336 6.392717 7.981140 10.143936 3.499911 38 H 3.774063 1.948025 4.079963 9.663164 1.941808 39 H 5.275916 3.568213 4.980935 11.509331 2.712315 40 H 7.561088 6.033647 5.737544 15.024124 4.719589 41 H 7.577488 5.307966 5.861070 13.982486 4.712732 42 H 6.367773 3.225841 2.147864 12.796057 4.009184 43 H 3.351606 7.358434 8.687280 7.734497 5.835515 44 H 7.101844 2.100456 2.148729 11.838282 4.965703 45 H 4.101075 8.320044 9.929571 5.628078 7.127250 46 H 2.447084 5.699233 7.841314 5.649220 4.787541 47 H 5.840708 9.693076 11.449708 3.485115 8.903836 48 H 4.842166 7.581265 9.713755 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092112 1.391419 3.839543 4.480427 17 C 3.565003 3.642734 1.393762 3.629644 4.919932 18 C 3.675779 4.427135 5.906567 4.279192 2.219739 19 C 4.431507 4.393605 2.446737 4.857959 5.814651 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902052 2.535276 3.618920 6.123394 5.429185 22 C 3.916048 4.579156 6.194220 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189351 6.518351 24 C 4.940432 5.536904 7.038970 5.331915 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157775 26 C 6.167119 6.686945 8.335232 6.594919 4.727561 27 C 5.213720 5.756898 7.038780 5.382986 4.116098 28 C 7.355701 7.803470 9.433182 7.669673 5.972978 29 C 6.573781 7.020131 8.305213 6.651795 5.500029 30 C 7.534404 7.952637 9.423997 7.698223 6.299844 31 C 8.913261 9.275551 10.725581 9.009082 7.715559 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833629 4.233314 3.104930 35 H 2.162840 4.171541 3.551870 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772057 3.757180 39 H 3.754305 3.879386 2.126868 3.632156 4.951607 40 H 5.141135 5.074107 3.422019 5.636632 6.450426 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089141 2.874171 3.928330 6.399860 5.605361 43 H 4.950541 5.459986 7.196489 5.791725 3.496411 44 H 6.496733 4.463948 5.020058 7.290913 7.000548 45 H 6.353201 6.880602 8.607988 6.893711 4.856509 46 H 4.557377 5.138969 6.185344 4.630876 3.704624 47 H 8.295851 8.714937 10.420356 8.640665 6.870246 48 H 7.035109 7.438023 8.547803 6.985701 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736322 4.310492 6.802332 4.494552 4.988324 22 C 6.648289 7.298994 1.365074 7.994780 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800651 1.474503 9.251726 9.167429 25 C 4.866893 4.342547 7.253157 5.534453 5.064560 26 C 9.114141 9.158358 2.509401 10.477519 10.520474 27 C 8.087815 7.571481 2.481297 9.393144 8.944836 28 C 10.304482 10.148412 3.777945 11.661778 11.525003 29 C 9.405514 8.737001 3.759523 10.694421 10.101094 30 C 10.439447 9.964181 4.269390 11.764698 11.339262 31 C 11.787761 11.184377 5.703649 13.099168 12.550643 32 H 2.731916 3.837788 4.309580 3.952574 4.797541 33 H 4.128813 4.489837 3.605665 5.458305 5.741873 34 H 2.887870 4.129994 4.747980 4.162401 5.119902 35 H 4.569596 3.850071 4.088661 5.593001 5.005581 36 H 3.391543 3.002032 5.344936 4.173268 3.848723 37 H 4.554641 4.627866 4.298090 5.514634 5.573662 38 H 4.021843 2.914375 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669603 4.803016 7.064691 4.355008 5.361146 43 H 7.567517 8.338519 2.208184 8.902140 9.583409 44 H 5.752692 4.892441 7.967899 6.315104 5.520072 45 H 9.242174 9.552526 2.738801 10.605500 10.886777 46 H 7.318871 6.606578 2.665639 8.581633 7.970600 47 H 11.238948 11.180441 4.653033 12.603909 12.554994 48 H 9.739576 8.813994 4.626657 10.975815 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046469 8.836927 0.000000 24 C 7.780534 2.537804 9.793664 0.000000 25 C 2.088642 7.682496 5.596331 7.929378 0.000000 26 C 8.848235 3.028593 11.093499 1.398904 9.073003 27 C 7.897172 3.766953 9.746085 1.398316 7.685930 28 C 9.869642 4.409652 12.195005 2.419412 9.880170 29 C 9.024016 4.948625 10.978593 2.418901 8.618958 30 C 9.952707 5.211612 12.147110 2.795073 9.676920 31 C 11.175460 6.622375 13.421366 4.229350 10.747267 32 H 4.942146 4.218151 4.817566 5.690650 6.035913 33 H 3.202000 3.834563 6.119974 4.612884 3.872317 34 H 2.647508 4.585006 5.105700 6.003161 4.137294 35 H 6.396331 4.855752 5.746910 4.889898 6.521385 36 H 6.154751 5.777782 4.339027 6.393328 6.578679 37 H 7.004300 4.627603 5.941662 5.361510 7.592478 38 H 3.701544 5.678122 5.130482 5.604608 3.168738 39 H 4.705655 7.289022 3.369156 7.430909 4.301058 40 H 4.995268 8.488580 2.159434 9.961150 6.273257 41 H 5.779850 9.434883 2.139224 9.848307 5.540070 42 H 1.080634 6.926512 5.144353 8.160138 3.147575 43 H 7.610354 1.079206 9.807587 2.942072 8.491254 44 H 3.132766 8.509971 6.183731 8.503893 1.080562 45 H 9.030874 2.733198 11.338007 2.159268 9.483375 46 H 7.265110 4.026327 8.837766 2.141366 6.942034 47 H 10.739003 5.071799 13.186828 3.402283 10.811052 48 H 9.323976 5.888742 11.129036 3.401798 8.685130 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808578 6.135684 8.073647 7.512904 8.385549 33 H 5.714973 4.877223 6.800957 6.111568 6.975176 34 H 7.044336 6.433045 8.253279 7.736663 8.562647 35 H 6.212235 4.690099 7.152684 5.873145 7.010998 36 H 7.674921 6.365836 8.732584 7.602649 8.704874 37 H 6.501403 5.569713 7.601659 6.818381 7.743720 38 H 6.939721 5.223805 7.781774 6.292911 7.503826 39 H 8.818120 7.022828 9.700396 8.095748 9.382640 40 H 11.127636 10.211736 12.360984 11.540407 12.554152 41 H 11.225878 9.498054 12.158842 10.577495 11.867478 42 H 9.157792 8.441494 10.260409 9.624713 10.476421 43 H 2.919314 4.307845 4.252979 5.307676 5.288931 44 H 9.647220 8.110035 10.342929 8.920569 10.012824 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292623 3.274574 0.000000 34 H 9.925556 2.612026 1.778364 0.000000 35 H 8.257588 3.057096 4.236963 4.729414 0.000000 36 H 9.988271 2.501875 4.715127 4.538869 1.774128 37 H 9.058900 2.479464 4.852995 4.875062 1.772712 38 H 8.669447 4.038252 2.590203 3.468253 3.464099 39 H 10.533628 4.296513 4.529728 4.590441 3.534870 40 H 13.915558 4.479596 6.133072 4.638600 6.465424 41 H 13.016408 5.775435 6.598262 6.122230 5.566822 42 H 11.746175 4.901639 3.585894 2.547583 6.828770 43 H 6.629018 5.152922 4.678669 5.370258 5.910134 44 H 10.984930 6.968269 4.767687 5.189341 7.121369 45 H 4.580976 6.840416 5.934071 7.074822 6.670489 46 H 4.598005 5.564149 4.373555 5.917210 3.842679 47 H 2.671442 8.952580 7.697101 9.098736 8.168271 48 H 2.673004 8.039932 6.590072 8.252876 6.095072 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136763 4.686486 2.431166 0.000000 40 H 4.982719 6.165451 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422512 7.178471 4.529587 5.371305 4.634903 43 H 6.812819 5.587284 6.673640 8.349922 9.327427 44 H 7.261958 8.341004 3.693475 4.687896 7.088118 45 H 7.980149 6.702324 7.475602 9.324006 11.166264 46 H 5.540292 4.967546 4.298684 6.001527 9.453426 47 H 9.715402 8.509961 8.816660 10.758857 13.264945 48 H 7.851224 7.238207 6.365970 8.066113 11.880349 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479565 7.592994 0.000000 44 H 5.807358 4.162743 9.320947 0.000000 45 H 11.662265 9.216756 2.261788 10.140028 0.000000 46 H 8.478397 7.876597 4.774542 7.340595 4.286961 47 H 13.210012 11.081688 4.705403 11.281271 2.454515 48 H 10.520678 10.016783 6.327687 8.865363 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420329657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1450 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000291 -0.000001402 -0.000000890 2 9 0.000000198 -0.000001141 -0.000000245 3 9 -0.000000067 0.000000394 0.000000009 4 8 -0.000000039 0.000000604 0.000000253 5 7 -0.000000060 -0.000000557 0.000001533 6 7 0.000000195 -0.000000001 -0.000000639 7 7 -0.000000100 0.000000167 0.000001564 8 7 0.000000039 -0.000000729 0.000002380 9 7 -0.000000210 0.000001317 -0.000000063 10 6 -0.000000049 -0.000000034 0.000000018 11 6 0.000000026 -0.000000183 -0.000000801 12 6 0.000000047 -0.000000692 0.000000644 13 6 -0.000000052 0.000000093 0.000000048 14 6 0.000000033 0.000000463 -0.000001274 15 6 0.000000192 -0.000000461 -0.000000711 16 6 0.000000035 -0.000000465 -0.000000165 17 6 -0.000000089 0.000000761 0.000000213 18 6 0.000000038 -0.000000512 -0.000000749 19 6 0.000000141 -0.000000382 -0.000000076 20 6 -0.000000137 0.000000894 0.000000154 21 6 -0.000000164 -0.000000768 0.000001654 22 6 0.000000235 -0.000001146 -0.000000908 23 6 -0.000000066 0.000000301 0.000000040 24 6 0.000000078 -0.000000091 -0.000000545 25 6 -0.000000419 0.000000225 0.000002344 26 6 0.000000115 -0.000000414 -0.000000699 27 6 -0.000000059 0.000000613 -0.000000337 28 6 0.000000039 -0.000000106 -0.000000497 29 6 -0.000000201 0.000000996 -0.000000213 30 6 -0.000000088 0.000000642 -0.000000300 31 6 -0.000000033 0.000001032 -0.000000230 32 1 0.000000166 -0.000000631 -0.000000915 33 1 0.000000060 -0.000000633 0.000000624 34 1 0.000000135 -0.000001136 0.000000418 35 1 -0.000000021 0.000000918 -0.000001097 36 1 0.000000022 0.000000657 -0.000001271 37 1 0.000000126 0.000000301 -0.000001813 38 1 -0.000000209 0.000000711 0.000000774 39 1 -0.000000209 0.000001230 0.000000277 40 1 0.000000139 -0.000000841 -0.000000248 41 1 -0.000000237 0.000001421 0.000000258 42 1 0.000000115 -0.000001416 0.000001513 43 1 0.000000302 -0.000001596 -0.000000949 44 1 -0.000000299 0.000000463 0.000002716 45 1 0.000000236 -0.000000991 -0.000000924 46 1 -0.000000103 0.000000914 -0.000000204 47 1 0.000000131 -0.000000359 -0.000000679 48 1 -0.000000223 0.000001569 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000029 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= 3.73D-11 DEPred=-2.36D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.02627338D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 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0.00000 2.11071 A59 2.24874 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 -0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 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-0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.619642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756031 2.566274 2 9 0 -3.543385 -1.064392 1.751920 3 9 0 -7.013213 -1.084987 -1.384354 4 8 0 -0.862906 0.247609 -1.285227 5 7 0 -2.102871 2.038674 0.692626 6 7 0 1.537950 -1.033558 0.245866 7 7 0 -1.813331 2.731631 -0.432875 8 7 0 -3.461674 3.752073 0.709133 9 7 0 8.616652 1.011321 -1.643870 10 6 0 -1.550182 -0.226184 -0.152430 11 6 0 -0.892477 -1.580424 0.255446 12 6 0 -1.404846 0.801809 0.992784 13 6 0 -3.031914 -0.458064 -0.478803 14 6 0 -0.804404 -2.536398 -0.938001 15 6 0 0.471522 -1.408334 0.874424 16 6 0 -3.957969 -0.864486 0.476860 17 6 0 -3.518057 -0.274838 -1.772119 18 6 0 2.642585 -0.990277 1.071791 19 6 0 -5.295654 -1.082368 0.208401 20 6 0 -4.853716 -0.481106 -2.094473 21 6 0 -3.089156 2.662026 1.353778 22 6 0 2.397834 -1.348076 2.366204 23 6 0 -5.720260 -0.881243 -1.093546 24 6 0 3.937131 -0.570119 0.504538 25 6 0 -2.655617 3.746363 -0.377893 26 6 0 5.120676 -0.636255 1.247356 27 6 0 3.989588 -0.091523 -0.808277 28 6 0 6.324548 -0.230147 0.700015 29 6 0 5.189442 0.316226 -1.365539 30 6 0 6.364500 0.249914 -0.612535 31 6 0 7.610708 0.671239 -1.184029 32 1 0 -1.541912 -2.019581 1.017027 33 1 0 -0.345660 1.026710 1.126245 34 1 0 -1.811783 0.414564 1.925206 35 1 0 -0.142163 -2.124439 -1.698769 36 1 0 -1.790164 -2.697952 -1.378294 37 1 0 -0.409410 -3.502334 -0.615952 38 1 0 -1.040494 1.204230 -1.362699 39 1 0 -2.815918 0.030276 -2.537550 40 1 0 -5.977900 -1.396761 0.987563 41 1 0 -5.224071 -0.337087 -3.102021 42 1 0 -3.493220 2.294120 2.286059 43 1 0 3.083717 -1.388950 3.198418 44 1 0 -2.683389 4.505141 -1.146722 45 1 0 5.108761 -1.015585 2.262742 46 1 0 3.072983 -0.043764 -1.382695 47 1 0 7.237146 -0.285632 1.282031 48 1 0 5.221872 0.687789 -2.383253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677215 0.000000 4 O 4.628542 4.258001 6.293800 0.000000 5 N 5.099210 3.581369 6.179204 2.942334 0.000000 6 N 2.557396 5.299916 8.705323 3.122458 4.784745 7 N 5.971784 4.709162 6.520020 2.792879 1.353061 8 N 7.173323 4.928734 6.355570 4.797118 2.186860 9 N 9.348711 12.794783 15.771955 9.517033 11.019203 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355928 2.390868 3.841100 12 C 3.691352 2.938085 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111507 6.391802 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030996 4.306091 16 C 5.219905 1.355589 3.584306 3.731102 3.451997 17 C 6.257885 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963737 4.401859 5.642487 19 C 6.516368 2.335213 2.342410 4.863026 4.491018 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972005 3.775054 6.077474 4.213068 1.341063 22 C 1.717333 5.979624 10.134284 5.148940 5.875993 23 C 7.477732 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599893 11.123984 5.187706 6.582005 25 C 7.105367 5.335503 6.583581 4.034643 2.089913 26 C 4.708382 8.689295 12.424111 6.557320 7.722862 27 C 4.970608 8.015407 11.062570 4.887657 6.626349 28 C 6.081071 9.958844 13.526685 7.471876 8.727485 29 C 6.287750 9.374803 12.282856 6.053270 7.770502 30 C 6.763469 10.270552 13.466287 7.258644 8.752113 31 C 8.193880 11.663876 14.730361 8.484801 9.987258 32 H 2.772096 2.336311 6.047746 3.301753 4.109665 33 H 3.316578 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344818 3.351883 2.059544 35 H 4.371216 4.959764 6.956339 2.513384 5.186006 36 H 4.780918 3.942149 5.466437 3.089466 5.179008 37 H 3.808044 4.623006 7.074194 3.836100 5.939947 38 H 5.232227 4.594775 6.396433 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869901 40 H 6.911906 2.573242 2.606734 5.833754 5.187008 41 H 8.350654 5.187911 2.590514 4.760501 5.457607 42 H 5.866584 3.401092 6.105788 4.884756 2.130107 43 H 2.453445 6.790889 11.092438 6.193321 6.702857 44 H 8.044866 6.337303 7.074841 4.632485 3.131080 45 H 4.439775 8.667350 12.658925 7.060067 7.987578 46 H 4.895007 7.392146 10.139798 3.947863 5.952560 47 H 6.782488 10.818831 14.519687 8.513871 9.642909 48 H 7.109290 9.848833 12.403138 6.198705 8.058398 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606620 10.640044 12.606915 0.000000 10 C 3.216684 2.982711 4.496957 10.349896 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559778 12 C 3.547746 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414851 4.395582 11.798541 1.534867 14 C 3.024350 5.387506 7.022750 10.091624 2.551549 15 C 1.293373 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648966 12.889424 2.569216 17 C 5.496465 3.706551 4.730307 12.203353 2.549174 18 C 1.379943 5.997650 7.738436 6.860809 4.434169 19 C 6.833881 5.204267 5.194808 14.190374 3.858991 20 C 6.829040 4.725095 5.264769 13.560281 3.840554 21 C 6.024527 2.196521 1.320053 12.195765 3.602618 22 C 2.309579 6.497135 7.943000 7.766669 4.815495 23 C 7.382332 5.362223 5.460630 14.471755 4.324852 24 C 2.457184 6.696873 8.571203 5.386514 5.537193 25 C 6.389266 1.319905 1.353287 11.668214 4.129642 26 C 3.741225 7.889632 9.654214 4.826546 6.828464 27 C 2.830048 6.464131 8.520392 4.829514 5.580083 28 C 4.874756 8.733879 10.565430 3.505536 7.920736 29 C 4.213305 7.466115 9.536830 3.508047 6.869380 30 C 5.067518 8.547989 10.515019 2.591444 7.942328 31 C 6.467560 9.675845 11.647887 1.157166 9.262369 32 H 3.324527 4.974927 6.090343 10.929921 2.141021 33 H 2.927073 2.737091 4.160665 9.380662 2.157690 34 H 4.017207 3.305957 3.916624 11.038419 2.189877 35 H 2.791846 5.289301 7.165929 9.303378 2.824368 36 H 4.060105 5.511327 6.982416 11.051293 2.769472 37 H 3.260337 6.392717 7.981140 10.143939 3.499911 38 H 3.774063 1.948025 4.079964 9.663165 1.941808 39 H 5.275918 3.568214 4.980936 11.509334 2.712315 40 H 7.561087 6.033647 5.737544 15.024122 4.719589 41 H 7.577490 5.307967 5.861072 13.982490 4.712732 42 H 6.367771 3.225841 2.147864 12.796051 4.009184 43 H 3.351606 7.358434 8.687278 7.734496 5.835514 44 H 7.101844 2.100456 2.148729 11.838280 4.965703 45 H 4.101073 8.320056 9.929584 5.628079 7.127253 46 H 2.447086 5.699214 7.841293 5.649220 4.787535 47 H 5.840707 9.693086 11.449717 3.485115 8.903839 48 H 4.842167 7.581250 9.713736 3.489397 7.188368 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839543 4.480426 17 C 3.565003 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427133 5.906567 4.279193 2.219739 19 C 4.431506 4.393605 2.446737 4.857959 5.814650 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902052 2.535276 3.618921 6.123394 5.429184 22 C 3.916048 4.579155 6.194220 4.752285 2.437154 23 C 5.061237 5.080180 2.790016 5.189351 6.518350 24 C 4.940432 5.536902 7.038970 5.331916 3.584671 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167118 6.686948 8.335233 6.594916 4.727560 27 C 5.213721 5.756889 7.038778 5.382992 4.116098 28 C 7.355701 7.803472 9.433183 7.669671 5.972978 29 C 6.573782 7.020122 8.305211 6.651801 5.500029 30 C 7.534404 7.952633 9.423997 7.698224 6.299844 31 C 8.913261 9.275548 10.725581 9.009084 7.715559 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090994 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104928 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754305 3.879387 2.126868 3.632156 4.951608 40 H 5.141134 5.074107 3.422018 5.636633 6.450424 41 H 5.619714 5.714105 3.420740 5.390122 7.028475 42 H 5.089140 2.874171 3.928331 6.399860 5.605360 43 H 4.950541 5.459985 7.196488 5.791726 3.496411 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353199 6.880609 8.607990 6.893704 4.856508 46 H 4.557379 5.138954 6.185341 4.630887 3.704624 47 H 8.295850 8.714942 10.420358 8.640661 6.870246 48 H 7.035110 7.438011 8.547801 6.985710 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736323 4.310493 6.802330 4.494552 4.988325 22 C 6.648287 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866893 4.342548 7.253157 5.534453 5.064561 26 C 9.114140 9.158360 2.509401 10.477518 10.520476 27 C 8.087812 7.571481 2.481297 9.393142 8.944837 28 C 10.304481 10.148414 3.777945 11.661778 11.525005 29 C 9.405511 8.737002 3.759523 10.694419 10.101095 30 C 10.439446 9.964182 4.269389 11.764698 11.339264 31 C 11.787760 11.184379 5.703649 13.099168 12.550645 32 H 2.731915 3.837787 4.309580 3.952572 4.797540 33 H 4.128813 4.489837 3.605664 5.458304 5.741873 34 H 2.887869 4.129994 4.747977 4.162401 5.119903 35 H 4.569597 3.850073 4.088660 5.593003 5.005583 36 H 3.391544 3.002031 5.344936 4.173269 3.848724 37 H 4.554641 4.627865 4.298090 5.514633 5.573662 38 H 4.021843 2.914375 4.930282 5.079692 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669604 4.803017 7.064688 4.355009 5.361147 43 H 7.567515 8.338519 2.208184 8.902137 9.583409 44 H 5.752692 4.892442 7.967900 6.315104 5.520073 45 H 9.242175 9.552528 2.738801 10.605500 10.886779 46 H 7.318867 6.606577 2.665639 8.581630 7.970600 47 H 11.238949 11.180444 4.653033 12.603910 12.554997 48 H 9.739573 8.813994 4.626657 10.975813 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046469 8.836926 0.000000 24 C 7.780532 2.537804 9.793664 0.000000 25 C 2.088642 7.682496 5.596331 7.929377 0.000000 26 C 8.848239 3.028593 11.093500 1.398904 9.073010 27 C 7.897160 3.766953 9.746085 1.398316 7.685919 28 C 9.869645 4.409652 12.195006 2.419412 9.880176 29 C 9.024004 4.948624 10.978593 2.418901 8.618947 30 C 9.952703 5.211612 12.147111 2.795073 9.676917 31 C 11.175455 6.622374 13.421367 4.229350 10.747264 32 H 4.942146 4.218151 4.817564 5.690649 6.035913 33 H 3.202000 3.834562 6.119974 4.612882 3.872318 34 H 2.647508 4.585003 5.105700 6.003158 4.137294 35 H 6.396331 4.855752 5.746912 4.889899 6.521386 36 H 6.154751 5.777782 4.339028 6.393328 6.578678 37 H 7.004300 4.627603 5.941661 5.361511 7.592479 38 H 3.701545 5.678124 5.130482 5.604609 3.168739 39 H 4.705656 7.289024 3.369156 7.430911 4.301060 40 H 4.995268 8.488577 2.159434 9.961149 6.273257 41 H 5.779851 9.434884 2.139224 9.848309 5.540071 42 H 1.080634 6.926510 5.144354 8.160134 3.147575 43 H 7.610352 1.079206 9.807585 2.942072 8.491254 44 H 3.132766 8.509973 6.183732 8.503893 1.080562 45 H 9.030885 2.733199 11.338007 2.159268 9.483389 46 H 7.265091 4.026326 8.837765 2.141366 6.942014 47 H 10.739010 5.071800 13.186830 3.402283 10.811063 48 H 9.323958 5.888741 11.129036 3.401798 8.685113 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808577 6.135685 8.073646 7.512905 8.385549 33 H 5.714976 4.877212 6.800958 6.111557 6.975172 34 H 7.044338 6.433036 8.253280 7.736655 8.562642 35 H 6.212231 4.690105 7.152682 5.873151 7.011000 36 H 7.674918 6.365841 8.732582 7.602654 8.704876 37 H 6.501399 5.569722 7.601656 6.818389 7.743723 38 H 6.939726 5.223800 7.781778 6.292906 7.503826 39 H 8.818123 7.022829 9.700400 8.095750 9.382643 40 H 11.127635 10.211733 12.360983 11.540405 12.554150 41 H 11.225880 9.498057 12.158845 10.577498 11.867481 42 H 9.157795 8.441482 10.260411 9.624700 10.476415 43 H 2.919314 4.307844 4.252979 5.307674 5.288930 44 H 9.647228 8.110024 10.342936 8.920559 10.012822 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274574 0.000000 34 H 9.925551 2.612026 1.778364 0.000000 35 H 8.257589 3.057096 4.236962 4.729414 0.000000 36 H 9.988273 2.501875 4.715126 4.538870 1.774128 37 H 9.058903 2.479464 4.852995 4.875062 1.772712 38 H 8.669447 4.038252 2.590203 3.468253 3.464099 39 H 10.533631 4.296512 4.529729 4.590441 3.534871 40 H 13.915556 4.479594 6.133072 4.638599 6.465425 41 H 13.016412 5.775434 6.598262 6.122230 5.566825 42 H 11.746169 4.901639 3.585893 2.547583 6.828770 43 H 6.629017 5.152922 4.678669 5.370256 5.910134 44 H 10.984928 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840414 5.934080 7.074827 6.670481 46 H 4.598005 5.564151 4.373536 5.917196 3.842691 47 H 2.671442 8.952578 7.697107 9.098739 8.168266 48 H 2.673004 8.039933 6.590057 8.252864 6.095081 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807042 0.000000 39 H 3.136761 4.686486 2.431166 0.000000 40 H 4.982721 6.165451 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422513 7.178471 4.529588 5.371307 4.634904 43 H 6.812819 5.587285 6.673642 8.349923 9.327424 44 H 7.261958 8.341005 3.693475 4.687897 7.088118 45 H 7.980143 6.702314 7.475610 9.324010 11.166263 46 H 5.540301 4.967561 4.298673 6.001527 9.453423 47 H 9.715398 8.509955 8.816667 10.758860 13.264944 48 H 7.851232 7.238219 6.365962 8.066114 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479565 7.592990 0.000000 44 H 5.807359 4.162743 9.320948 0.000000 45 H 11.662267 9.216766 2.261790 10.140043 0.000000 46 H 8.478398 7.876578 4.774540 7.340575 4.286961 47 H 13.210015 11.081694 4.705403 11.281284 2.454515 48 H 10.520681 10.016766 6.327685 8.865345 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421039727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3055 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000328 -0.000001369 -0.000000999 2 9 0.000000182 -0.000001145 -0.000000234 3 9 -0.000000027 0.000000405 0.000000019 4 8 -0.000000148 0.000000678 0.000000291 5 7 0.000000030 -0.000000499 0.000001246 6 7 -0.000000068 -0.000000099 -0.000000638 7 7 -0.000000204 0.000000137 0.000001749 8 7 -0.000000219 -0.000000531 0.000002342 9 7 -0.000000113 0.000001347 -0.000000122 10 6 0.000000007 0.000000014 0.000000013 11 6 0.000000117 -0.000000219 -0.000000717 12 6 0.000000023 -0.000000592 0.000000619 13 6 0.000000011 0.000000100 0.000000067 14 6 0.000000056 0.000000477 -0.000001236 15 6 0.000000078 -0.000000434 -0.000000825 16 6 0.000000094 -0.000000453 -0.000000144 17 6 -0.000000128 0.000000778 0.000000181 18 6 0.000000189 -0.000000407 -0.000000638 19 6 0.000000065 -0.000000382 -0.000000120 20 6 -0.000000130 0.000000889 0.000000170 21 6 -0.000000039 -0.000000890 0.000001762 22 6 0.000000250 -0.000001231 -0.000000837 23 6 -0.000000097 0.000000287 -0.000000005 24 6 0.000000063 -0.000000094 -0.000000581 25 6 -0.000000140 0.000000037 0.000002277 26 6 0.000000167 -0.000000400 -0.000000678 27 6 -0.000000023 0.000000610 -0.000000350 28 6 0.000000110 0.000000038 -0.000000736 29 6 0.000000037 0.000000959 -0.000000139 30 6 -0.000000008 0.000000654 -0.000000328 31 6 -0.000000406 0.000000915 -0.000000036 32 1 0.000000177 -0.000000638 -0.000000938 33 1 0.000000019 -0.000000651 0.000000624 34 1 0.000000138 -0.000001127 0.000000422 35 1 -0.000000032 0.000000903 -0.000001101 36 1 0.000000028 0.000000651 -0.000001278 37 1 0.000000125 0.000000312 -0.000001833 38 1 -0.000000179 0.000000640 0.000000776 39 1 -0.000000208 0.000001234 0.000000285 40 1 0.000000135 -0.000000840 -0.000000239 41 1 -0.000000226 0.000001416 0.000000289 42 1 0.000000048 -0.000001465 0.000001606 43 1 0.000000323 -0.000001608 -0.000000946 44 1 -0.000000320 0.000000490 0.000002710 45 1 0.000000209 -0.000000939 -0.000000877 46 1 -0.000000128 0.000000850 -0.000000234 47 1 0.000000062 -0.000000298 -0.000000670 48 1 -0.000000229 0.000001492 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002710 RMS 0.000000739 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 0.000000060 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= 5.50D-11 DEPred=-1.62D-12 R=-3.40D+01 Trust test=-3.40D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.37061164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-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 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 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-0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.331265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756069 2.566257 2 9 0 -3.543386 -1.064387 1.751919 3 9 0 -7.013217 -1.084956 -1.384352 4 8 0 -0.862906 0.247615 -1.285227 5 7 0 -2.102861 2.038667 0.692643 6 7 0 1.537949 -1.033564 0.245858 7 7 0 -1.813322 2.731635 -0.432852 8 7 0 -3.461674 3.752059 0.709161 9 7 0 8.616646 1.011336 -1.643868 10 6 0 -1.550180 -0.226184 -0.152432 11 6 0 -0.892478 -1.580430 0.255432 12 6 0 -1.404836 0.801799 0.992789 13 6 0 -3.031914 -0.458057 -0.478803 14 6 0 -0.804408 -2.536395 -0.938022 15 6 0 0.471520 -1.408349 0.874412 16 6 0 -3.957970 -0.864476 0.476859 17 6 0 -3.518056 -0.274826 -1.772118 18 6 0 2.642583 -0.990291 1.071785 19 6 0 -5.295656 -1.082349 0.208401 20 6 0 -4.853717 -0.481086 -2.094472 21 6 0 -3.089152 2.662008 1.353798 22 6 0 2.397833 -1.348109 2.366192 23 6 0 -5.720262 -0.881220 -1.093546 24 6 0 3.937129 -0.570123 0.504536 25 6 0 -2.655613 3.746362 -0.377862 26 6 0 5.120658 -0.636159 1.247389 27 6 0 3.989602 -0.091620 -0.808312 28 6 0 6.324529 -0.230046 0.700049 29 6 0 5.189456 0.316133 -1.365574 30 6 0 6.364497 0.249919 -0.612536 31 6 0 7.610704 0.671249 -1.184028 32 1 0 -1.541915 -2.019592 1.017010 33 1 0 -0.345649 1.026698 1.126245 34 1 0 -1.811768 0.414549 1.925211 35 1 0 -0.142166 -2.124431 -1.698787 36 1 0 -1.790169 -2.697944 -1.378317 37 1 0 -0.409416 -3.502335 -0.615981 38 1 0 -1.040493 1.204236 -1.362693 39 1 0 -2.815917 0.030286 -2.537549 40 1 0 -5.977904 -1.396739 0.987563 41 1 0 -5.224072 -0.337063 -3.102019 42 1 0 -3.493216 2.294091 2.286074 43 1 0 3.083716 -1.389001 3.198405 44 1 0 -2.683387 4.505147 -1.146685 45 1 0 5.108731 -1.015407 2.262805 46 1 0 3.073010 -0.043934 -1.382756 47 1 0 7.237113 -0.285451 1.282094 48 1 0 5.221898 0.687623 -2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729058 4.677215 0.000000 4 O 4.628546 4.258001 6.293798 0.000000 5 N 5.099214 3.581358 6.179201 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784738 7 N 5.971790 4.709153 6.520017 2.792882 1.353061 8 N 7.173328 4.928709 6.355546 4.797115 2.186860 9 N 9.348713 12.794779 15.771950 9.517027 11.019189 10 C 3.870986 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087569 6.355929 2.390869 3.841100 12 C 3.691356 2.938082 6.376878 2.406276 1.451609 13 C 5.019701 2.367564 4.130835 2.419274 2.910164 14 C 3.908879 4.111519 6.391807 2.806187 5.027549 15 C 1.748212 4.124051 7.824825 3.030998 4.306089 16 C 5.219907 1.355589 3.584306 3.731101 3.451990 17 C 6.257884 3.611493 3.608715 2.749515 3.664707 18 C 2.536379 6.223688 9.963737 4.401859 5.642480 19 C 6.516369 2.335213 2.342410 4.863025 4.491011 20 C 7.393016 4.105110 2.352099 4.136721 4.656649 21 C 5.972009 3.775030 6.077457 4.213065 1.341063 22 C 1.717332 5.979625 10.134283 5.148943 5.875991 23 C 7.477733 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599892 11.123984 5.187704 6.581994 25 C 7.105373 5.335486 6.583567 4.034643 2.089913 26 C 4.708383 8.689280 12.424106 6.557304 7.722802 27 C 4.970610 8.015420 11.062575 4.887674 6.626394 28 C 6.081072 9.958830 13.526679 7.471860 8.727429 29 C 6.287753 9.374813 12.282859 6.053283 7.770538 30 C 6.763471 10.270549 13.466285 7.258641 8.752100 31 C 8.193882 11.663873 14.730358 8.484796 9.987245 32 H 2.772096 2.336320 6.047746 3.301753 4.109664 33 H 3.316588 3.871644 7.430924 2.586449 2.073617 34 H 3.412143 2.283809 6.344824 3.351882 2.059544 35 H 4.371214 4.959774 6.956344 2.513384 5.186005 36 H 4.780916 3.942163 5.466443 3.089465 5.179009 37 H 3.808038 4.623019 7.074200 3.836100 5.939946 38 H 5.232233 4.594772 6.396429 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330192 3.869907 40 H 6.911909 2.573242 2.606734 5.833753 5.186999 41 H 8.350652 5.187911 2.590514 4.760499 5.457610 42 H 5.866585 3.401061 6.105767 4.884751 2.130106 43 H 2.453443 6.790889 11.092437 6.193326 6.702860 44 H 8.044873 6.337287 7.074826 4.632486 3.131079 45 H 4.439776 8.667326 12.658919 7.060043 7.987481 46 H 4.895009 7.392172 10.139808 3.947904 5.952659 47 H 6.782489 10.818809 14.519678 8.513847 9.642826 48 H 7.109292 9.848852 12.403144 6.198728 8.058469 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640030 12.606908 0.000000 10 C 3.216681 2.982712 4.496951 10.349889 0.000000 11 C 2.491210 4.462689 5.936504 10.037333 1.559778 12 C 3.547738 2.433840 3.607639 10.364650 1.545770 13 C 4.662616 3.414851 4.395569 11.798536 1.534867 14 C 3.024353 5.387508 7.022744 10.091625 2.551549 15 C 1.293372 4.906008 6.490542 8.862262 2.557185 16 C 5.503369 4.284752 4.648943 12.889419 2.569217 17 C 5.496462 3.706556 4.730299 12.203347 2.549173 18 C 1.379944 5.997645 7.738432 6.860810 4.434166 19 C 6.833882 5.204261 5.194782 14.190370 3.858991 20 C 6.829039 4.725099 5.264756 13.560275 3.840553 21 C 6.024520 2.196521 1.320053 12.195755 3.602613 22 C 2.309579 6.497136 7.943002 7.766672 4.815495 23 C 7.382333 5.362221 5.460609 14.471751 4.324852 24 C 2.457185 6.696864 8.571197 5.386515 5.537189 25 C 6.389263 1.319905 1.353287 11.668204 4.129640 26 C 3.741230 7.889571 9.654148 4.826546 6.828445 27 C 2.830043 6.464183 8.520452 4.829514 5.580096 28 C 4.874759 8.733821 10.565368 3.505536 7.920718 29 C 4.213301 7.466158 9.536884 3.508046 6.869390 30 C 5.067518 8.547978 10.515013 2.591444 7.942322 31 C 6.467559 9.675832 11.647880 1.157166 9.262363 32 H 3.324528 4.974928 6.090337 10.929921 2.141021 33 H 2.927063 2.737089 4.160669 9.380645 2.157689 34 H 4.017195 3.305957 3.916624 11.038401 2.189878 35 H 2.791849 5.289303 7.165925 9.303378 2.824369 36 H 4.060107 5.511330 6.982409 11.051293 2.769473 37 H 3.260341 6.392720 7.981135 10.143943 3.499912 38 H 3.774063 1.948029 4.079963 9.663157 1.941807 39 H 5.275915 3.568225 4.980936 11.509328 2.712314 40 H 7.561088 6.033638 5.737512 15.024119 4.719589 41 H 7.577488 5.307973 5.861063 13.982484 4.712732 42 H 6.367762 3.225841 2.147865 12.796042 4.009176 43 H 3.351606 7.358440 8.687288 7.734503 5.835516 44 H 7.101843 2.100456 2.148729 11.838271 4.965701 45 H 4.101085 8.319959 9.929471 5.628077 7.127226 46 H 2.447073 5.699328 7.841414 5.649219 4.787568 47 H 5.840713 9.692998 11.449619 3.485115 8.903814 48 H 4.842160 7.581333 9.713835 3.489397 7.188388 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487046 0.000000 16 C 3.155766 3.092111 1.391419 3.839551 4.480427 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675780 4.427124 5.906565 4.279196 2.219740 19 C 4.431509 4.393605 2.446737 4.857968 5.814652 20 C 4.735190 4.803307 2.435136 4.685998 6.167029 21 C 4.902047 2.535276 3.618909 6.123389 5.429181 22 C 3.916048 4.579152 6.194218 4.752285 2.437154 23 C 5.061238 5.080182 2.790017 5.189356 6.518350 24 C 4.940433 5.536890 7.038968 5.331920 3.584672 25 C 5.646629 3.480457 4.222431 6.573719 6.157776 26 C 6.167125 6.686899 8.335220 6.594948 4.727565 27 C 5.213714 5.756920 7.038788 5.382963 4.116095 28 C 7.355706 7.803427 9.433170 7.669698 5.972981 29 C 6.573776 7.020145 8.305218 6.651776 5.500026 30 C 7.534403 7.952620 9.423993 7.698226 6.299845 31 C 8.913260 9.275534 10.725576 9.009085 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833633 4.233314 3.104922 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244859 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717001 38 H 3.224066 2.417229 2.740481 3.772056 3.757183 39 H 3.754300 3.879390 2.126869 3.632149 4.951605 40 H 5.141139 5.074106 3.422019 5.636644 6.450427 41 H 5.619710 5.714107 3.420740 5.390118 7.028473 42 H 5.089131 2.874170 3.928315 6.399850 5.605354 43 H 4.950541 5.459986 7.196488 5.791723 3.496410 44 H 6.496732 4.463947 5.020052 7.290913 7.000550 45 H 6.353213 6.880533 8.607971 6.893760 4.856518 46 H 4.557365 5.139026 6.185364 4.630823 3.704617 47 H 8.295858 8.714877 10.420338 8.640701 6.870251 48 H 7.035100 7.438058 8.547815 6.985665 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822987 0.000000 19 C 1.381645 2.781081 7.985584 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736302 4.310487 6.802324 4.494531 4.988316 22 C 6.648287 7.298993 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800650 1.474503 9.251724 9.167428 25 C 4.866879 4.342546 7.253154 5.534436 5.064556 26 C 9.114128 9.158350 2.509402 10.477509 10.520468 27 C 8.087822 7.571487 2.481297 9.393151 8.944842 28 C 10.304469 10.148403 3.777946 11.661768 11.524997 29 C 9.405519 8.737006 3.759524 10.694425 10.101098 30 C 10.439443 9.964178 4.269391 11.764695 11.339261 31 C 11.787757 11.184374 5.703650 13.099164 12.550641 32 H 2.731918 3.837783 4.309581 3.952575 4.797536 33 H 4.128814 4.489837 3.605654 5.458305 5.741873 34 H 2.887873 4.130000 4.747963 4.162405 5.119909 35 H 4.569604 3.850072 4.088664 5.593010 5.005583 36 H 3.391555 3.002029 5.344939 4.173280 3.848723 37 H 4.554650 4.627862 4.298095 5.514643 5.573661 38 H 4.021840 2.914374 4.930282 5.079688 4.232788 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669578 4.803007 7.064680 4.354982 5.361134 43 H 7.567515 8.338518 2.208185 8.902137 9.583408 44 H 5.752678 4.892441 7.967898 6.315087 5.520068 45 H 9.242156 9.552515 2.738804 10.605487 10.886769 46 H 7.318889 6.606593 2.665638 8.581647 7.970611 47 H 11.238930 11.180429 4.653034 12.603895 12.554985 48 H 9.739588 8.814004 4.626657 10.975825 10.147282 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046454 8.836925 0.000000 24 C 7.780523 2.537805 9.793663 0.000000 25 C 2.088642 7.682499 5.596319 7.929371 0.000000 26 C 8.848176 3.028592 11.093493 1.398905 9.072945 27 C 7.897211 3.766958 9.746091 1.398316 7.685979 28 C 9.869587 4.409652 12.194999 2.419412 9.880115 29 C 9.024049 4.948629 10.978597 2.418901 8.619000 30 C 9.952694 5.211615 12.147109 2.795073 9.676909 31 C 11.175446 6.622377 13.421364 4.229350 10.747255 32 H 4.942140 4.218151 4.817564 5.690651 6.035910 33 H 3.202004 3.834563 6.119974 4.612867 3.872318 34 H 2.647508 4.584994 5.105706 6.003141 4.137294 35 H 6.396327 4.855752 5.746916 4.889903 6.521386 36 H 6.154745 5.777782 4.339034 6.393332 6.578676 37 H 7.004294 4.627602 5.941666 5.361518 7.592477 38 H 3.701544 5.678128 5.130478 5.604606 3.168739 39 H 4.705656 7.289022 3.369156 7.430908 4.301065 40 H 4.995242 8.488578 2.159433 9.961149 6.273236 41 H 5.779845 9.434881 2.139224 9.848307 5.540069 42 H 1.080634 6.926507 5.144333 8.160124 3.147575 43 H 7.610358 1.079206 9.807584 2.942075 8.491263 44 H 3.132766 8.509977 6.183719 8.503888 1.080562 45 H 9.030779 2.733194 11.337998 2.159269 9.483281 46 H 7.265197 4.026332 8.837778 2.141366 6.942138 47 H 10.738920 5.071798 13.186818 3.402283 10.810967 48 H 9.324041 5.888747 11.129044 3.401798 8.685212 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808586 6.135679 8.073653 7.512900 8.385550 33 H 5.714918 4.877248 6.800906 6.111583 6.975156 34 H 7.044285 6.433059 8.253232 7.736671 8.562626 35 H 6.212264 4.690072 7.152709 5.873123 7.011002 36 H 7.674947 6.365814 8.732608 7.602630 8.704877 37 H 6.501448 5.569679 7.601698 6.818354 7.743727 38 H 6.939695 5.223833 7.781748 6.292932 7.503821 39 H 8.818114 7.022835 9.700389 8.095753 9.382639 40 H 11.127627 10.211742 12.360974 11.540412 12.554149 41 H 11.225874 9.498059 12.158838 10.577498 11.867477 42 H 9.157732 8.441529 10.260354 9.624741 10.476406 43 H 2.919309 4.307854 4.252978 5.307685 5.288936 44 H 9.647162 8.110089 10.342873 8.920616 10.012815 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274579 0.000000 34 H 9.925534 2.612028 1.778364 0.000000 35 H 8.257590 3.057097 4.236959 4.729413 0.000000 36 H 9.988274 2.501875 4.715127 4.538873 1.774128 37 H 9.058907 2.479464 4.852994 4.875061 1.772712 38 H 8.669441 4.038252 2.590200 3.468253 3.464098 39 H 10.533626 4.296507 4.529729 4.590446 3.534865 40 H 13.915554 4.479599 6.133072 4.638603 6.465435 41 H 13.016407 5.775429 6.598262 6.122237 5.566823 42 H 11.746160 4.901628 3.585899 2.547581 6.828762 43 H 6.629024 5.152921 4.678674 5.370249 5.910132 44 H 10.984920 6.968267 4.767686 5.189341 7.121371 45 H 4.580975 6.840431 5.933989 7.074747 6.670538 46 H 4.598004 5.564138 4.373622 5.917255 3.842617 47 H 2.671441 8.952588 7.697032 9.098672 8.168308 48 H 2.673004 8.039923 6.590110 8.252903 6.095031 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136753 4.686478 2.431168 0.000000 40 H 4.982735 6.165464 6.055312 4.945804 0.000000 41 H 4.509612 6.275368 4.785728 2.500557 4.291370 42 H 6.422503 7.178461 4.529585 5.371302 4.634872 43 H 6.812816 5.587279 6.673649 8.349923 9.327424 44 H 7.261956 8.341004 3.693477 4.687904 7.088097 45 H 7.980196 6.702400 7.475561 9.323997 11.166250 46 H 5.540243 4.967471 4.298748 6.001543 9.453441 47 H 9.715437 8.510019 8.816622 10.758846 13.264930 48 H 7.851188 7.238156 6.366011 8.066123 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241024 0.000000 43 H 10.479564 7.592994 0.000000 44 H 5.807358 4.162743 9.320958 0.000000 45 H 11.662260 9.216660 2.261770 10.139933 0.000000 46 H 8.478406 7.876675 4.774553 7.340706 4.286962 47 H 13.210005 11.081605 4.705398 11.281184 2.454514 48 H 10.520684 10.016843 6.327698 8.865453 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425800893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3371 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000166 -0.000001339 -0.000001009 2 9 0.000000212 -0.000001144 -0.000000284 3 9 -0.000000164 0.000000371 -0.000000031 4 8 -0.000000023 0.000000607 0.000000104 5 7 -0.000000123 -0.000000355 0.000001387 6 7 0.000000116 0.000000028 -0.000000558 7 7 -0.000000250 0.000000129 0.000001711 8 7 -0.000000051 -0.000000423 0.000002346 9 7 -0.000000198 0.000001274 -0.000000041 10 6 0.000000002 -0.000000092 0.000000245 11 6 0.000000095 -0.000000121 -0.000000777 12 6 0.000000070 -0.000000606 0.000000579 13 6 -0.000000094 0.000000051 -0.000000060 14 6 0.000000027 0.000000423 -0.000001318 15 6 0.000000276 -0.000000540 -0.000000620 16 6 0.000000158 -0.000000489 -0.000000013 17 6 -0.000000163 0.000000797 0.000000126 18 6 0.000000114 -0.000000566 -0.000000747 19 6 -0.000000059 -0.000000401 -0.000000205 20 6 -0.000000210 0.000000893 0.000000161 21 6 0.000000092 -0.000001202 0.000001645 22 6 0.000000249 -0.000001109 -0.000000889 23 6 0.000000170 0.000000342 0.000000132 24 6 0.000000062 -0.000000070 -0.000000571 25 6 -0.000000228 0.000000013 0.000002296 26 6 0.000000179 -0.000000376 -0.000000716 27 6 -0.000000087 0.000000658 -0.000000426 28 6 -0.000000057 -0.000000132 -0.000000540 29 6 -0.000000160 0.000000981 -0.000000110 30 6 0.000000042 0.000000650 -0.000000335 31 6 -0.000000187 0.000001064 -0.000000232 32 1 0.000000205 -0.000000622 -0.000000916 33 1 -0.000000012 -0.000000624 0.000000639 34 1 0.000000094 -0.000001180 0.000000440 35 1 -0.000000037 0.000000928 -0.000001078 36 1 -0.000000003 0.000000660 -0.000001279 37 1 0.000000106 0.000000309 -0.000001819 38 1 -0.000000128 0.000000751 0.000000781 39 1 -0.000000184 0.000001219 0.000000308 40 1 0.000000182 -0.000000853 -0.000000212 41 1 -0.000000230 0.000001417 0.000000264 42 1 0.000000003 -0.000001332 0.000001607 43 1 0.000000339 -0.000001577 -0.000000955 44 1 -0.000000346 0.000000511 0.000002705 45 1 0.000000232 -0.000001033 -0.000000884 46 1 -0.000000070 0.000000928 -0.000000199 47 1 0.000000135 -0.000000392 -0.000000636 48 1 -0.000000262 0.000001574 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000743 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 0.000000049 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.73D-11 DEPred=-5.33D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.94459434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64953 0.35047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 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D79 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D80 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D81 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D83 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D88 0.00239 0.00000 0.00000 -0.00000 0.00000 0.00240 D89 -3.02424 0.00000 0.00003 -0.00000 0.00003 -3.02421 D90 0.11824 0.00000 0.00003 -0.00000 0.00003 0.11827 D91 0.12371 0.00000 0.00003 -0.00000 0.00003 0.12374 D92 -3.01699 0.00000 0.00003 -0.00000 0.00003 -3.01696 D93 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 -0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 -0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 -0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 -0.00000 0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 -0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.382645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756050 2.566264 2 9 0 -3.543385 -1.064396 1.751917 3 9 0 -7.013215 -1.084971 -1.384355 4 8 0 -0.862906 0.247616 -1.285225 5 7 0 -2.102868 2.038670 0.692639 6 7 0 1.537950 -1.033560 0.245861 7 7 0 -1.813328 2.731634 -0.432858 8 7 0 -3.461675 3.752067 0.709154 9 7 0 8.616651 1.011322 -1.643871 10 6 0 -1.550182 -0.226183 -0.152430 11 6 0 -0.892477 -1.580426 0.255437 12 6 0 -1.404843 0.801803 0.992789 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804406 -2.536394 -0.938016 15 6 0 0.471521 -1.408342 0.874416 16 6 0 -3.957969 -0.864484 0.476858 17 6 0 -3.518057 -0.274828 -1.772119 18 6 0 2.642584 -0.990283 1.071787 19 6 0 -5.295655 -1.082362 0.208399 20 6 0 -4.853717 -0.481092 -2.094473 21 6 0 -3.089156 2.662016 1.353793 22 6 0 2.397834 -1.348092 2.366197 23 6 0 -5.720260 -0.881231 -1.093548 24 6 0 3.937130 -0.570121 0.504536 25 6 0 -2.655617 3.746364 -0.377870 26 6 0 5.120665 -0.636190 1.247378 27 6 0 3.989599 -0.091590 -0.808302 28 6 0 6.324536 -0.230081 0.700037 29 6 0 5.189454 0.316160 -1.365564 30 6 0 6.364500 0.249913 -0.612537 31 6 0 7.610708 0.671238 -1.184030 32 1 0 -1.541913 -2.019587 1.017016 33 1 0 -0.345657 1.026703 1.126249 34 1 0 -1.811778 0.414553 1.925210 35 1 0 -0.142164 -2.124430 -1.698781 36 1 0 -1.790166 -2.697944 -1.378309 37 1 0 -0.409412 -3.502332 -0.615973 38 1 0 -1.040494 1.204237 -1.362693 39 1 0 -2.815917 0.030287 -2.537549 40 1 0 -5.977901 -1.396756 0.987560 41 1 0 -5.224072 -0.337069 -3.102020 42 1 0 -3.493220 2.294103 2.286072 43 1 0 3.083716 -1.388977 3.198410 44 1 0 -2.683389 4.505147 -1.146695 45 1 0 5.108741 -1.015464 2.262785 46 1 0 3.073003 -0.043879 -1.382737 47 1 0 7.237125 -0.285513 1.282073 48 1 0 5.221892 0.687672 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628543 4.258001 6.293800 0.000000 5 N 5.099210 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299916 8.705323 3.122458 4.784743 7 N 5.971785 4.709159 6.520018 2.792881 1.353061 8 N 7.173324 4.928726 6.355560 4.797117 2.186860 9 N 9.348713 12.794782 15.771953 9.517031 11.019202 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691353 2.938083 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111511 6.391804 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257884 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223687 9.963737 4.401859 5.642484 19 C 6.516368 2.335213 2.342410 4.863025 4.491015 20 C 7.393016 4.105110 2.352099 4.136722 4.656648 21 C 5.972006 3.775045 6.077467 4.213067 1.341063 22 C 1.717333 5.979623 10.134283 5.148940 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599892 11.123984 5.187705 6.582002 25 C 7.105368 5.335498 6.583576 4.034643 2.089913 26 C 4.708383 8.689285 12.424108 6.557310 7.722826 27 C 4.970610 8.015417 11.062574 4.887670 6.626385 28 C 6.081072 9.958835 13.526682 7.471866 8.727452 29 C 6.287752 9.374811 12.282859 6.053281 7.770533 30 C 6.763470 10.270551 13.466286 7.258644 8.752111 31 C 8.193881 11.663875 14.730360 8.484799 9.987257 32 H 2.772095 2.336313 6.047746 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586451 2.073617 34 H 3.412144 2.283809 6.344820 3.351883 2.059544 35 H 4.371216 4.959767 6.956341 2.513384 5.186006 36 H 4.780918 3.942153 5.466439 3.089466 5.179008 37 H 3.808043 4.623009 7.074196 3.836100 5.939946 38 H 5.232229 4.594774 6.396431 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869904 40 H 6.911906 2.573242 2.606734 5.833754 5.187005 41 H 8.350652 5.187911 2.590514 4.760501 5.457608 42 H 5.866584 3.401081 6.105779 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193323 6.702858 44 H 8.044867 6.337298 7.074835 4.632486 3.131080 45 H 4.439776 8.667333 12.658921 7.060050 7.987515 46 H 4.895008 7.392164 10.139806 3.947892 5.952633 47 H 6.782489 10.818816 14.519681 8.513856 9.642858 48 H 7.109291 9.848847 12.403144 6.198723 8.058453 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640042 12.606918 0.000000 10 C 3.216683 2.982712 4.496955 10.349894 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547744 2.433840 3.607640 10.364662 1.545770 13 C 4.662617 3.414851 4.395577 11.798540 1.534867 14 C 3.024351 5.387507 7.022747 10.091622 2.551549 15 C 1.293372 4.906007 6.490544 8.862262 2.557185 16 C 5.503369 4.284756 4.648958 12.889423 2.569216 17 C 5.496464 3.706553 4.730304 12.203351 2.549174 18 C 1.379944 5.997648 7.738434 6.860809 4.434168 19 C 6.833881 5.204265 5.194799 14.190373 3.858991 20 C 6.829040 4.725097 5.264764 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195766 3.602616 22 C 2.309579 6.497135 7.943000 7.766671 4.815495 23 C 7.382333 5.362222 5.460622 14.471754 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537191 25 C 6.389266 1.319905 1.353287 11.668215 4.129641 26 C 3.741228 7.889594 9.654172 4.826546 6.828453 27 C 2.830045 6.464172 8.520437 4.829514 5.580094 28 C 4.874758 8.733845 10.565392 3.505536 7.920726 29 C 4.213302 7.466151 9.536872 3.508047 6.869389 30 C 5.067518 8.547988 10.515021 2.591444 7.942326 31 C 6.467559 9.675843 11.647889 1.157166 9.262368 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927070 2.737090 4.160666 9.380659 2.157689 34 H 4.017203 3.305957 3.916624 11.038415 2.189878 35 H 2.791847 5.289302 7.165928 9.303376 2.824368 36 H 4.060106 5.511328 6.982413 11.051291 2.769472 37 H 3.260339 6.392718 7.981138 10.143938 3.499911 38 H 3.774063 1.948027 4.079964 9.663164 1.941808 39 H 5.275917 3.568219 4.980936 11.509332 2.712315 40 H 7.561087 6.033644 5.737532 15.024122 4.719589 41 H 7.577489 5.307969 5.861068 13.982488 4.712732 42 H 6.367768 3.225841 2.147864 12.796053 4.009181 43 H 3.351606 7.358436 8.687282 7.734500 5.835515 44 H 7.101844 2.100456 2.148729 11.838281 4.965703 45 H 4.101081 8.319993 9.929509 5.628077 7.127235 46 H 2.447078 5.699296 7.841380 5.649219 4.787560 47 H 5.840711 9.693032 11.449655 3.485115 8.903823 48 H 4.842162 7.581313 9.713809 3.489397 7.188384 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480426 17 C 3.565002 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427130 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429183 22 C 3.916048 4.579153 6.194219 4.752286 2.437154 23 C 5.061238 5.080181 2.790016 5.189353 6.518350 24 C 4.940432 5.536898 7.038969 5.331918 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167123 6.686919 8.335225 6.594936 4.727563 27 C 5.213717 5.756916 7.038786 5.382971 4.116096 28 C 7.355704 7.803447 9.433175 7.669687 5.972980 29 C 6.573778 7.020144 8.305218 6.651782 5.500027 30 C 7.534403 7.952631 9.423996 7.698224 6.299844 31 C 8.913260 9.275545 10.725580 9.009082 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636636 6.450425 41 H 5.619713 5.714106 3.420740 5.390120 7.028474 42 H 5.089137 2.874171 3.928325 6.399856 5.605358 43 H 4.950541 5.459985 7.196488 5.791725 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353208 6.880561 8.607977 6.893741 4.856514 46 H 4.557370 5.139008 6.185358 4.630843 3.704620 47 H 8.295854 8.714903 10.420346 8.640687 6.870249 48 H 7.035104 7.438050 8.547813 6.985678 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310491 6.802328 4.494544 4.988321 22 C 6.648286 7.298994 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800652 1.474503 9.251724 9.167430 25 C 4.866888 4.342548 7.253156 5.534447 5.064559 26 C 9.114133 9.158354 2.509402 10.477512 10.520471 27 C 8.087820 7.571487 2.481297 9.393149 8.944841 28 C 10.304474 10.148408 3.777946 11.661772 11.525000 29 C 9.405518 8.737007 3.759523 10.694425 10.101098 30 C 10.439446 9.964181 4.269390 11.764697 11.339263 31 C 11.787759 11.184377 5.703649 13.099167 12.550644 32 H 2.731915 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605660 5.458304 5.741873 34 H 2.887871 4.129997 4.747972 4.162402 5.119905 35 H 4.569599 3.850072 4.088662 5.593005 5.005583 36 H 3.391547 3.002030 5.344937 4.173272 3.848723 37 H 4.554643 4.627864 4.298093 5.514636 5.573661 38 H 4.021842 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669594 4.803013 7.064685 4.354998 5.361141 43 H 7.567514 8.338518 2.208185 8.902137 9.583408 44 H 5.752687 4.892442 7.967898 6.315098 5.520071 45 H 9.242162 9.552519 2.738803 10.605491 10.886773 46 H 7.318883 6.606589 2.665639 8.581643 7.970609 47 H 11.238937 11.180435 4.653034 12.603900 12.554989 48 H 9.739584 8.814002 4.626657 10.975823 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780529 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596327 7.929375 0.000000 26 C 8.848200 3.028592 11.093495 1.398905 9.072969 27 C 7.897200 3.766956 9.746090 1.398316 7.685964 28 C 9.869611 4.409652 12.195002 2.419412 9.880139 29 C 9.024041 4.948628 10.978597 2.418901 8.618989 30 C 9.952703 5.211614 12.147110 2.795073 9.676918 31 C 11.175456 6.622376 13.421366 4.229350 10.747265 32 H 4.942144 4.218151 4.817564 5.690650 6.035912 33 H 3.202001 3.834562 6.119973 4.612877 3.872318 34 H 2.647508 4.584999 5.105702 6.003153 4.137294 35 H 6.396330 4.855753 5.746913 4.889900 6.521386 36 H 6.154748 5.777783 4.339029 6.393330 6.578677 37 H 7.004298 4.627604 5.941663 5.361514 7.592478 38 H 3.701544 5.678125 5.130480 5.604608 3.168739 39 H 4.705656 7.289023 3.369156 7.430910 4.301062 40 H 4.995258 8.488577 2.159434 9.961149 6.273249 41 H 5.779848 9.434883 2.139224 9.848309 5.540070 42 H 1.080634 6.926508 5.144345 8.160132 3.147575 43 H 7.610355 1.079206 9.807584 2.942074 8.491257 44 H 3.132766 8.509973 6.183727 8.503892 1.080562 45 H 9.030816 2.733195 11.338001 2.159269 9.483318 46 H 7.265168 4.026330 8.837775 2.141366 6.942102 47 H 10.738954 5.071798 13.186822 3.402283 10.811002 48 H 9.324022 5.888745 11.129043 3.401798 8.685187 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714941 4.877244 6.800929 6.111583 6.975169 34 H 7.044308 6.433058 8.253254 7.736673 8.562639 35 H 6.212253 4.690081 7.152699 5.873130 7.010999 36 H 7.674937 6.365821 8.732598 7.602636 8.704875 37 H 6.501431 5.569691 7.601682 6.818362 7.743723 38 H 6.939706 5.223825 7.781760 6.292928 7.503826 39 H 8.818118 7.022834 9.700394 8.095754 9.382642 40 H 11.127629 10.211740 12.360977 11.540411 12.554150 41 H 11.225877 9.498059 12.158842 10.577500 11.867479 42 H 9.157757 8.441520 10.260378 9.624735 10.476416 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647185 8.110072 10.342897 8.920603 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292616 3.274575 0.000000 34 H 9.925548 2.612027 1.778364 0.000000 35 H 8.257588 3.057096 4.236961 4.729414 0.000000 36 H 9.988272 2.501875 4.715126 4.538871 1.774128 37 H 9.058902 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590202 3.468254 3.464098 39 H 10.533629 4.296510 4.529729 4.590443 3.534869 40 H 13.915556 4.479596 6.133071 4.638600 6.465428 41 H 13.016410 5.775432 6.598262 6.122232 5.566824 42 H 11.746170 4.901635 3.585896 2.547583 6.828767 43 H 6.629021 5.152921 4.678671 5.370253 5.910133 44 H 10.984929 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840424 5.934022 7.074778 6.670519 46 H 4.598004 5.564143 4.373602 5.917243 3.842639 47 H 2.671442 8.952584 7.697062 9.098701 8.168293 48 H 2.673004 8.039927 6.590102 8.252898 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982725 6.165455 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422509 7.178467 4.529587 5.371305 4.634891 43 H 6.812818 5.587283 6.673644 8.349923 9.327423 44 H 7.261957 8.341004 3.693476 4.687900 7.088111 45 H 7.980178 6.702371 7.475577 9.324002 11.166254 46 H 5.540261 4.967498 4.298727 6.001539 9.453436 47 H 9.715423 8.509996 8.816638 10.758852 13.264935 48 H 7.851201 7.238173 6.365999 8.066122 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807359 4.162743 9.320951 0.000000 45 H 11.662263 9.216697 2.261777 10.139970 0.000000 46 H 8.478405 7.876649 4.774549 7.340668 4.286962 47 H 13.210009 11.081639 4.705399 11.281220 2.454514 48 H 10.520685 10.016825 6.327694 8.865425 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422280783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3151 2915. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000304 -0.000001379 -0.000000938 2 9 0.000000170 -0.000001133 -0.000000227 3 9 -0.000000090 0.000000398 0.000000003 4 8 -0.000000161 0.000000658 0.000000259 5 7 -0.000000164 -0.000000453 0.000001372 6 7 0.000000020 -0.000000074 -0.000000628 7 7 -0.000000105 0.000000139 0.000001623 8 7 -0.000000181 -0.000000634 0.000002398 9 7 -0.000000315 0.000001277 -0.000000021 10 6 -0.000000025 -0.000000013 0.000000012 11 6 0.000000074 -0.000000189 -0.000000738 12 6 0.000000051 -0.000000628 0.000000558 13 6 -0.000000063 0.000000091 0.000000057 14 6 0.000000058 0.000000464 -0.000001273 15 6 0.000000195 -0.000000434 -0.000000815 16 6 0.000000121 -0.000000429 -0.000000207 17 6 -0.000000094 0.000000777 0.000000241 18 6 0.000000086 -0.000000410 -0.000000697 19 6 0.000000070 -0.000000378 -0.000000100 20 6 -0.000000123 0.000000894 0.000000147 21 6 -0.000000001 -0.000000882 0.000001769 22 6 0.000000275 -0.000001227 -0.000000837 23 6 -0.000000041 0.000000289 0.000000046 24 6 0.000000112 -0.000000091 -0.000000534 25 6 -0.000000199 0.000000068 0.000002297 26 6 0.000000079 -0.000000433 -0.000000688 27 6 -0.000000132 0.000000589 -0.000000280 28 6 0.000000013 -0.000000106 -0.000000379 29 6 -0.000000246 0.000000971 -0.000000302 30 6 -0.000000155 0.000000607 -0.000000261 31 6 0.000000295 0.000001164 -0.000000376 32 1 0.000000191 -0.000000649 -0.000000923 33 1 0.000000057 -0.000000629 0.000000647 34 1 0.000000125 -0.000001146 0.000000414 35 1 -0.000000039 0.000000902 -0.000001083 36 1 0.000000036 0.000000652 -0.000001271 37 1 0.000000124 0.000000304 -0.000001823 38 1 -0.000000147 0.000000663 0.000000800 39 1 -0.000000200 0.000001223 0.000000286 40 1 0.000000139 -0.000000838 -0.000000236 41 1 -0.000000238 0.000001412 0.000000270 42 1 0.000000065 -0.000001415 0.000001534 43 1 0.000000314 -0.000001602 -0.000000962 44 1 -0.000000317 0.000000480 0.000002705 45 1 0.000000218 -0.000000925 -0.000000904 46 1 -0.000000102 0.000000840 -0.000000241 47 1 0.000000142 -0.000000279 -0.000000651 48 1 -0.000000196 0.000001515 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000739 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 0.000000066 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.68D-11 DEPred=-1.38D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.04024650D-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: 0.34253 0.65747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 0.00000 2.06384 R29 2.61093 0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 -0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91676 0.00000 -0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 -0.00000 0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 0.00000 1.94215 A26 1.90867 0.00000 -0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 0.00000 2.14193 A28 2.11084 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 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1.92902 A55 2.14370 0.00000 -0.00000 0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 -0.00000 0.00000 -0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 0.00000 2.08423 A62 2.13007 -0.00000 -0.00000 0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 0.00000 2.12356 A64 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A65 2.07484 0.00000 -0.00000 0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 -0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 -0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A73 2.07306 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.278888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756059 2.566259 2 9 0 -3.543383 -1.064396 1.751916 3 9 0 -7.013216 -1.084963 -1.384352 4 8 0 -0.862906 0.247616 -1.285226 5 7 0 -2.102865 2.038669 0.692642 6 7 0 1.537949 -1.033562 0.245859 7 7 0 -1.813327 2.731635 -0.432854 8 7 0 -3.461673 3.752064 0.709162 9 7 0 8.616651 1.011325 -1.643869 10 6 0 -1.550181 -0.226183 -0.152432 11 6 0 -0.892477 -1.580428 0.255433 12 6 0 -1.404840 0.801800 0.992789 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804407 -2.536393 -0.938022 15 6 0 0.471521 -1.408345 0.874412 16 6 0 -3.957969 -0.864482 0.476858 17 6 0 -3.518058 -0.274826 -1.772118 18 6 0 2.642584 -0.990286 1.071785 19 6 0 -5.295655 -1.082358 0.208400 20 6 0 -4.853718 -0.481087 -2.094472 21 6 0 -3.089153 2.662012 1.353799 22 6 0 2.397833 -1.348099 2.366194 23 6 0 -5.720262 -0.881226 -1.093546 24 6 0 3.937130 -0.570122 0.504536 25 6 0 -2.655616 3.746364 -0.377863 26 6 0 5.120660 -0.636167 1.247387 27 6 0 3.989603 -0.091612 -0.808310 28 6 0 6.324531 -0.230057 0.700046 29 6 0 5.189457 0.316138 -1.365572 30 6 0 6.364500 0.249915 -0.612536 31 6 0 7.610708 0.671241 -1.184028 32 1 0 -1.541913 -2.019590 1.017010 33 1 0 -0.345654 1.026700 1.126247 34 1 0 -1.811774 0.414549 1.925210 35 1 0 -0.142165 -2.124428 -1.698786 36 1 0 -1.790167 -2.697942 -1.378316 37 1 0 -0.409414 -3.502332 -0.615981 38 1 0 -1.040494 1.204238 -1.362693 39 1 0 -2.815919 0.030289 -2.537549 40 1 0 -5.977901 -1.396751 0.987561 41 1 0 -5.224074 -0.337063 -3.102019 42 1 0 -3.493216 2.294098 2.286077 43 1 0 3.083715 -1.388988 3.198407 44 1 0 -2.683389 4.505148 -1.146687 45 1 0 5.108733 -1.015421 2.262801 46 1 0 3.073010 -0.043920 -1.382752 47 1 0 7.237116 -0.285471 1.282089 48 1 0 5.221899 0.687632 -2.383310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099211 3.581363 6.179201 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784741 7 N 5.971786 4.709157 6.520017 2.792881 1.353061 8 N 7.173324 4.928722 6.355556 4.797117 2.186860 9 N 9.348713 12.794781 15.771954 9.517031 11.019199 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691353 2.938082 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910165 14 C 3.908881 4.111513 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451993 17 C 6.257884 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223685 9.963737 4.401859 5.642482 19 C 6.516367 2.335213 2.342410 4.863025 4.491013 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972005 3.775041 6.077464 4.213067 1.341063 22 C 1.717333 5.979622 10.134282 5.148941 5.875990 23 C 7.477731 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599891 11.123985 5.187705 6.581999 25 C 7.105369 5.335494 6.583573 4.034644 2.089913 26 C 4.708383 8.689280 12.424107 6.557306 7.722811 27 C 4.970610 8.015419 11.062577 4.887675 6.626396 28 C 6.081072 9.958830 13.526681 7.471863 8.727439 29 C 6.287752 9.374813 12.282861 6.053285 7.770542 30 C 6.763471 10.270550 13.466287 7.258644 8.752108 31 C 8.193882 11.663874 14.730361 8.484800 9.987254 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316582 3.871643 7.430923 2.586451 2.073617 34 H 3.412142 2.283808 6.344820 3.351883 2.059544 35 H 4.371215 4.959769 6.956343 2.513384 5.186005 36 H 4.780917 3.942156 5.466441 3.089465 5.179008 37 H 3.808042 4.623012 7.074198 3.836100 5.939946 38 H 5.232230 4.594773 6.396430 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869905 40 H 6.911905 2.573242 2.606734 5.833754 5.187002 41 H 8.350652 5.187911 2.590514 4.760501 5.457609 42 H 5.866582 3.401077 6.105777 4.884754 2.130107 43 H 2.453443 6.790886 11.092436 6.193324 6.702858 44 H 8.044869 6.337295 7.074831 4.632486 3.131080 45 H 4.439776 8.667325 12.658919 7.060045 7.987491 46 H 4.895009 7.392170 10.139810 3.947903 5.952656 47 H 6.782488 10.818810 14.519679 8.513851 9.642838 48 H 7.109292 9.848851 12.403147 6.198730 8.058470 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606619 10.640041 12.606916 0.000000 10 C 3.216683 2.982712 4.496954 10.349893 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547742 2.433840 3.607640 10.364659 1.545770 13 C 4.662616 3.414851 4.395576 11.798540 1.534867 14 C 3.024352 5.387507 7.022747 10.091623 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284754 4.648954 12.889422 2.569216 17 C 5.496464 3.706553 4.730304 12.203351 2.549174 18 C 1.379944 5.997647 7.738432 6.860810 4.434167 19 C 6.833881 5.204263 5.194794 14.190373 3.858991 20 C 6.829040 4.725096 5.264763 13.560280 3.840554 21 C 6.024523 2.196521 1.320053 12.195763 3.602616 22 C 2.309579 6.497135 7.942999 7.766672 4.815494 23 C 7.382333 5.362221 5.460618 14.471754 4.324852 24 C 2.457185 6.696868 8.571199 5.386515 5.537191 25 C 6.389265 1.319905 1.353287 11.668214 4.129641 26 C 3.741229 7.889580 9.654155 4.826546 6.828448 27 C 2.830043 6.464185 8.520451 4.829514 5.580098 28 C 4.874759 8.733832 10.565376 3.505536 7.920722 29 C 4.213301 7.466162 9.536885 3.508047 6.869392 30 C 5.067518 8.547986 10.515018 2.591444 7.942326 31 C 6.467559 9.675842 11.647886 1.157166 9.262367 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927067 2.737090 4.160667 9.380655 2.157689 34 H 4.017200 3.305957 3.916624 11.038411 2.189878 35 H 2.791848 5.289302 7.165928 9.303377 2.824368 36 H 4.060106 5.511328 6.982412 11.051292 2.769472 37 H 3.260340 6.392718 7.981138 10.143940 3.499911 38 H 3.774064 1.948028 4.079964 9.663164 1.941808 39 H 5.275917 3.568220 4.980938 11.509333 2.712315 40 H 7.561087 6.033641 5.737527 15.024121 4.719589 41 H 7.577490 5.307969 5.861068 13.982490 4.712732 42 H 6.367765 3.225841 2.147864 12.796049 4.009181 43 H 3.351606 7.358438 8.687282 7.734502 5.835515 44 H 7.101844 2.100456 2.148729 11.838281 4.965702 45 H 4.101083 8.319970 9.929480 5.628077 7.127229 46 H 2.447075 5.699324 7.841408 5.649220 4.787568 47 H 5.840712 9.693012 11.449630 3.485115 8.903818 48 H 4.842161 7.581334 9.713833 3.489397 7.188390 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427127 5.906566 4.279195 2.219739 19 C 4.431508 4.393604 2.446737 4.857964 5.814651 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618915 6.123392 5.429182 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536895 7.038969 5.331919 3.584672 25 C 5.646630 3.480457 4.222435 6.573719 6.157776 26 C 6.167124 6.686907 8.335222 6.594944 4.727564 27 C 5.213715 5.756923 7.038789 5.382964 4.116095 28 C 7.355705 7.803436 9.433173 7.669694 5.972981 29 C 6.573777 7.020149 8.305220 6.651777 5.500027 30 C 7.534404 7.952628 9.423996 7.698225 6.299844 31 C 8.913260 9.275542 10.725579 9.009083 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772056 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141137 5.074105 3.422019 5.636639 6.450425 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928324 6.399856 5.605357 43 H 4.950541 5.459985 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000550 45 H 6.353211 6.880542 8.607972 6.893754 4.856516 46 H 4.557367 5.139025 6.185364 4.630828 3.704618 47 H 8.295856 8.714888 10.420342 8.640697 6.870250 48 H 7.035102 7.438061 8.547817 6.985668 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736312 4.310491 6.802325 4.494540 4.988320 22 C 6.648285 7.298993 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800652 1.474503 9.251724 9.167430 25 C 4.866885 4.342547 7.253155 5.534443 5.064558 26 C 9.114129 9.158353 2.509402 10.477509 10.520470 27 C 8.087823 7.571490 2.481297 9.393151 8.944844 28 C 10.304471 10.148407 3.777946 11.661769 11.525000 29 C 9.405520 8.737009 3.759524 10.694427 10.101101 30 C 10.439445 9.964182 4.269390 11.764697 11.339264 31 C 11.787759 11.184378 5.703650 13.099166 12.550645 32 H 2.731916 3.837784 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887871 4.129997 4.747968 4.162402 5.119906 35 H 4.569601 3.850073 4.088663 5.593008 5.005584 36 H 3.391549 3.002029 5.344938 4.173275 3.848723 37 H 4.554645 4.627863 4.298095 5.514638 5.573661 38 H 4.021841 2.914374 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669591 4.803013 7.064681 4.354995 5.361141 43 H 7.567513 8.338518 2.208185 8.902135 9.583408 44 H 5.752685 4.892442 7.967898 6.315094 5.520070 45 H 9.242157 9.552517 2.738803 10.605486 10.886771 46 H 7.318889 6.606595 2.665639 8.581648 7.970614 47 H 11.238932 11.180432 4.653034 12.603896 12.554988 48 H 9.739589 8.814007 4.626657 10.975826 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046460 8.836924 0.000000 24 C 7.780526 2.537805 9.793664 0.000000 25 C 2.088642 7.682496 5.596324 7.929374 0.000000 26 C 8.848183 3.028591 11.093494 1.398905 9.072953 27 C 7.897211 3.766957 9.746092 1.398316 7.685979 28 C 9.869596 4.409652 12.195000 2.419412 9.880124 29 C 9.024051 4.948629 10.978600 2.418901 8.619002 30 C 9.952700 5.211615 12.147111 2.795073 9.676916 31 C 11.175453 6.622377 13.421367 4.229350 10.747264 32 H 4.942143 4.218151 4.817564 5.690650 6.035912 33 H 3.202002 3.834561 6.119973 4.612873 3.872318 34 H 2.647508 4.584996 5.105702 6.003148 4.137294 35 H 6.396329 4.855753 5.746915 4.889902 6.521386 36 H 6.154748 5.777783 4.339032 6.393331 6.578676 37 H 7.004297 4.627604 5.941664 5.361516 7.592478 38 H 3.701545 5.678126 5.130480 5.604608 3.168740 39 H 4.705657 7.289023 3.369156 7.430911 4.301064 40 H 4.995253 8.488575 2.159434 9.961148 6.273245 41 H 5.779848 9.434882 2.139224 9.848310 5.540070 42 H 1.080634 6.926505 5.144343 8.160127 3.147575 43 H 7.610354 1.079206 9.807583 2.942074 8.491258 44 H 3.132766 8.509973 6.183724 8.503891 1.080562 45 H 9.030789 2.733194 11.337998 2.159269 9.483292 46 H 7.265193 4.026332 8.837780 2.141366 6.942133 47 H 10.738931 5.071797 13.186820 3.402283 10.810980 48 H 9.324041 5.888747 11.129047 3.401798 8.685211 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714927 4.877252 6.800916 6.111589 6.975165 34 H 7.044295 6.433063 8.253242 7.736677 8.562635 35 H 6.212261 4.690074 7.152706 5.873124 7.011000 36 H 7.674944 6.365815 8.732604 7.602631 8.704876 37 H 6.501443 5.569681 7.601693 6.818355 7.743725 38 H 6.939699 5.223834 7.781754 6.292935 7.503826 39 H 8.818117 7.022838 9.700393 8.095757 9.382643 40 H 11.127626 10.211742 12.360974 11.540413 12.554150 41 H 11.225877 9.498062 12.158842 10.577502 11.867481 42 H 9.157740 8.441530 10.260362 9.624743 10.476412 43 H 2.919309 4.307853 4.252977 5.307684 5.288935 44 H 9.647170 8.110088 10.342883 8.920618 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292612 3.274577 0.000000 34 H 9.925543 2.612027 1.778364 0.000000 35 H 8.257589 3.057096 4.236960 4.729414 0.000000 36 H 9.988272 2.501875 4.715126 4.538871 1.774128 37 H 9.058904 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038251 2.590202 3.468254 3.464098 39 H 10.533630 4.296509 4.529729 4.590444 3.534868 40 H 13.915555 4.479596 6.133071 4.638600 6.465431 41 H 13.016412 5.775431 6.598262 6.122233 5.566825 42 H 11.746166 4.901634 3.585896 2.547582 6.828767 43 H 6.629023 5.152920 4.678671 5.370250 5.910133 44 H 10.984929 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840428 5.934000 7.074758 6.670532 46 H 4.598004 5.564140 4.373622 5.917256 3.842622 47 H 2.671442 8.952586 7.697044 9.098684 8.168303 48 H 2.673004 8.039924 6.590114 8.252907 6.095034 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136755 4.686481 2.431167 0.000000 40 H 4.982729 6.165458 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422508 7.178467 4.529587 5.371306 4.634887 43 H 6.812818 5.587283 6.673646 8.349923 9.327421 44 H 7.261956 8.341004 3.693477 4.687902 7.088106 45 H 7.980190 6.702392 7.475566 9.324000 11.166249 46 H 5.540248 4.967478 4.298746 6.001545 9.453440 47 H 9.715432 8.510012 8.816629 10.758850 13.264931 48 H 7.851191 7.238158 6.366012 8.066127 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479564 7.592990 0.000000 44 H 5.807358 4.162743 9.320953 0.000000 45 H 11.662262 9.216669 2.261772 10.139944 0.000000 46 H 8.478409 7.876672 4.774552 7.340700 4.286962 47 H 13.210009 11.081615 4.705398 11.281197 2.454514 48 H 10.520689 10.016842 6.327697 8.865452 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423148224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2305 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3510 3294. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000269 -0.000001345 -0.000000993 2 9 0.000000176 -0.000001135 -0.000000253 3 9 -0.000000064 0.000000395 0.000000007 4 8 -0.000000164 0.000000643 0.000000230 5 7 -0.000000090 -0.000000445 0.000001242 6 7 0.000000097 -0.000000120 -0.000000628 7 7 -0.000000191 0.000000104 0.000001714 8 7 -0.000000215 -0.000000499 0.000002356 9 7 -0.000000144 0.000001317 -0.000000098 10 6 0.000000026 0.000000007 0.000000105 11 6 0.000000118 -0.000000199 -0.000000716 12 6 0.000000026 -0.000000571 0.000000558 13 6 0.000000010 0.000000107 0.000000026 14 6 0.000000061 0.000000449 -0.000001267 15 6 0.000000056 -0.000000462 -0.000000748 16 6 0.000000074 -0.000000474 -0.000000058 17 6 -0.000000165 0.000000799 0.000000137 18 6 0.000000186 -0.000000399 -0.000000665 19 6 0.000000018 -0.000000387 -0.000000166 20 6 -0.000000152 0.000000883 0.000000183 21 6 0.000000058 -0.000000969 0.000001772 22 6 0.000000272 -0.000001186 -0.000000895 23 6 0.000000000 0.000000294 0.000000037 24 6 0.000000042 -0.000000083 -0.000000589 25 6 -0.000000139 -0.000000002 0.000002293 26 6 0.000000098 -0.000000458 -0.000000718 27 6 -0.000000053 0.000000648 -0.000000261 28 6 0.000000082 -0.000000077 -0.000000595 29 6 -0.000000120 0.000001000 -0.000000165 30 6 -0.000000053 0.000000645 -0.000000339 31 6 -0.000000202 0.000001008 -0.000000143 32 1 0.000000184 -0.000000644 -0.000000929 33 1 0.000000029 -0.000000641 0.000000644 34 1 0.000000123 -0.000001155 0.000000409 35 1 -0.000000031 0.000000908 -0.000001097 36 1 0.000000021 0.000000649 -0.000001279 37 1 0.000000122 0.000000305 -0.000001823 38 1 -0.000000150 0.000000696 0.000000795 39 1 -0.000000196 0.000001238 0.000000294 40 1 0.000000157 -0.000000847 -0.000000241 41 1 -0.000000227 0.000001416 0.000000287 42 1 0.000000036 -0.000001422 0.000001588 43 1 0.000000325 -0.000001592 -0.000000947 44 1 -0.000000325 0.000000487 0.000002709 45 1 0.000000227 -0.000000994 -0.000000903 46 1 -0.000000103 0.000000906 -0.000000213 47 1 0.000000112 -0.000000353 -0.000000679 48 1 -0.000000221 0.000001553 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 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= -1.41D-11 DEPred=-2.28D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.05778886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 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-3.13509 D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.303764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756044 2.566266 2 9 0 -3.543385 -1.064400 1.751916 3 9 0 -7.013214 -1.084976 -1.384358 4 8 0 -0.862906 0.247617 -1.285224 5 7 0 -2.102871 2.038671 0.692638 6 7 0 1.537950 -1.033559 0.245862 7 7 0 -1.813330 2.731635 -0.432858 8 7 0 -3.461677 3.752068 0.709153 9 7 0 8.616654 1.011315 -1.643874 10 6 0 -1.550182 -0.226182 -0.152429 11 6 0 -0.892476 -1.580425 0.255439 12 6 0 -1.404846 0.801804 0.992790 13 6 0 -3.031914 -0.458061 -0.478803 14 6 0 -0.804405 -2.536393 -0.938013 15 6 0 0.471522 -1.408339 0.874418 16 6 0 -3.957969 -0.864487 0.476857 17 6 0 -3.518056 -0.274828 -1.772119 18 6 0 2.642585 -0.990281 1.071788 19 6 0 -5.295655 -1.082366 0.208397 20 6 0 -4.853716 -0.481093 -2.094474 21 6 0 -3.089159 2.662017 1.353792 22 6 0 2.397834 -1.348087 2.366198 23 6 0 -5.720260 -0.881234 -1.093550 24 6 0 3.937131 -0.570120 0.504536 25 6 0 -2.655618 3.746365 -0.377871 26 6 0 5.120667 -0.636197 1.247375 27 6 0 3.989599 -0.091583 -0.808300 28 6 0 6.324539 -0.230090 0.700033 29 6 0 5.189454 0.316164 -1.365563 30 6 0 6.364501 0.249911 -0.612539 31 6 0 7.610710 0.671234 -1.184032 32 1 0 -1.541911 -2.019586 1.017018 33 1 0 -0.345660 1.026705 1.126252 34 1 0 -1.811783 0.414554 1.925210 35 1 0 -0.142164 -2.124429 -1.698779 36 1 0 -1.790165 -2.697944 -1.378307 37 1 0 -0.409410 -3.502330 -0.615970 38 1 0 -1.040494 1.204238 -1.362691 39 1 0 -2.815917 0.030290 -2.537548 40 1 0 -5.977901 -1.396762 0.987557 41 1 0 -5.224071 -0.337069 -3.102021 42 1 0 -3.493225 2.294105 2.286070 43 1 0 3.083717 -1.388969 3.198412 44 1 0 -2.683389 4.505148 -1.146696 45 1 0 5.108744 -1.015476 2.262780 46 1 0 3.073002 -0.043867 -1.382734 47 1 0 7.237128 -0.285528 1.282067 48 1 0 5.221891 0.687681 -2.383293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628541 4.258001 6.293799 0.000000 5 N 5.099209 3.581369 6.179203 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784745 7 N 5.971783 4.709162 6.520020 2.792880 1.353061 8 N 7.173323 4.928732 6.355564 4.797117 2.186860 9 N 9.348713 12.794786 15.771954 9.517033 11.019209 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355929 2.390868 3.841100 12 C 3.691352 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908882 4.111508 6.391803 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030996 4.306091 16 C 5.219905 1.355589 3.584306 3.731101 3.451997 17 C 6.257885 3.611494 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963738 4.401859 5.642487 19 C 6.516368 2.335213 2.342410 4.863025 4.491017 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972005 3.775050 6.077468 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148940 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123985 5.187706 6.582006 25 C 7.105366 5.335502 6.583579 4.034643 2.089913 26 C 4.708383 8.689288 12.424109 6.557311 7.722833 27 C 4.970610 8.015418 11.062574 4.887670 6.626386 28 C 6.081071 9.958838 13.526683 7.471868 8.727460 29 C 6.287752 9.374813 12.282860 6.053281 7.770535 30 C 6.763470 10.270554 13.466287 7.258645 8.752117 31 C 8.193881 11.663878 14.730361 8.484802 9.987263 32 H 2.772095 2.336312 6.047747 3.301753 4.109665 33 H 3.316577 3.871643 7.430923 2.586452 2.073617 34 H 3.412144 2.283809 6.344818 3.351883 2.059544 35 H 4.371217 4.959765 6.956339 2.513384 5.186005 36 H 4.780918 3.942150 5.466438 3.089466 5.179008 37 H 3.808044 4.623007 7.074196 3.836100 5.939947 38 H 5.232226 4.594775 6.396433 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330193 3.869901 40 H 6.911907 2.573242 2.606735 5.833754 5.187007 41 H 8.350653 5.187911 2.590514 4.760501 5.457607 42 H 5.866585 3.401087 6.105780 4.884755 2.130107 43 H 2.453444 6.790890 11.092439 6.193322 6.702859 44 H 8.044865 6.337303 7.074839 4.632485 3.131080 45 H 4.439775 8.667336 12.658922 7.060052 7.987525 46 H 4.895008 7.392165 10.139805 3.947891 5.952629 47 H 6.782488 10.818820 14.519682 8.513858 9.642868 48 H 7.109291 9.848848 12.403144 6.198723 8.058453 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606619 10.640048 12.606924 0.000000 10 C 3.216684 2.982711 4.496956 10.349897 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547747 2.433840 3.607640 10.364668 1.545770 13 C 4.662617 3.414852 4.395580 11.798542 1.534867 14 C 3.024351 5.387506 7.022748 10.091621 2.551548 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503370 4.284758 4.648962 12.889425 2.569216 17 C 5.496465 3.706552 4.730304 12.203352 2.549174 18 C 1.379944 5.997649 7.738436 6.860809 4.434169 19 C 6.833882 5.204267 5.194804 14.190375 3.858991 20 C 6.829040 4.725096 5.264765 13.560280 3.840554 21 C 6.024528 2.196521 1.320054 12.195773 3.602617 22 C 2.309579 6.497134 7.943000 7.766671 4.815495 23 C 7.382333 5.362223 5.460625 14.471755 4.324852 24 C 2.457185 6.696872 8.571204 5.386514 5.537193 25 C 6.389267 1.319905 1.353287 11.668220 4.129642 26 C 3.741228 7.889600 9.654180 4.826546 6.828455 27 C 2.830045 6.464170 8.520436 4.829514 5.580095 28 C 4.874758 8.733852 10.565401 3.505536 7.920729 29 C 4.213303 7.466151 9.536873 3.508047 6.869391 30 C 5.067518 8.547992 10.515026 2.591444 7.942329 31 C 6.467559 9.675848 11.647894 1.157166 9.262370 32 H 3.324527 4.974928 6.090343 10.929920 2.141021 33 H 2.927074 2.737090 4.160666 9.380667 2.157690 34 H 4.017207 3.305957 3.916625 11.038423 2.189877 35 H 2.791847 5.289301 7.165928 9.303375 2.824368 36 H 4.060105 5.511328 6.982414 11.051290 2.769472 37 H 3.260337 6.392718 7.981139 10.143935 3.499911 38 H 3.774063 1.948026 4.079964 9.663166 1.941808 39 H 5.275917 3.568216 4.980934 11.509333 2.712315 40 H 7.561088 6.033647 5.737538 15.024124 4.719589 41 H 7.577490 5.307968 5.861068 13.982489 4.712732 42 H 6.367772 3.225841 2.147864 12.796061 4.009182 43 H 3.351606 7.358435 8.687282 7.734500 5.835515 44 H 7.101845 2.100456 2.148729 11.838286 4.965703 45 H 4.101080 8.320001 9.929519 5.628078 7.127238 46 H 2.447079 5.699291 7.841374 5.649219 4.787559 47 H 5.840710 9.693040 11.449666 3.485115 8.903827 48 H 4.842163 7.581311 9.713807 3.489397 7.188385 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839544 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427133 5.906567 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857960 5.814651 20 C 4.735192 4.803304 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579155 6.194219 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189352 6.518351 24 C 4.940432 5.536902 7.038971 5.331917 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157775 26 C 6.167122 6.686926 8.335227 6.594933 4.727563 27 C 5.213717 5.756918 7.038787 5.382972 4.116096 28 C 7.355704 7.803454 9.433178 7.669685 5.972980 29 C 6.573779 7.020147 8.305219 6.651783 5.500028 30 C 7.534404 7.952636 9.423998 7.698223 6.299844 31 C 8.913261 9.275551 10.725582 9.009081 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833630 4.233314 3.104929 35 H 2.162840 4.171541 3.551870 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772056 3.757181 39 H 3.754304 3.879387 2.126869 3.632155 4.951607 40 H 5.141135 5.074106 3.422019 5.636634 6.450425 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089139 2.874172 3.928327 6.399858 5.605361 43 H 4.950541 5.459986 7.196488 5.791725 3.496410 44 H 6.496733 4.463948 5.020059 7.290914 7.000549 45 H 6.353206 6.880569 8.607979 6.893736 4.856513 46 H 4.557372 5.139007 6.185358 4.630847 3.704621 47 H 8.295854 8.714912 10.420349 8.640683 6.870248 48 H 7.035105 7.438051 8.547813 6.985680 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736319 4.310490 6.802330 4.494547 4.988321 22 C 6.648287 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800652 1.474503 9.251726 9.167430 25 C 4.866892 4.342548 7.253156 5.534451 5.064560 26 C 9.114135 9.158355 2.509402 10.477514 10.520472 27 C 8.087821 7.571487 2.481297 9.393149 8.944841 28 C 10.304477 10.148410 3.777946 11.661774 11.525001 29 C 9.405519 8.737007 3.759523 10.694425 10.101099 30 C 10.439448 9.964182 4.269390 11.764699 11.339264 31 C 11.787762 11.184378 5.703649 13.099168 12.550644 32 H 2.731916 3.837787 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605663 5.458304 5.741872 34 H 2.887870 4.129995 4.747977 4.162401 5.119903 35 H 4.569597 3.850072 4.088662 5.593003 5.005582 36 H 3.391544 3.002031 5.344937 4.173270 3.848723 37 H 4.554642 4.627865 4.298092 5.514635 5.573662 38 H 4.021843 2.914375 4.930281 5.079692 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669598 4.803013 7.064689 4.355002 5.361141 43 H 7.567515 8.338519 2.208185 8.902138 9.583409 44 H 5.752691 4.892442 7.967898 6.315103 5.520073 45 H 9.242165 9.552521 2.738802 10.605493 10.886774 46 H 7.318883 6.606589 2.665639 8.581643 7.970609 47 H 11.238940 11.180437 4.653033 12.603903 12.554991 48 H 9.739585 8.814003 4.626657 10.975823 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046464 8.836926 0.000000 24 C 7.780534 2.537805 9.793665 0.000000 25 C 2.088642 7.682495 5.596330 7.929377 0.000000 26 C 8.848208 3.028592 11.093497 1.398904 9.072975 27 C 7.897200 3.766956 9.746090 1.398316 7.685962 28 C 9.869620 4.409652 12.195003 2.419412 9.880146 29 C 9.024043 4.948627 10.978598 2.418901 8.618988 30 C 9.952709 5.211614 12.147111 2.795073 9.676922 31 C 11.175463 6.622376 13.421367 4.229350 10.747270 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612882 3.872317 34 H 2.647508 4.585003 5.105700 6.003158 4.137294 35 H 6.396330 4.855753 5.746912 4.889900 6.521386 36 H 6.154749 5.777783 4.339028 6.393329 6.578678 37 H 7.004299 4.627604 5.941662 5.361512 7.592478 38 H 3.701544 5.678123 5.130482 5.604608 3.168739 39 H 4.705654 7.289023 3.369156 7.430910 4.301060 40 H 4.995262 8.488578 2.159434 9.961150 6.273254 41 H 5.779847 9.434883 2.139224 9.848309 5.540070 42 H 1.080634 6.926511 5.144346 8.160137 3.147575 43 H 7.610356 1.079206 9.807585 2.942073 8.491256 44 H 3.132766 8.509971 6.183731 8.503893 1.080562 45 H 9.030827 2.733195 11.338002 2.159269 9.483326 46 H 7.265165 4.026330 8.837775 2.141366 6.942096 47 H 10.738965 5.071798 13.186824 3.402283 10.811012 48 H 9.324021 5.888745 11.129043 3.401798 8.685184 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135681 8.073649 7.512902 8.385549 33 H 5.714949 4.877246 6.800937 6.111587 6.975175 34 H 7.044317 6.433061 8.253263 7.736677 8.562646 35 H 6.212250 4.690083 7.152696 5.873131 7.010998 36 H 7.674934 6.365823 8.732595 7.602637 8.704874 37 H 6.501425 5.569692 7.601677 6.818363 7.743720 38 H 6.939708 5.223824 7.781763 6.292927 7.503828 39 H 8.818119 7.022834 9.700395 8.095754 9.382642 40 H 11.127631 10.211741 12.360979 11.540412 12.554152 41 H 11.225878 9.498059 12.158842 10.577500 11.867480 42 H 9.157766 8.441521 10.260387 9.624738 10.476423 43 H 2.919311 4.307850 4.252978 5.307680 5.288933 44 H 9.647191 8.110069 10.342903 8.920602 10.012826 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292623 3.274574 0.000000 34 H 9.925555 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236963 4.729414 0.000000 36 H 9.988271 2.501875 4.715127 4.538870 1.774128 37 H 9.058899 2.479464 4.852995 4.875062 1.772712 38 H 8.669449 4.038252 2.590202 3.468253 3.464098 39 H 10.533630 4.296512 4.529728 4.590442 3.534869 40 H 13.915558 4.479596 6.133071 4.638599 6.465426 41 H 13.016411 5.775435 6.598262 6.122230 5.566824 42 H 11.746177 4.901638 3.585895 2.547583 6.828769 43 H 6.629021 5.152921 4.678670 5.370257 5.910134 44 H 10.984933 6.968270 4.767686 5.189341 7.121370 45 H 4.580975 6.840422 5.934031 7.074788 6.670514 46 H 4.598004 5.564144 4.373601 5.917243 3.842644 47 H 2.671442 8.952583 7.697072 9.098711 8.168289 48 H 2.673004 8.039927 6.590104 8.252900 6.095047 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136760 4.686485 2.431167 0.000000 40 H 4.982722 6.165453 6.055316 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422510 7.178469 4.529587 5.371303 4.634896 43 H 6.812818 5.587284 6.673642 8.349923 9.327425 44 H 7.261958 8.341005 3.693476 4.687898 7.088116 45 H 7.980173 6.702363 7.475580 9.324003 11.166256 46 H 5.540265 4.967503 4.298723 6.001538 9.453436 47 H 9.715419 8.509989 8.816642 10.758853 13.264937 48 H 7.851203 7.238175 6.365998 8.066122 11.880357 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592995 0.000000 44 H 5.807359 4.162743 9.320949 0.000000 45 H 11.662264 9.216709 2.261778 10.139978 0.000000 46 H 8.478404 7.876647 4.774548 7.340660 4.286961 47 H 13.210010 11.081652 4.705399 11.281229 2.454514 48 H 10.520685 10.016826 6.327693 8.865421 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420122159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1278 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000343 -0.000001398 -0.000000899 2 9 0.000000179 -0.000001135 -0.000000246 3 9 -0.000000066 0.000000393 0.000000015 4 8 -0.000000108 0.000000664 0.000000307 5 7 -0.000000137 -0.000000612 0.000001513 6 7 -0.000000014 -0.000000033 -0.000000674 7 7 -0.000000012 0.000000198 0.000001458 8 7 -0.000000002 -0.000000808 0.000002392 9 7 -0.000000209 0.000001329 -0.000000065 10 6 -0.000000059 -0.000000011 -0.000000117 11 6 0.000000046 -0.000000196 -0.000000739 12 6 0.000000069 -0.000000730 0.000000593 13 6 -0.000000100 0.000000108 0.000000089 14 6 0.000000053 0.000000483 -0.000001271 15 6 0.000000271 -0.000000417 -0.000000828 16 6 0.000000104 -0.000000424 -0.000000233 17 6 -0.000000045 0.000000755 0.000000293 18 6 -0.000000049 -0.000000501 -0.000000747 19 6 0.000000179 -0.000000383 -0.000000013 20 6 -0.000000091 0.000000905 0.000000131 21 6 -0.000000189 -0.000000618 0.000001746 22 6 0.000000238 -0.000001209 -0.000000756 23 6 -0.000000149 0.000000295 -0.000000019 24 6 0.000000139 -0.000000093 -0.000000509 25 6 -0.000000410 0.000000205 0.000002376 26 6 0.000000240 -0.000000410 -0.000000652 27 6 -0.000000083 0.000000630 -0.000000405 28 6 0.000000049 -0.000000016 -0.000000621 29 6 0.000000001 0.000000983 -0.000000202 30 6 -0.000000057 0.000000650 -0.000000294 31 6 -0.000000165 0.000000972 -0.000000160 32 1 0.000000173 -0.000000645 -0.000000921 33 1 0.000000092 -0.000000617 0.000000644 34 1 0.000000124 -0.000001138 0.000000425 35 1 -0.000000039 0.000000898 -0.000001081 36 1 0.000000046 0.000000653 -0.000001266 37 1 0.000000126 0.000000309 -0.000001819 38 1 -0.000000179 0.000000643 0.000000800 39 1 -0.000000217 0.000001221 0.000000280 40 1 0.000000113 -0.000000842 -0.000000244 41 1 -0.000000244 0.000001417 0.000000261 42 1 0.000000125 -0.000001439 0.000001493 43 1 0.000000306 -0.000001595 -0.000000948 44 1 -0.000000290 0.000000439 0.000002716 45 1 0.000000203 -0.000000936 -0.000000905 46 1 -0.000000147 0.000000847 -0.000000234 47 1 0.000000074 -0.000000296 -0.000000673 48 1 -0.000000229 0.000001504 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000066 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= 3.82D-11 DEPred=-5.30D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.67425800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 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-0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 -0.00000 0.00000 0.00001 0.00001 -0.90062 D31 1.26410 0.00000 0.00000 0.00001 0.00001 1.26410 D32 -2.97024 -0.00000 0.00000 0.00001 0.00001 -2.97023 D33 -2.96997 -0.00000 0.00000 0.00001 0.00001 -2.96996 D34 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80524 D35 1.24360 -0.00000 0.00000 0.00001 0.00001 1.24361 D36 1.19270 0.00000 0.00000 0.00001 0.00001 1.19271 D37 -2.92576 0.00000 0.00000 0.00001 0.00001 -2.92576 D38 -0.87692 -0.00000 0.00000 0.00001 0.00001 -0.87691 D39 1.17505 0.00000 0.00000 0.00001 0.00001 1.17505 D40 -0.91070 0.00000 0.00000 0.00001 0.00001 -0.91070 D41 -3.01252 0.00000 0.00000 0.00001 0.00001 -3.01251 D42 -3.05806 0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00001 0.00001 1.13938 D44 -0.96244 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 0.00001 0.00001 -0.94852 D46 -3.03427 0.00000 0.00000 0.00001 0.00001 -3.03427 D47 1.14710 0.00000 0.00000 0.00001 0.00001 1.14710 D48 -3.08592 0.00000 0.00000 0.00001 0.00001 -3.08591 D49 0.06223 0.00000 0.00000 0.00001 0.00001 0.06223 D50 1.13955 -0.00000 0.00000 0.00001 0.00001 1.13956 D51 -1.99548 -0.00000 0.00000 0.00001 0.00001 -1.99548 D52 -0.97790 0.00000 0.00000 0.00001 0.00001 -0.97789 D53 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 D54 1.12322 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07202 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 0.00000 0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 0.00001 0.00001 1.94740 D64 -1.22154 -0.00000 0.00000 0.00001 0.00001 -1.22154 D65 -2.15748 -0.00000 0.00000 0.00001 0.00001 -2.15747 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0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00001 -0.00001 -3.13308 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D89 -3.02420 -0.00000 0.00000 -0.00009 -0.00009 -3.02429 D90 0.11828 -0.00000 0.00000 -0.00008 -0.00008 0.11819 D91 0.12375 -0.00000 0.00000 -0.00009 -0.00009 0.12366 D92 -3.01696 -0.00000 0.00000 -0.00009 -0.00009 -3.01704 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000048 0.000004 NO Predicted change in Energy=-4.314564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756083 2.566247 2 9 0 -3.543382 -1.064390 1.751917 3 9 0 -7.013222 -1.084942 -1.384344 4 8 0 -0.862908 0.247617 -1.285231 5 7 0 -2.102857 2.038663 0.692649 6 7 0 1.537948 -1.033567 0.245852 7 7 0 -1.813324 2.731634 -0.432845 8 7 0 -3.461667 3.752057 0.709181 9 7 0 8.616648 1.011339 -1.643862 10 6 0 -1.550180 -0.226186 -0.152436 11 6 0 -0.892479 -1.580433 0.255421 12 6 0 -1.404831 0.801793 0.992788 13 6 0 -3.031915 -0.458055 -0.478804 14 6 0 -0.804409 -2.536393 -0.938038 15 6 0 0.471520 -1.408356 0.874403 16 6 0 -3.957969 -0.864474 0.476859 17 6 0 -3.518060 -0.274820 -1.772118 18 6 0 2.642582 -0.990295 1.071781 19 6 0 -5.295657 -1.082344 0.208404 20 6 0 -4.853722 -0.481076 -2.094469 21 6 0 -3.089143 2.662004 1.353812 22 6 0 2.397830 -1.348119 2.366186 23 6 0 -5.720265 -0.881210 -1.093541 24 6 0 3.937128 -0.570124 0.504535 25 6 0 -2.655613 3.746362 -0.377847 26 6 0 5.120648 -0.636110 1.247408 27 6 0 3.989611 -0.091668 -0.808330 28 6 0 6.324519 -0.229997 0.700069 29 6 0 5.189466 0.316085 -1.365590 30 6 0 6.364497 0.249920 -0.612533 31 6 0 7.610705 0.671250 -1.184023 32 1 0 -1.541916 -2.019598 1.016997 33 1 0 -0.345644 1.026691 1.126240 34 1 0 -1.811760 0.414540 1.925210 35 1 0 -0.142166 -2.124426 -1.698800 36 1 0 -1.790169 -2.697938 -1.378333 37 1 0 -0.409418 -3.502335 -0.616001 38 1 0 -1.040495 1.204239 -1.362694 39 1 0 -2.815921 0.030292 -2.537550 40 1 0 -5.977903 -1.396734 0.987567 41 1 0 -5.224079 -0.337050 -3.102015 42 1 0 -3.493202 2.294084 2.286090 43 1 0 3.083712 -1.389018 3.198399 44 1 0 -2.683390 4.505149 -1.146668 45 1 0 5.108714 -1.015316 2.262839 46 1 0 3.073026 -0.044019 -1.382788 47 1 0 7.237095 -0.285362 1.282130 48 1 0 5.221915 0.687537 -2.383343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729054 4.677215 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099212 3.581354 6.179199 2.942335 0.000000 6 N 2.557395 5.299915 8.705325 3.122460 4.784735 7 N 5.971791 4.709149 6.520011 2.792883 1.353061 8 N 7.173324 4.928705 6.355545 4.797117 2.186860 9 N 9.348714 12.794776 15.771955 9.517030 11.019186 10 C 3.870986 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087570 6.355929 2.390869 3.841100 12 C 3.691354 2.938080 6.376878 2.406276 1.451610 13 C 5.019698 2.367564 4.130835 2.419274 2.910164 14 C 3.908880 4.111523 6.391812 2.806185 5.027549 15 C 1.748212 4.124049 7.824825 3.031000 4.306088 16 C 5.219902 1.355589 3.584306 3.731101 3.451987 17 C 6.257882 3.611493 3.608715 2.749515 3.664708 18 C 2.536379 6.223682 9.963737 4.401861 5.642474 19 C 6.516364 2.335213 2.342410 4.863025 4.491008 20 C 7.393013 4.105110 2.352099 4.136721 4.656648 21 C 5.972004 3.775027 6.077458 4.213068 1.341063 22 C 1.717332 5.979618 10.134280 5.148945 5.875986 23 C 7.477729 3.587340 1.340824 4.990483 4.980139 24 C 3.983456 7.599887 11.123986 5.187707 6.581988 25 C 7.105372 5.335481 6.583562 4.034645 2.089913 26 C 4.708383 8.689267 12.424104 6.557299 7.722771 27 C 4.970612 8.015425 11.062582 4.887687 6.626418 28 C 6.081072 9.958818 13.526678 7.471856 8.727401 29 C 6.287754 9.374817 12.282866 6.053294 7.770559 30 C 6.763472 10.270545 13.466288 7.258644 8.752096 31 C 8.193883 11.663869 14.730362 8.484799 9.987242 32 H 2.772095 2.336321 6.047744 3.301753 4.109665 33 H 3.316589 3.871643 7.430924 2.586448 2.073617 34 H 3.412137 2.283808 6.344825 3.351882 2.059544 35 H 4.371214 4.959778 6.956351 2.513383 5.186005 36 H 4.780916 3.942169 5.466449 3.089462 5.179009 37 H 3.808040 4.623023 7.074204 3.836099 5.939946 38 H 5.232235 4.594771 6.396427 0.976045 2.459535 39 H 6.472753 4.486319 4.493435 2.330192 3.869910 40 H 6.911903 2.573242 2.606734 5.833753 5.186995 41 H 8.350649 5.187911 2.590514 4.760500 5.457611 42 H 5.866577 3.401060 6.105772 4.884753 2.130106 43 H 2.453443 6.790881 11.092433 6.193329 6.702856 44 H 8.044874 6.337282 7.074818 4.632488 3.131079 45 H 4.439776 8.667307 12.658915 7.060033 7.987430 46 H 4.895010 7.392184 10.139818 3.947929 5.952711 47 H 6.782489 10.818793 14.519674 8.513839 9.642784 48 H 7.109294 9.848860 12.403155 6.198745 8.058508 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640032 12.606904 0.000000 10 C 3.216681 2.982712 4.496953 10.349889 0.000000 11 C 2.491210 4.462689 5.936504 10.037333 1.559778 12 C 3.547733 2.433841 3.607639 10.364645 1.545770 13 C 4.662616 3.414848 4.395570 11.798537 1.534867 14 C 3.024354 5.387508 7.022746 10.091625 2.551549 15 C 1.293372 4.906009 6.490541 8.862262 2.557185 16 C 5.503368 4.284747 4.648941 12.889419 2.569216 17 C 5.496464 3.706554 4.730303 12.203351 2.549173 18 C 1.379944 5.997645 7.738426 6.860810 4.434165 19 C 6.833882 5.204255 5.194779 14.190371 3.858991 20 C 6.829041 4.725095 5.264759 13.560281 3.840553 21 C 6.024516 2.196522 1.320053 12.195748 3.602614 22 C 2.309579 6.497136 7.942995 7.766674 4.815494 23 C 7.382334 5.362215 5.460608 14.471755 4.324852 24 C 2.457185 6.696863 8.571190 5.386515 5.537188 25 C 6.389263 1.319905 1.353287 11.668206 4.129640 26 C 3.741233 7.889545 9.654109 4.826546 6.828437 27 C 2.830040 6.464215 8.520482 4.829514 5.580106 28 C 4.874761 8.733798 10.565333 3.505536 7.920711 29 C 4.213299 7.466187 9.536911 3.508047 6.869398 30 C 5.067518 8.547979 10.515008 2.591444 7.942322 31 C 6.467559 9.675834 11.647876 1.157166 9.262363 32 H 3.324527 4.974928 6.090337 10.929921 2.141021 33 H 2.927057 2.737090 4.160668 9.380638 2.157689 34 H 4.017188 3.305957 3.916624 11.038393 2.189878 35 H 2.791850 5.289303 7.165928 9.303379 2.824369 36 H 4.060108 5.511328 6.982411 11.051293 2.769473 37 H 3.260344 6.392719 7.981136 10.143945 3.499912 38 H 3.774065 1.948030 4.079966 9.663161 1.941807 39 H 5.275918 3.568225 4.980942 11.509334 2.712314 40 H 7.561088 6.033632 5.737508 15.024119 4.719589 41 H 7.577491 5.307969 5.861067 13.982492 4.712732 42 H 6.367755 3.225841 2.147864 12.796031 4.009178 43 H 3.351606 7.358442 8.687281 7.734506 5.835515 44 H 7.101844 2.100456 2.148729 11.838276 4.965702 45 H 4.101090 8.319913 9.929407 5.628077 7.127212 46 H 2.447068 5.699391 7.841476 5.649219 4.787587 47 H 5.840716 9.692961 11.449565 3.485115 8.903802 48 H 4.842157 7.581382 9.713886 3.489397 7.188401 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901632 3.874054 2.487046 0.000000 16 C 3.155767 3.092110 1.391419 3.839555 4.480426 17 C 3.564999 3.642738 1.393762 3.629642 4.919931 18 C 3.675780 4.427118 5.906564 4.279198 2.219740 19 C 4.431510 4.393604 2.446737 4.857973 5.814651 20 C 4.735190 4.803307 2.435136 4.686000 6.167029 21 C 4.902047 2.535276 3.618912 6.123391 5.429179 22 C 3.916048 4.579146 6.194216 4.752286 2.437154 23 C 5.061239 5.080181 2.790017 5.189360 6.518350 24 C 4.940433 5.536883 7.038968 5.331923 3.584672 25 C 5.646630 3.480457 4.222430 6.573719 6.157777 26 C 6.167129 6.686873 8.335214 6.594964 4.727567 27 C 5.213712 5.756936 7.038796 5.382949 4.116093 28 C 7.355708 7.803405 9.433165 7.669711 5.972983 29 C 6.573774 7.020157 8.305226 6.651764 5.500025 30 C 7.534404 7.952615 9.423994 7.698228 6.299845 31 C 8.913260 9.275529 10.725577 9.009086 7.715559 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802580 1.090994 3.463624 4.143342 2.580821 34 H 2.759201 1.088562 2.833634 4.233314 3.104917 35 H 2.162840 4.171538 3.551877 1.089514 2.740572 36 H 2.173435 4.244858 2.714436 1.091641 3.442830 37 H 2.164816 4.701549 4.020442 1.092139 2.717002 38 H 3.224066 2.417229 2.740480 3.772054 3.757185 39 H 3.754299 3.879391 2.126869 3.632148 4.951606 40 H 5.141140 5.074104 3.422019 5.636649 6.450426 41 H 5.619710 5.714108 3.420740 5.390120 7.028473 42 H 5.089132 2.874170 3.928320 6.399853 5.605350 43 H 4.950540 5.459981 7.196486 5.791723 3.496410 44 H 6.496733 4.463948 5.020050 7.290913 7.000552 45 H 6.353219 6.880493 8.607960 6.893788 4.856522 46 H 4.557360 5.139063 6.185379 4.630792 3.704614 47 H 8.295861 8.714845 10.420330 8.640722 6.870253 48 H 7.035096 7.438083 8.547827 6.985643 6.129595 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781081 7.985582 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736302 4.310492 6.802315 4.494530 4.988320 22 C 6.648282 7.298992 1.365074 7.994773 8.557699 23 C 2.360535 2.382831 8.639313 1.384128 1.383062 24 C 7.900630 7.800652 1.474503 9.251723 9.167431 25 C 4.866874 4.342547 7.253152 5.534430 5.064554 26 C 9.114120 9.158348 2.509403 10.477503 10.520467 27 C 8.087829 7.571496 2.481297 9.393157 8.944850 28 C 10.304462 10.148402 3.777947 11.661763 11.524997 29 C 9.405525 8.737015 3.759524 10.694431 10.101107 30 C 10.439443 9.964182 4.269391 11.764695 11.339265 31 C 11.787756 11.184378 5.703650 13.099165 12.550646 32 H 2.731918 3.837780 4.309581 3.952574 4.797534 33 H 4.128813 4.489837 3.605647 5.458304 5.741873 34 H 2.887873 4.130001 4.747953 4.162405 5.119910 35 H 4.569609 3.850075 4.088666 5.593016 5.005589 36 H 3.391560 3.002028 5.344940 4.173287 3.848725 37 H 4.554653 4.627862 4.298099 5.514647 5.573662 38 H 4.021838 2.914373 4.930284 5.079686 4.232787 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669580 4.803014 7.064668 4.354985 5.361141 43 H 7.567509 8.338517 2.208185 8.902131 9.583406 44 H 5.752673 4.892440 7.967898 6.315080 5.520064 45 H 9.242144 9.552510 2.738805 10.605476 10.886766 46 H 7.318902 6.606607 2.665638 8.581659 7.970624 47 H 11.238919 11.180425 4.653035 12.603886 12.554983 48 H 9.739598 8.814016 4.626658 10.975835 10.147294 21 22 23 24 25 21 C 0.000000 22 C 6.871161 0.000000 23 C 5.046455 8.836922 0.000000 24 C 7.780514 2.537806 9.793665 0.000000 25 C 2.088642 7.682497 5.596314 7.929369 0.000000 26 C 8.848138 3.028590 11.093490 1.398905 9.072913 27 C 7.897235 3.766960 9.746098 1.398316 7.686013 28 C 9.869553 4.409652 12.194997 2.419412 9.880086 29 C 9.024070 4.948632 10.978605 2.418901 8.619031 30 C 9.952687 5.211616 12.147111 2.795074 9.676910 31 C 11.175439 6.622379 13.421367 4.229351 10.747257 32 H 4.942140 4.218150 4.817562 5.690651 6.035910 33 H 3.202003 3.834559 6.119974 4.612859 3.872318 34 H 2.647508 4.584984 5.105707 6.003131 4.137294 35 H 6.396329 4.855753 5.746923 4.889905 6.521387 36 H 6.154748 5.777783 4.339039 6.393334 6.578675 37 H 7.004295 4.627605 5.941670 5.361522 7.592478 38 H 3.701546 5.678130 5.130477 5.604608 3.168742 39 H 4.705662 7.289023 3.369156 7.430912 4.301069 40 H 4.995240 8.488572 2.159433 9.961146 6.273229 41 H 5.779850 9.434881 2.139224 9.848311 5.540069 42 H 1.080634 6.926494 5.144338 8.160112 3.147575 43 H 7.610349 1.079206 9.807581 2.942075 8.491262 44 H 3.132766 8.509976 6.183712 8.503889 1.080562 45 H 9.030718 2.733190 11.337992 2.159269 9.483227 46 H 7.265250 4.026335 8.837790 2.141366 6.942205 47 H 10.738869 5.071796 13.186813 3.402283 10.810921 48 H 9.324083 5.888750 11.129055 3.401798 8.685268 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808589 6.135676 8.073655 7.512898 8.385550 33 H 5.714887 4.877266 6.800879 6.111597 6.975149 34 H 7.044257 6.433070 8.253207 7.736680 8.562618 35 H 6.212281 4.690056 7.152723 5.873110 7.011003 36 H 7.674962 6.365800 8.732620 7.602618 8.704878 37 H 6.501474 5.569659 7.601720 6.818337 7.743730 38 H 6.939683 5.223855 7.781738 6.292951 7.503824 39 H 8.818114 7.022845 9.700390 8.095764 9.382644 40 H 11.127619 10.211747 12.360967 11.540417 12.554148 41 H 11.225876 9.498068 12.158841 10.577508 11.867483 42 H 9.157691 8.441548 10.260316 9.624758 10.476395 43 H 2.919305 4.307859 4.252977 5.307690 5.288939 44 H 9.647132 8.110126 10.342846 8.920653 10.012819 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292595 3.274581 0.000000 34 H 9.925526 2.612029 1.778364 0.000000 35 H 8.257591 3.057097 4.236956 4.729412 0.000000 36 H 9.988274 2.501875 4.715125 4.538874 1.774128 37 H 9.058909 2.479463 4.852994 4.875061 1.772712 38 H 8.669444 4.038251 2.590200 3.468254 3.464098 39 H 10.533632 4.296504 4.529729 4.590448 3.534867 40 H 13.915553 4.479599 6.133072 4.638603 6.465441 41 H 13.016414 5.775427 6.598262 6.122238 5.566828 42 H 11.746149 4.901630 3.585897 2.547581 6.828765 43 H 6.629026 5.152919 4.678672 5.370240 5.910133 44 H 10.984925 6.968267 4.767687 5.189341 7.121372 45 H 4.580974 6.840437 5.933942 7.074704 6.670566 46 H 4.598005 5.564133 4.373665 5.917285 3.842580 47 H 2.671442 8.952592 7.696994 9.098637 8.168328 48 H 2.673004 8.039919 6.590137 8.252923 6.095006 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136748 4.686476 2.431168 0.000000 40 H 4.982743 6.165469 6.055310 4.945804 0.000000 41 H 4.509613 6.275369 4.785727 2.500557 4.291370 42 H 6.422508 7.178463 4.529587 5.371310 4.634873 43 H 6.812817 5.587281 6.673652 8.349924 9.327417 44 H 7.261954 8.341004 3.693479 4.687906 7.088088 45 H 7.980222 6.702445 7.475539 9.323995 11.166238 46 H 5.540215 4.967427 4.298791 6.001558 9.453451 47 H 9.715456 8.510052 8.816604 10.758845 13.264920 48 H 7.851167 7.238124 6.366041 8.066137 11.880368 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479563 7.592980 0.000000 44 H 5.807355 4.162743 9.320959 0.000000 45 H 11.662260 9.216595 2.261760 10.139880 0.000000 46 H 8.478418 7.876721 4.774559 7.340777 4.286962 47 H 13.210006 11.081550 4.705394 11.281139 2.454513 48 H 10.520697 10.016879 6.327704 8.865516 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426847643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000158 -0.000001322 -0.000001057 2 9 0.000000215 -0.000001142 -0.000000266 3 9 -0.000000117 0.000000382 -0.000000020 4 8 -0.000000055 0.000000588 0.000000083 5 7 -0.000000041 -0.000000378 0.000001313 6 7 0.000000209 -0.000000061 -0.000000533 7 7 -0.000000305 0.000000091 0.000001776 8 7 -0.000000158 -0.000000327 0.000002279 9 7 -0.000000119 0.000001290 -0.000000090 10 6 0.000000052 -0.000000044 0.000000352 11 6 0.000000130 -0.000000156 -0.000000752 12 6 0.000000038 -0.000000534 0.000000580 13 6 0.000000034 0.000000059 -0.000000040 14 6 0.000000034 0.000000418 -0.000001287 15 6 0.000000053 -0.000000526 -0.000000608 16 6 0.000000070 -0.000000533 0.000000070 17 6 -0.000000248 0.000000817 0.000000001 18 6 0.000000279 -0.000000470 -0.000000682 19 6 -0.000000118 -0.000000395 -0.000000285 20 6 -0.000000247 0.000000871 0.000000201 21 6 0.000000152 -0.000001227 0.000001629 22 6 0.000000273 -0.000001101 -0.000000995 23 6 0.000000210 0.000000328 0.000000139 24 6 -0.000000006 -0.000000066 -0.000000627 25 6 -0.000000135 -0.000000036 0.000002323 26 6 0.000000079 -0.000000403 -0.000000743 27 6 -0.000000038 0.000000647 -0.000000308 28 6 0.000000010 -0.000000117 -0.000000559 29 6 -0.000000200 0.000000973 -0.000000099 30 6 0.000000016 0.000000649 -0.000000374 31 6 -0.000000282 0.000001041 -0.000000162 32 1 0.000000196 -0.000000622 -0.000000925 33 1 -0.000000052 -0.000000639 0.000000628 34 1 0.000000106 -0.000001169 0.000000428 35 1 -0.000000023 0.000000929 -0.000001104 36 1 -0.000000017 0.000000654 -0.000001290 37 1 0.000000109 0.000000303 -0.000001822 38 1 -0.000000132 0.000000788 0.000000759 39 1 -0.000000178 0.000001236 0.000000304 40 1 0.000000203 -0.000000851 -0.000000225 41 1 -0.000000217 0.000001416 0.000000288 42 1 -0.000000027 -0.000001374 0.000001668 43 1 0.000000348 -0.000001579 -0.000000952 44 1 -0.000000346 0.000000517 0.000002698 45 1 0.000000239 -0.000001045 -0.000000878 46 1 -0.000000047 0.000000943 -0.000000193 47 1 0.000000143 -0.000000400 -0.000000646 48 1 -0.000000248 0.000001579 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002698 RMS 0.000000744 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 0.000000065 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 3.64D-12 DEPred=-4.31D-11 R=-8.43D-02 Trust test=-8.43D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.53192376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52304 0.47696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 0.00000 -0.00000 2.55692 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 -0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 -0.00000 0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 -0.00000 0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 -0.00000 0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A38 2.18890 0.00000 -0.00000 0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 0.00000 0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 -0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 -0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A68 2.15705 -0.00000 -0.00000 0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A73 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0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.688087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756059 2.566256 2 9 0 -3.543383 -1.064399 1.751915 3 9 0 -7.013217 -1.084961 -1.384353 4 8 0 -0.862907 0.247619 -1.285227 5 7 0 -2.102866 2.038668 0.692646 6 7 0 1.537950 -1.033562 0.245857 7 7 0 -1.813330 2.731635 -0.432849 8 7 0 -3.461674 3.752063 0.709171 9 7 0 8.616654 1.011320 -1.643869 10 6 0 -1.550182 -0.226183 -0.152433 11 6 0 -0.892477 -1.580428 0.255429 12 6 0 -1.404841 0.801799 0.992790 13 6 0 -3.031915 -0.458058 -0.478804 14 6 0 -0.804406 -2.536390 -0.938027 15 6 0 0.471521 -1.408346 0.874410 16 6 0 -3.957969 -0.864484 0.476857 17 6 0 -3.518059 -0.274822 -1.772118 18 6 0 2.642584 -0.990286 1.071784 19 6 0 -5.295655 -1.082359 0.208399 20 6 0 -4.853719 -0.481084 -2.094472 21 6 0 -3.089153 2.662010 1.353805 22 6 0 2.397832 -1.348099 2.366192 23 6 0 -5.720262 -0.881224 -1.093546 24 6 0 3.937130 -0.570122 0.504535 25 6 0 -2.655618 3.746365 -0.377856 26 6 0 5.120657 -0.636149 1.247393 27 6 0 3.989607 -0.091631 -0.808317 28 6 0 6.324529 -0.230041 0.700052 29 6 0 5.189462 0.316118 -1.365579 30 6 0 6.364501 0.249912 -0.612537 31 6 0 7.610709 0.671236 -1.184029 32 1 0 -1.541913 -2.019592 1.017006 33 1 0 -0.345654 1.026699 1.126248 34 1 0 -1.811774 0.414546 1.925211 35 1 0 -0.142164 -2.124424 -1.698790 36 1 0 -1.790166 -2.697939 -1.378322 37 1 0 -0.409413 -3.502330 -0.615988 38 1 0 -1.040496 1.204241 -1.362691 39 1 0 -2.815920 0.030295 -2.537549 40 1 0 -5.977901 -1.396754 0.987560 41 1 0 -5.224076 -0.337057 -3.102018 42 1 0 -3.493215 2.294095 2.286083 43 1 0 3.083714 -1.388989 3.198406 44 1 0 -2.683392 4.505150 -1.146678 45 1 0 5.108728 -1.015387 2.262813 46 1 0 3.073017 -0.043951 -1.382765 47 1 0 7.237111 -0.285440 1.282101 48 1 0 5.221907 0.687598 -2.383322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099208 3.581363 6.179201 2.942334 0.000000 6 N 2.557395 5.299916 8.705325 3.122460 4.784742 7 N 5.971784 4.709157 6.520015 2.792881 1.353061 8 N 7.173321 4.928723 6.355557 4.797118 2.186860 9 N 9.348713 12.794782 15.771956 9.517034 11.019204 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691350 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910165 14 C 3.908882 4.111513 6.391807 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219902 1.355589 3.584306 3.731101 3.451993 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223685 9.963737 4.401860 5.642482 19 C 6.516365 2.335213 2.342410 4.863025 4.491013 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972002 3.775043 6.077465 4.213068 1.341063 22 C 1.717333 5.979620 10.134282 5.148941 5.875988 23 C 7.477730 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599891 11.123986 5.187707 6.582000 25 C 7.105366 5.335495 6.583572 4.034644 2.089913 26 C 4.708383 8.689277 12.424107 6.557305 7.722803 27 C 4.970611 8.015423 11.062580 4.887681 6.626409 28 C 6.081072 9.958828 13.526681 7.471862 8.727433 29 C 6.287753 9.374816 12.282865 6.053290 7.770555 30 C 6.763471 10.270551 13.466289 7.258646 8.752112 31 C 8.193882 11.663875 14.730363 8.484802 9.987258 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316580 3.871643 7.430923 2.586451 2.073617 34 H 3.412139 2.283809 6.344820 3.351883 2.059544 35 H 4.371216 4.959769 6.956344 2.513384 5.186006 36 H 4.780918 3.942157 5.466442 3.089464 5.179008 37 H 3.808045 4.623012 7.074199 3.836099 5.939946 38 H 5.232229 4.594774 6.396430 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330193 3.869905 40 H 6.911904 2.573242 2.606734 5.833754 5.187002 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866578 3.401079 6.105779 4.884755 2.130107 43 H 2.453443 6.790884 11.092435 6.193324 6.702856 44 H 8.044866 6.337295 7.074830 4.632487 3.131080 45 H 4.439776 8.667320 12.658918 7.060042 7.987475 46 H 4.895010 7.392177 10.139814 3.947914 5.952680 47 H 6.782488 10.818806 14.519679 8.513849 9.642827 48 H 7.109293 9.848857 12.403151 6.198738 8.058491 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936361 2.250005 0.000000 9 N 7.606619 10.640048 12.606921 0.000000 10 C 3.216683 2.982711 4.496955 10.349895 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547742 2.433841 3.607640 10.364662 1.545770 13 C 4.662617 3.414850 4.395577 11.798542 1.534867 14 C 3.024352 5.387507 7.022748 10.091621 2.551549 15 C 1.293372 4.906008 6.490543 8.862262 2.557185 16 C 5.503369 4.284753 4.648955 12.889424 2.569216 17 C 5.496465 3.706552 4.730305 12.203354 2.549174 18 C 1.379944 5.997648 7.738432 6.860810 4.434167 19 C 6.833882 5.204262 5.194795 14.190374 3.858991 20 C 6.829042 4.725095 5.264764 13.560282 3.840554 21 C 6.024524 2.196521 1.320053 12.195767 3.602616 22 C 2.309579 6.497134 7.942996 7.766672 4.815494 23 C 7.382334 5.362219 5.460619 14.471756 4.324852 24 C 2.457185 6.696871 8.571199 5.386514 5.537192 25 C 6.389267 1.319905 1.353287 11.668221 4.129642 26 C 3.741230 7.889573 9.654144 4.826545 6.828446 27 C 2.830042 6.464200 8.520466 4.829514 5.580103 28 C 4.874759 8.733827 10.565368 3.505536 7.920721 29 C 4.213301 7.466178 9.536900 3.508047 6.869397 30 C 5.067518 8.547992 10.515022 2.591443 7.942328 31 C 6.467559 9.675848 11.647891 1.157166 9.262369 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927068 2.737091 4.160666 9.380658 2.157689 34 H 4.017200 3.305957 3.916624 11.038413 2.189878 35 H 2.791848 5.289302 7.165929 9.303375 2.824369 36 H 4.060106 5.511327 6.982413 11.051290 2.769472 37 H 3.260340 6.392718 7.981138 10.143937 3.499911 38 H 3.774065 1.948028 4.079965 9.663168 1.941808 39 H 5.275919 3.568219 4.980938 11.509336 2.712315 40 H 7.561088 6.033640 5.737528 15.024123 4.719589 41 H 7.577491 5.307967 5.861069 13.982493 4.712732 42 H 6.367766 3.225841 2.147864 12.796052 4.009182 43 H 3.351606 7.358437 8.687279 7.734503 5.835514 44 H 7.101846 2.100456 2.148729 11.838289 4.965703 45 H 4.101085 8.319955 9.929460 5.628077 7.127224 46 H 2.447073 5.699351 7.841435 5.649219 4.787577 47 H 5.840713 9.693002 11.449615 3.485115 8.903815 48 H 4.842160 7.581358 9.713858 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427127 5.906566 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857965 5.814651 20 C 4.735191 4.803305 2.435136 4.686000 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429182 22 C 3.916048 4.579150 6.194217 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189355 6.518350 24 C 4.940433 5.536895 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167126 6.686901 8.335221 6.594949 4.727565 27 C 5.213715 5.756933 7.038794 5.382958 4.116095 28 C 7.355706 7.803432 9.433172 7.669698 5.972981 29 C 6.573777 7.020158 8.305225 6.651771 5.500027 30 C 7.534404 7.952630 9.423998 7.698224 6.299844 31 C 8.913260 9.275545 10.725581 9.009082 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141137 5.074105 3.422019 5.636640 6.450425 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089137 2.874171 3.928326 6.399857 5.605356 43 H 4.950541 5.459983 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020055 7.290914 7.000550 45 H 6.353213 6.880530 8.607969 6.893763 4.856518 46 H 4.557366 5.139043 6.185371 4.630816 3.704617 47 H 8.295858 8.714879 10.420340 8.640703 6.870250 48 H 7.035100 7.438075 8.547823 6.985658 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736313 4.310492 6.802324 4.494542 4.988321 22 C 6.648284 7.298993 1.365074 7.994775 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800653 1.474503 9.251725 9.167432 25 C 4.866885 4.342547 7.253155 5.534443 5.064557 26 C 9.114127 9.158352 2.509402 10.477508 10.520470 27 C 8.087826 7.571494 2.481297 9.393155 8.944847 28 C 10.304470 10.148407 3.777946 11.661769 11.525000 29 C 9.405524 8.737014 3.759524 10.694430 10.101105 30 C 10.439446 9.964184 4.269391 11.764698 11.339266 31 C 11.787760 11.184380 5.703650 13.099168 12.550647 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887871 4.129997 4.747967 4.162402 5.119906 35 H 4.569602 3.850074 4.088664 5.593009 5.005586 36 H 3.391550 3.002029 5.344939 4.173276 3.848724 37 H 4.554645 4.627864 4.298096 5.514639 5.573662 38 H 4.021841 2.914374 4.930283 5.079689 4.232788 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669593 4.803015 7.064680 4.354997 5.361143 43 H 7.567512 8.338518 2.208185 8.902134 9.583407 44 H 5.752684 4.892441 7.967899 6.315093 5.520069 45 H 9.242153 9.552515 2.738804 10.605484 10.886770 46 H 7.318895 6.606601 2.665639 8.581653 7.970619 47 H 11.238929 11.180431 4.653034 12.603894 12.554987 48 H 9.739594 8.814012 4.626657 10.975831 10.147290 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046462 8.836924 0.000000 24 C 7.780526 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596323 7.929376 0.000000 26 C 8.848173 3.028591 11.093493 1.398905 9.072945 27 C 7.897225 3.766958 9.746096 1.398316 7.685995 28 C 9.869588 4.409652 12.195000 2.419412 9.880118 29 C 9.024064 4.948630 10.978603 2.418901 8.619019 30 C 9.952703 5.211615 12.147113 2.795073 9.676922 31 C 11.175457 6.622377 13.421368 4.229350 10.747270 32 H 4.942144 4.218150 4.817564 5.690650 6.035912 33 H 3.202001 3.834559 6.119973 4.612874 3.872318 34 H 2.647508 4.584993 5.105702 6.003148 4.137294 35 H 6.396330 4.855754 5.746917 4.889902 6.521387 36 H 6.154749 5.777783 4.339033 6.393331 6.578677 37 H 7.004298 4.627606 5.941665 5.361516 7.592478 38 H 3.701546 5.678125 5.130479 5.604610 3.168740 39 H 4.705658 7.289023 3.369156 7.430912 4.301064 40 H 4.995255 8.488574 2.159434 9.961148 6.273244 41 H 5.779849 9.434882 2.139224 9.848311 5.540069 42 H 1.080634 6.926501 5.144345 8.160127 3.147575 43 H 7.610350 1.079206 9.807583 2.942074 8.491257 44 H 3.132766 8.509972 6.183723 8.503894 1.080562 45 H 9.030769 2.733192 11.337997 2.159269 9.483274 46 H 7.265217 4.026333 8.837784 2.141366 6.942161 47 H 10.738917 5.071797 13.186819 3.402283 10.810967 48 H 9.324062 5.888748 11.129051 3.401798 8.685238 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385549 33 H 5.714919 4.877263 6.800910 6.111599 6.975167 34 H 7.044288 6.433072 8.253237 7.736685 8.562636 35 H 6.212266 4.690066 7.152709 5.873118 7.010999 36 H 7.674949 6.365809 8.732608 7.602625 8.704875 37 H 6.501451 5.569672 7.601698 6.818346 7.743723 38 H 6.939696 5.223844 7.781752 6.292944 7.503829 39 H 8.818117 7.022842 9.700394 8.095762 9.382645 40 H 11.127624 10.211745 12.360973 11.540416 12.554151 41 H 11.225878 9.498065 12.158843 10.577506 11.867483 42 H 9.157729 8.441541 10.260353 9.624755 10.476414 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647162 8.110105 10.342877 8.920636 10.012829 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292615 3.274577 0.000000 34 H 9.925545 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236960 4.729413 0.000000 36 H 9.988271 2.501875 4.715126 4.538871 1.774128 37 H 9.058901 2.479463 4.852995 4.875062 1.772712 38 H 8.669450 4.038252 2.590202 3.468254 3.464098 39 H 10.533633 4.296509 4.529729 4.590444 3.534869 40 H 13.915557 4.479596 6.133071 4.638600 6.465432 41 H 13.016414 5.775431 6.598262 6.122233 5.566826 42 H 11.746169 4.901635 3.585895 2.547582 6.828768 43 H 6.629023 5.152920 4.678670 5.370248 5.910134 44 H 10.984936 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840430 5.933985 7.074746 6.670542 46 H 4.598004 5.564138 4.373643 5.917271 3.842607 47 H 2.671442 8.952587 7.697034 9.098675 8.168309 48 H 2.673004 8.039923 6.590130 8.252919 6.095023 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136755 4.686482 2.431167 0.000000 40 H 4.982730 6.165458 6.055314 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422510 7.178468 4.529588 5.371308 4.634889 43 H 6.812818 5.587284 6.673646 8.349923 9.327420 44 H 7.261956 8.341005 3.693477 4.687901 7.088105 45 H 7.980199 6.702407 7.475559 9.323999 11.166246 46 H 5.540236 4.967459 4.298764 6.001551 9.453445 47 H 9.715438 8.510021 8.816624 10.758850 13.264928 48 H 7.851181 7.238144 6.366026 8.066132 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479564 7.592985 0.000000 44 H 5.807357 4.162743 9.320952 0.000000 45 H 11.662262 9.216649 2.261768 10.139926 0.000000 46 H 8.478413 7.876694 4.774554 7.340729 4.286962 47 H 13.210009 11.081601 4.705396 11.281184 2.454513 48 H 10.520693 10.016862 6.327698 8.865481 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422182943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3576. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3576. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1621 968. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000298 -0.000001351 -0.000000976 2 9 0.000000172 -0.000001135 -0.000000262 3 9 -0.000000092 0.000000386 0.000000001 4 8 -0.000000156 0.000000676 0.000000264 5 7 -0.000000158 -0.000000377 0.000001275 6 7 0.000000012 -0.000000091 -0.000000648 7 7 -0.000000180 0.000000103 0.000001724 8 7 -0.000000254 -0.000000530 0.000002450 9 7 -0.000000203 0.000001303 -0.000000071 10 6 -0.000000029 0.000000008 0.000000032 11 6 0.000000103 -0.000000199 -0.000000729 12 6 0.000000027 -0.000000577 0.000000563 13 6 -0.000000059 0.000000092 0.000000029 14 6 0.000000058 0.000000457 -0.000001271 15 6 0.000000154 -0.000000452 -0.000000774 16 6 0.000000141 -0.000000441 -0.000000145 17 6 -0.000000095 0.000000786 0.000000241 18 6 0.000000121 -0.000000437 -0.000000692 19 6 0.000000067 -0.000000392 -0.000000105 20 6 -0.000000127 0.000000895 0.000000155 21 6 0.000000078 -0.000001024 0.000001783 22 6 0.000000253 -0.000001198 -0.000000821 23 6 -0.000000029 0.000000298 0.000000021 24 6 0.000000106 -0.000000083 -0.000000543 25 6 -0.000000074 -0.000000013 0.000002201 26 6 0.000000128 -0.000000456 -0.000000693 27 6 -0.000000095 0.000000646 -0.000000301 28 6 0.000000045 -0.000000095 -0.000000547 29 6 -0.000000114 0.000001011 -0.000000209 30 6 -0.000000060 0.000000642 -0.000000321 31 6 -0.000000079 0.000001041 -0.000000203 32 1 0.000000189 -0.000000643 -0.000000927 33 1 0.000000032 -0.000000640 0.000000646 34 1 0.000000127 -0.000001153 0.000000415 35 1 -0.000000040 0.000000901 -0.000001085 36 1 0.000000036 0.000000652 -0.000001271 37 1 0.000000122 0.000000310 -0.000001824 38 1 -0.000000147 0.000000655 0.000000795 39 1 -0.000000213 0.000001228 0.000000295 40 1 0.000000138 -0.000000848 -0.000000235 41 1 -0.000000235 0.000001415 0.000000276 42 1 0.000000053 -0.000001408 0.000001553 43 1 0.000000318 -0.000001591 -0.000000954 44 1 -0.000000330 0.000000510 0.000002691 45 1 0.000000220 -0.000000975 -0.000000916 46 1 -0.000000119 0.000000889 -0.000000223 47 1 0.000000115 -0.000000336 -0.000000671 48 1 -0.000000224 0.000001543 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000740 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 0.000000019 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= -3.23D-11 DEPred=-2.69D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.48670562D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 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0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 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0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A74 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 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0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.512882D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756054 2.566259 2 9 0 -3.543385 -1.064401 1.751914 3 9 0 -7.013215 -1.084965 -1.384357 4 8 0 -0.862907 0.247621 -1.285224 5 7 0 -2.102869 2.038668 0.692647 6 7 0 1.537950 -1.033561 0.245858 7 7 0 -1.813331 2.731636 -0.432848 8 7 0 -3.461677 3.752064 0.709170 9 7 0 8.616655 1.011314 -1.643873 10 6 0 -1.550182 -0.226182 -0.152431 11 6 0 -0.892477 -1.580426 0.255432 12 6 0 -1.404843 0.801800 0.992792 13 6 0 -3.031915 -0.458058 -0.478804 14 6 0 -0.804405 -2.536389 -0.938024 15 6 0 0.471522 -1.408343 0.874412 16 6 0 -3.957969 -0.864485 0.476855 17 6 0 -3.518057 -0.274822 -1.772119 18 6 0 2.642584 -0.990284 1.071785 19 6 0 -5.295655 -1.082362 0.208396 20 6 0 -4.853717 -0.481084 -2.094474 21 6 0 -3.089157 2.662011 1.353805 22 6 0 2.397833 -1.348095 2.366194 23 6 0 -5.720261 -0.881227 -1.093550 24 6 0 3.937131 -0.570121 0.504535 25 6 0 -2.655619 3.746366 -0.377855 26 6 0 5.120659 -0.636154 1.247391 27 6 0 3.989607 -0.091627 -0.808316 28 6 0 6.324531 -0.230047 0.700049 29 6 0 5.189462 0.316120 -1.365579 30 6 0 6.364502 0.249909 -0.612539 31 6 0 7.610710 0.671232 -1.184032 32 1 0 -1.541912 -2.019590 1.017009 33 1 0 -0.345657 1.026701 1.126252 34 1 0 -1.811778 0.414547 1.925212 35 1 0 -0.142164 -2.124423 -1.698788 36 1 0 -1.790165 -2.697939 -1.378318 37 1 0 -0.409411 -3.502329 -0.615985 38 1 0 -1.040495 1.204243 -1.362688 39 1 0 -2.815918 0.030296 -2.537548 40 1 0 -5.977901 -1.396759 0.987556 41 1 0 -5.224073 -0.337058 -3.102020 42 1 0 -3.493220 2.294095 2.286082 43 1 0 3.083715 -1.388984 3.198407 44 1 0 -2.683392 4.505152 -1.146677 45 1 0 5.108730 -1.015395 2.262809 46 1 0 3.073016 -0.043944 -1.382762 47 1 0 7.237114 -0.285450 1.282096 48 1 0 5.221906 0.687602 -2.383321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099207 3.581365 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705325 3.122459 4.784744 7 N 5.971783 4.709158 6.520017 2.792881 1.353061 8 N 7.173320 4.928725 6.355560 4.797117 2.186860 9 N 9.348713 12.794785 15.771955 9.517034 11.019209 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691350 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910165 14 C 3.908883 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451994 17 C 6.257883 3.611493 3.608715 2.749516 3.664705 18 C 2.536379 6.223687 9.963737 4.401859 5.642484 19 C 6.516367 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972002 3.775044 6.077466 4.213068 1.341063 22 C 1.717332 5.979623 10.134283 5.148940 5.875989 23 C 7.477731 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599893 11.123986 5.187707 6.582003 25 C 7.105365 5.335497 6.583575 4.034644 2.089913 26 C 4.708383 8.689280 12.424107 6.557305 7.722809 27 C 4.970611 8.015425 11.062578 4.887680 6.626410 28 C 6.081072 9.958832 13.526681 7.471863 8.727439 29 C 6.287753 9.374818 12.282863 6.053290 7.770557 30 C 6.763471 10.270554 13.466288 7.258646 8.752116 31 C 8.193882 11.663878 14.730362 8.484803 9.987264 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316578 3.871643 7.430923 2.586451 2.073617 34 H 3.412140 2.283809 6.344820 3.351883 2.059544 35 H 4.371217 4.959768 6.956342 2.513384 5.186006 36 H 4.780918 3.942154 5.466440 3.089466 5.179008 37 H 3.808045 4.623011 7.074198 3.836100 5.939946 38 H 5.232227 4.594774 6.396431 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330193 3.869904 40 H 6.911906 2.573242 2.606735 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760500 5.457608 42 H 5.866580 3.401081 6.105779 4.884755 2.130107 43 H 2.453443 6.790887 11.092437 6.193323 6.702857 44 H 8.044865 6.337297 7.074833 4.632486 3.131079 45 H 4.439776 8.667324 12.658919 7.060042 7.987483 46 H 4.895010 7.392177 10.139812 3.947912 5.952678 47 H 6.782488 10.818810 14.519679 8.513849 9.642835 48 H 7.109293 9.848858 12.403149 6.198737 8.058492 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640051 12.606927 0.000000 10 C 3.216684 2.982712 4.496955 10.349897 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364667 1.545770 13 C 4.662618 3.414851 4.395578 11.798542 1.534867 14 C 3.024351 5.387507 7.022748 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503370 4.284755 4.648957 12.889425 2.569216 17 C 5.496465 3.706552 4.730305 12.203353 2.549174 18 C 1.379944 5.997648 7.738434 6.860810 4.434168 19 C 6.833882 5.204263 5.194798 14.190375 3.858991 20 C 6.829041 4.725096 5.264764 13.560281 3.840554 21 C 6.024526 2.196521 1.320053 12.195774 3.602616 22 C 2.309579 6.497133 7.942997 7.766672 4.815494 23 C 7.382334 5.362221 5.460621 14.471756 4.324852 24 C 2.457185 6.696872 8.571203 5.386514 5.537193 25 C 6.389267 1.319905 1.353287 11.668225 4.129642 26 C 3.741230 7.889577 9.654151 4.826546 6.828448 27 C 2.830043 6.464200 8.520467 4.829514 5.580103 28 C 4.874759 8.733832 10.565375 3.505536 7.920722 29 C 4.213301 7.466178 9.536902 3.508047 6.869398 30 C 5.067518 8.547994 10.515027 2.591443 7.942329 31 C 6.467559 9.675851 11.647897 1.157166 9.262371 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927072 2.737090 4.160666 9.380665 2.157690 34 H 4.017203 3.305957 3.916624 11.038419 2.189878 35 H 2.791847 5.289302 7.165928 9.303374 2.824368 36 H 4.060106 5.511328 6.982413 11.051289 2.769472 37 H 3.260338 6.392718 7.981139 10.143933 3.499911 38 H 3.774064 1.948027 4.079965 9.663169 1.941808 39 H 5.275918 3.568218 4.980937 11.509334 2.712315 40 H 7.561088 6.033642 5.737531 15.024124 4.719589 41 H 7.577490 5.307968 5.861069 13.982490 4.712732 42 H 6.367769 3.225841 2.147864 12.796060 4.009181 43 H 3.351606 7.358436 8.687280 7.734502 5.835514 44 H 7.101846 2.100456 2.148729 11.838292 4.965703 45 H 4.101084 8.319960 9.929468 5.628077 7.127226 46 H 2.447074 5.699348 7.841432 5.649219 4.787576 47 H 5.840713 9.693007 11.449624 3.485115 8.903817 48 H 4.842160 7.581357 9.713858 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675780 4.427129 5.906566 4.279195 2.219739 19 C 4.431508 4.393604 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429183 22 C 3.916048 4.579151 6.194218 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518351 24 C 4.940433 5.536899 7.038971 5.331918 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167125 6.686906 8.335222 6.594946 4.727565 27 C 5.213715 5.756935 7.038793 5.382958 4.116095 28 C 7.355706 7.803437 9.433173 7.669695 5.972981 29 C 6.573777 7.020161 8.305225 6.651771 5.500027 30 C 7.534404 7.952635 9.423998 7.698222 6.299845 31 C 8.913260 9.275550 10.725582 9.009080 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879388 2.126868 3.632153 4.951607 40 H 5.141136 5.074105 3.422019 5.636638 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089137 2.874171 3.928326 6.399857 5.605358 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000550 45 H 6.353212 6.880536 8.607971 6.893760 4.856517 46 H 4.557366 5.139043 6.185370 4.630817 3.704618 47 H 8.295857 8.714886 10.420341 8.640700 6.870250 48 H 7.035101 7.438077 8.547823 6.985659 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736315 4.310492 6.802327 4.494543 4.988321 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251726 9.167431 25 C 4.866887 4.342548 7.253155 5.534446 5.064558 26 C 9.114129 9.158352 2.509402 10.477510 10.520470 27 C 8.087827 7.571492 2.481297 9.393154 8.944846 28 C 10.304472 10.148407 3.777946 11.661770 11.525000 29 C 9.405525 8.737012 3.759524 10.694430 10.101103 30 C 10.439448 9.964183 4.269391 11.764699 11.339265 31 C 11.787762 11.184379 5.703650 13.099169 12.550646 32 H 2.731916 3.837786 4.309580 3.952574 4.797539 33 H 4.128813 4.489837 3.605659 5.458304 5.741872 34 H 2.887871 4.129997 4.747971 4.162402 5.119905 35 H 4.569600 3.850073 4.088663 5.593006 5.005584 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298094 5.514638 5.573662 38 H 4.021842 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669594 4.803014 7.064684 4.354998 5.361142 43 H 7.567513 8.338518 2.208185 8.902136 9.583408 44 H 5.752687 4.892442 7.967899 6.315097 5.520071 45 H 9.242156 9.552516 2.738804 10.605486 10.886770 46 H 7.318895 6.606599 2.665639 8.581652 7.970616 47 H 11.238932 11.180431 4.653034 12.603896 12.554987 48 H 9.739594 8.814011 4.626658 10.975831 10.147288 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596326 7.929377 0.000000 26 C 8.848180 3.028591 11.093494 1.398905 9.072949 27 C 7.897226 3.766958 9.746095 1.398316 7.685995 28 C 9.869595 4.409652 12.195001 2.419412 9.880123 29 C 9.024067 4.948629 10.978602 2.418901 8.619019 30 C 9.952709 5.211615 12.147112 2.795073 9.676925 31 C 11.175463 6.622377 13.421368 4.229350 10.747274 32 H 4.942144 4.218150 4.817565 5.690650 6.035912 33 H 3.202001 3.834560 6.119973 4.612878 3.872317 34 H 2.647508 4.584997 5.105702 6.003153 4.137294 35 H 6.396330 4.855754 5.746914 4.889901 6.521387 36 H 6.154749 5.777783 4.339031 6.393330 6.578678 37 H 7.004298 4.627605 5.941664 5.361514 7.592478 38 H 3.701545 5.678123 5.130480 5.604609 3.168740 39 H 4.705657 7.289022 3.369156 7.430911 4.301063 40 H 4.995257 8.488577 2.159434 9.961150 6.273248 41 H 5.779849 9.434882 2.139224 9.848310 5.540070 42 H 1.080634 6.926505 5.144345 8.160132 3.147575 43 H 7.610353 1.079206 9.807584 2.942074 8.491256 44 H 3.132766 8.509971 6.183726 8.503894 1.080562 45 H 9.030778 2.733193 11.337998 2.159269 9.483280 46 H 7.265216 4.026332 8.837783 2.141366 6.942157 47 H 10.738926 5.071797 13.186820 3.402283 10.810973 48 H 9.324064 5.888748 11.129050 3.401798 8.685236 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385549 33 H 5.714926 4.877266 6.800917 6.111603 6.975173 34 H 7.044295 6.433075 8.253244 7.736689 8.562642 35 H 6.212264 4.690067 7.152707 5.873118 7.010998 36 H 7.674946 6.365810 8.732605 7.602626 8.704874 37 H 6.501446 5.569671 7.601694 6.818345 7.743720 38 H 6.939697 5.223842 7.781753 6.292943 7.503829 39 H 8.818116 7.022840 9.700393 8.095759 9.382644 40 H 11.127627 10.211746 12.360975 11.540416 12.554152 41 H 11.225877 9.498063 12.158841 10.577503 11.867481 42 H 9.157737 8.441544 10.260362 9.624759 10.476420 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647165 8.110103 10.342881 8.920636 10.012831 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292621 3.274576 0.000000 34 H 9.925551 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236961 4.729414 0.000000 36 H 9.988270 2.501875 4.715126 4.538871 1.774128 37 H 9.058898 2.479464 4.852995 4.875062 1.772712 38 H 8.669451 4.038252 2.590202 3.468254 3.464098 39 H 10.533631 4.296510 4.529728 4.590443 3.534868 40 H 13.915558 4.479597 6.133071 4.638600 6.465429 41 H 13.016412 5.775433 6.598262 6.122232 5.566824 42 H 11.746176 4.901636 3.585895 2.547582 6.828768 43 H 6.629023 5.152920 4.678670 5.370251 5.910134 44 H 10.984939 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840429 5.933992 7.074753 6.670539 46 H 4.598004 5.564139 4.373643 5.917272 3.842609 47 H 2.671442 8.952587 7.697041 9.098683 8.168307 48 H 2.673004 8.039923 6.590133 8.252922 6.095024 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686483 2.431167 0.000000 40 H 4.982727 6.165457 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422509 7.178468 4.529587 5.371306 4.634890 43 H 6.812818 5.587284 6.673644 8.349922 9.327423 44 H 7.261957 8.341005 3.693477 4.687901 7.088109 45 H 7.980196 6.702401 7.475560 9.323998 11.166249 46 H 5.540238 4.967461 4.298761 6.001548 9.453445 47 H 9.715435 8.510015 8.816625 10.758849 13.264931 48 H 7.851182 7.238144 6.366025 8.066130 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479564 7.592989 0.000000 44 H 5.807358 4.162743 9.320950 0.000000 45 H 11.662262 9.216659 2.261769 10.139931 0.000000 46 H 8.478410 7.876693 4.774553 7.340725 4.286962 47 H 13.210008 11.081611 4.705397 11.281190 2.454513 48 H 10.520690 10.016864 6.327698 8.865478 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420822850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000298 -0.000001373 -0.000000982 2 9 0.000000187 -0.000001131 -0.000000254 3 9 -0.000000090 0.000000399 0.000000016 4 8 -0.000000119 0.000000675 0.000000254 5 7 -0.000000092 -0.000000441 0.000001321 6 7 0.000000027 -0.000000046 -0.000000641 7 7 -0.000000212 0.000000103 0.000001714 8 7 -0.000000190 -0.000000522 0.000002425 9 7 -0.000000162 0.000001347 -0.000000072 10 6 -0.000000038 -0.000000010 0.000000035 11 6 0.000000075 -0.000000173 -0.000000727 12 6 0.000000037 -0.000000614 0.000000609 13 6 -0.000000075 0.000000089 0.000000013 14 6 0.000000048 0.000000462 -0.000001277 15 6 0.000000178 -0.000000472 -0.000000751 16 6 0.000000119 -0.000000448 -0.000000167 17 6 -0.000000065 0.000000760 0.000000262 18 6 0.000000071 -0.000000488 -0.000000699 19 6 0.000000101 -0.000000382 -0.000000062 20 6 -0.000000131 0.000000892 0.000000143 21 6 0.000000077 -0.000000987 0.000001748 22 6 0.000000242 -0.000001182 -0.000000819 23 6 -0.000000059 0.000000303 0.000000004 24 6 0.000000106 -0.000000091 -0.000000553 25 6 -0.000000173 0.000000042 0.000002207 26 6 0.000000211 -0.000000395 -0.000000683 27 6 -0.000000056 0.000000628 -0.000000393 28 6 0.000000044 -0.000000014 -0.000000653 29 6 -0.000000010 0.000000977 -0.000000144 30 6 -0.000000023 0.000000659 -0.000000315 31 6 -0.000000288 0.000000941 -0.000000127 32 1 0.000000185 -0.000000636 -0.000000933 33 1 0.000000028 -0.000000639 0.000000637 34 1 0.000000138 -0.000001142 0.000000402 35 1 -0.000000033 0.000000904 -0.000001086 36 1 0.000000033 0.000000653 -0.000001274 37 1 0.000000121 0.000000304 -0.000001821 38 1 -0.000000161 0.000000652 0.000000785 39 1 -0.000000217 0.000001219 0.000000285 40 1 0.000000131 -0.000000841 -0.000000240 41 1 -0.000000242 0.000001416 0.000000266 42 1 0.000000065 -0.000001400 0.000001555 43 1 0.000000319 -0.000001588 -0.000000951 44 1 -0.000000334 0.000000489 0.000002708 45 1 0.000000211 -0.000000977 -0.000000898 46 1 -0.000000126 0.000000881 -0.000000217 47 1 0.000000082 -0.000000332 -0.000000676 48 1 -0.000000240 0.000001532 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.61995637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12367 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13134 -0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 0.00000 0.00000 -0.00000 -0.00000 -2.80332 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 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1.14710 D48 -3.08592 0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13956 -0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99548 -0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97789 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 0.00000 0.00000 -0.97876 D56 -3.06949 -0.00000 0.00000 0.00000 0.00000 -3.06948 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07201 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10919 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01847 D60 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 0.00000 0.00000 0.00000 0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 D64 -1.22154 0.00000 0.00000 0.00001 0.00001 -1.22154 D65 -2.15748 -0.00000 0.00000 0.00000 0.00000 -2.15747 D66 0.95677 0.00000 0.00000 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0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D87 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D88 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D89 -3.02424 -0.00000 0.00000 -0.00004 -0.00004 -3.02428 D90 0.11824 -0.00000 0.00000 -0.00004 -0.00004 0.11820 D91 0.12370 -0.00000 0.00000 -0.00004 -0.00004 0.12367 D92 -3.01700 -0.00000 0.00000 -0.00004 -0.00004 -3.01703 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D103 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12770 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.018809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741696 -1.756082 2.566244 2 9 0 -3.543376 -1.064394 1.751918 3 9 0 -7.013226 -1.084943 -1.384332 4 8 0 -0.862910 0.247613 -1.285238 5 7 0 -2.102855 2.038663 0.692643 6 7 0 1.537948 -1.033568 0.245851 7 7 0 -1.813328 2.731629 -0.432856 8 7 0 -3.461657 3.752063 0.709181 9 7 0 8.616650 1.011343 -1.643852 10 6 0 -1.550181 -0.226188 -0.152440 11 6 0 -0.892479 -1.580435 0.255418 12 6 0 -1.404830 0.801793 0.992782 13 6 0 -3.031916 -0.458057 -0.478805 14 6 0 -0.804409 -2.536394 -0.938042 15 6 0 0.471519 -1.408357 0.874400 16 6 0 -3.957967 -0.864477 0.476861 17 6 0 -3.518065 -0.274821 -1.772117 18 6 0 2.642581 -0.990295 1.071780 19 6 0 -5.295656 -1.082346 0.208411 20 6 0 -4.853729 -0.481077 -2.094464 21 6 0 -3.089132 2.662010 1.353812 22 6 0 2.397828 -1.348118 2.366185 23 6 0 -5.720269 -0.881211 -1.093533 24 6 0 3.937127 -0.570124 0.504536 25 6 0 -2.655613 3.746361 -0.377854 26 6 0 5.120648 -0.636117 1.247408 27 6 0 3.989611 -0.091660 -0.808326 28 6 0 6.324519 -0.230003 0.700071 29 6 0 5.189466 0.316095 -1.365584 30 6 0 6.364498 0.249922 -0.612528 31 6 0 7.610706 0.671254 -1.184015 32 1 0 -1.541916 -2.019600 1.016993 33 1 0 -0.345642 1.026690 1.126233 34 1 0 -1.811757 0.414541 1.925205 35 1 0 -0.142164 -2.124428 -1.698803 36 1 0 -1.790169 -2.697938 -1.378338 37 1 0 -0.409419 -3.502336 -0.616005 38 1 0 -1.040498 1.204235 -1.362702 39 1 0 -2.815929 0.030291 -2.537551 40 1 0 -5.977900 -1.396738 0.987575 41 1 0 -5.224089 -0.337050 -3.102008 42 1 0 -3.493185 2.294097 2.286095 43 1 0 3.083709 -1.389015 3.198399 44 1 0 -2.683393 4.505146 -1.146677 45 1 0 5.108713 -1.015330 2.262837 46 1 0 3.073026 -0.044005 -1.382784 47 1 0 7.237096 -0.285374 1.282131 48 1 0 5.221916 0.687553 -2.383335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416266 0.000000 3 F 8.729049 4.677216 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099210 3.581358 6.179198 2.942335 0.000000 6 N 2.557395 5.299910 8.705327 3.122463 4.784733 7 N 5.971792 4.709149 6.520005 2.792881 1.353061 8 N 7.173320 4.928716 6.355554 4.797120 2.186860 9 N 9.348714 12.794771 15.771962 9.517035 11.019182 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087567 6.355930 2.390868 3.841100 12 C 3.691352 2.938081 6.376877 2.406276 1.451610 13 C 5.019695 2.367564 4.130835 2.419275 2.910164 14 C 3.908880 4.111522 6.391815 2.806183 5.027549 15 C 1.748212 4.124043 7.824825 3.031002 4.306087 16 C 5.219896 1.355589 3.584306 3.731101 3.451989 17 C 6.257881 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223676 9.963737 4.401865 5.642472 19 C 6.516358 2.335213 2.342410 4.863025 4.491009 20 C 7.393011 4.105110 2.352099 4.136722 4.656647 21 C 5.971999 3.775038 6.077467 4.213070 1.341063 22 C 1.717332 5.979609 10.134277 5.148947 5.875983 23 C 7.477724 3.587340 1.340824 4.990484 4.980138 24 C 3.983456 7.599881 11.123988 5.187711 6.581986 25 C 7.105371 5.335486 6.583562 4.034645 2.089913 26 C 4.708383 8.689261 12.424105 6.557304 7.722772 27 C 4.970612 8.015420 11.062587 4.887690 6.626411 28 C 6.081072 9.958812 13.526681 7.471861 8.727401 29 C 6.287754 9.374812 12.282873 6.053298 7.770553 30 C 6.763472 10.270540 13.466293 7.258648 8.752093 31 C 8.193882 11.663864 14.730368 8.484804 9.987238 32 H 2.772094 2.336317 6.047742 3.301752 4.109666 33 H 3.316588 3.871643 7.430923 2.586449 2.073617 34 H 3.412134 2.283808 6.344822 3.351882 2.059544 35 H 4.371214 4.959777 6.956358 2.513382 5.186005 36 H 4.780917 3.942170 5.466454 3.089457 5.179008 37 H 3.808042 4.623019 7.074206 3.836098 5.939946 38 H 5.232237 4.594771 6.396427 0.976045 2.459535 39 H 6.472754 4.486318 4.493435 2.330193 3.869907 40 H 6.911895 2.573242 2.606734 5.833754 5.186997 41 H 8.350648 5.187911 2.590514 4.760500 5.457608 42 H 5.866570 3.401077 6.105787 4.884758 2.130107 43 H 2.453443 6.790872 11.092429 6.193331 6.702853 44 H 8.044873 6.337286 7.074816 4.632488 3.131079 45 H 4.439776 8.667300 12.658914 7.060039 7.987434 46 H 4.895011 7.392180 10.139825 3.947930 5.952701 47 H 6.782488 10.818787 14.519677 8.513845 9.642786 48 H 7.109294 9.848857 12.403163 6.198748 8.058499 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640034 12.606895 0.000000 10 C 3.216681 2.982710 4.496956 10.349891 0.000000 11 C 2.491211 4.462687 5.936507 10.037334 1.559778 12 C 3.547731 2.433840 3.607639 10.364642 1.545770 13 C 4.662617 3.414845 4.395577 11.798541 1.534867 14 C 3.024355 5.387504 7.022749 10.091628 2.551549 15 C 1.293372 4.906009 6.490540 8.862262 2.557185 16 C 5.503367 4.284745 4.648951 12.889419 2.569216 17 C 5.496468 3.706547 4.730309 12.203360 2.549174 18 C 1.379944 5.997647 7.738421 6.860810 4.434166 19 C 6.833881 5.204252 5.194790 14.190372 3.858990 20 C 6.829045 4.725088 5.264766 13.560290 3.840554 21 C 6.024512 2.196521 1.320054 12.195738 3.602618 22 C 2.309579 6.497138 7.942989 7.766673 4.815493 23 C 7.382335 5.362210 5.460617 14.471761 4.324852 24 C 2.457185 6.696866 8.571183 5.386515 5.537189 25 C 6.389263 1.319905 1.353287 11.668203 4.129641 26 C 3.741232 7.889551 9.654106 4.826545 6.828438 27 C 2.830041 6.464212 8.520471 4.829514 5.580106 28 C 4.874761 8.733804 10.565329 3.505535 7.920713 29 C 4.213300 7.466185 9.536900 3.508047 6.869398 30 C 5.067519 8.547982 10.515000 2.591443 7.942323 31 C 6.467559 9.675836 11.647867 1.157166 9.262364 32 H 3.324527 4.974927 6.090341 10.929921 2.141021 33 H 2.927055 2.737092 4.160666 9.380633 2.157689 34 H 4.017185 3.305957 3.916624 11.038388 2.189878 35 H 2.791851 5.289300 7.165931 9.303381 2.824369 36 H 4.060109 5.511322 6.982416 11.051296 2.769471 37 H 3.260345 6.392716 7.981139 10.143949 3.499911 38 H 3.774067 1.948028 4.079968 9.663165 1.941807 39 H 5.275923 3.568217 4.980945 11.509345 2.712315 40 H 7.561086 6.033630 5.737520 15.024119 4.719589 41 H 7.577496 5.307961 5.861073 13.982505 4.712732 42 H 6.367751 3.225841 2.147864 12.796016 4.009184 43 H 3.351606 7.358443 8.687273 7.734504 5.835514 44 H 7.101845 2.100456 2.148729 11.838277 4.965701 45 H 4.101089 8.319923 9.929407 5.628076 7.127214 46 H 2.447069 5.699383 7.841462 5.649219 4.787586 47 H 5.840715 9.692969 11.449562 3.485114 8.903804 48 H 4.842158 7.581377 9.713872 3.489397 7.188401 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080937 0.000000 15 C 1.507727 2.901631 3.874054 2.487047 0.000000 16 C 3.155765 3.092110 1.391419 3.839556 4.480423 17 C 3.565000 3.642736 1.393762 3.629646 4.919933 18 C 3.675780 4.427115 5.906564 4.279199 2.219739 19 C 4.431509 4.393603 2.446737 4.857974 5.814648 20 C 4.735191 4.803306 2.435136 4.686004 6.167030 21 C 4.902050 2.535276 3.618919 6.123395 5.429177 22 C 3.916047 4.579144 6.194215 4.752287 2.437154 23 C 5.061239 5.080180 2.790016 5.189363 6.518350 24 C 4.940433 5.536880 7.038969 5.331924 3.584672 25 C 5.646630 3.480457 4.222431 6.573719 6.157777 26 C 6.167128 6.686873 8.335215 6.594963 4.727567 27 C 5.213713 5.756930 7.038798 5.382953 4.116094 28 C 7.355708 7.803404 9.433167 7.669711 5.972982 29 C 6.573776 7.020152 8.305228 6.651768 5.500026 30 C 7.534404 7.952612 9.423997 7.698230 6.299845 31 C 8.913261 9.275526 10.725580 9.009088 7.715559 32 H 1.092992 2.824826 2.626010 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143340 2.580820 34 H 2.759201 1.088562 2.833633 4.233314 3.104916 35 H 2.162840 4.171537 3.551880 1.089514 2.740572 36 H 2.173435 4.244858 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717003 38 H 3.224066 2.417230 2.740480 3.772052 3.757187 39 H 3.754301 3.879390 2.126868 3.632151 4.951609 40 H 5.141139 5.074104 3.422019 5.636650 6.450422 41 H 5.619712 5.714106 3.420740 5.390125 7.028476 42 H 5.089137 2.874170 3.928332 6.399861 5.605348 43 H 4.950540 5.459978 7.196484 5.791725 3.496410 44 H 6.496733 4.463948 5.020050 7.290912 7.000553 45 H 6.353218 6.880495 8.607961 6.893785 4.856521 46 H 4.557362 5.139055 6.185381 4.630799 3.704615 47 H 8.295861 8.714845 10.420332 8.640720 6.870252 48 H 7.035098 7.438076 8.547830 6.985649 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822991 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153469 2.420755 0.000000 21 C 3.736313 4.310498 6.802309 4.494541 4.988327 22 C 6.648277 7.298993 1.365074 7.994768 8.557700 23 C 2.360535 2.382831 8.639313 1.384128 1.383062 24 C 7.900628 7.800657 1.474503 9.251722 9.167436 25 C 4.866878 4.342545 7.253151 5.534433 5.064552 26 C 9.114118 9.158353 2.509403 10.477501 10.520472 27 C 8.087828 7.571502 2.481297 9.393157 8.944857 28 C 10.304461 10.148408 3.777947 11.661762 11.525003 29 C 9.405525 8.737022 3.759524 10.694433 10.101115 30 C 10.439442 9.964189 4.269391 11.764696 11.339273 31 C 11.787756 11.184385 5.703650 13.099166 12.550654 32 H 2.731914 3.837780 4.309580 3.952571 4.797533 33 H 4.128813 4.489837 3.605644 5.458303 5.741872 34 H 2.887872 4.129999 4.747949 4.162404 5.119908 35 H 4.569611 3.850081 4.088666 5.593020 5.005596 36 H 3.391562 3.002030 5.344941 4.173290 3.848728 37 H 4.554652 4.627864 4.298101 5.514646 5.573665 38 H 4.021839 2.914372 4.930287 5.079686 4.232786 39 H 3.345376 1.082579 6.623005 3.863588 2.147196 40 H 2.150408 3.863338 8.630467 1.082310 3.406047 41 H 3.832695 2.164024 8.929263 3.394033 1.083077 42 H 3.669597 4.803024 7.064659 4.355002 5.361153 43 H 7.567503 8.338518 2.208185 8.902125 9.583405 44 H 5.752675 4.892437 7.967899 6.315081 5.520061 45 H 9.242140 9.552513 2.738805 10.605473 10.886769 46 H 7.318902 6.606614 2.665639 8.581660 7.970631 47 H 11.238917 11.180431 4.653034 12.603885 12.554988 48 H 9.739598 8.814024 4.626658 10.975838 10.147303 21 22 23 24 25 21 C 0.000000 22 C 6.871154 0.000000 23 C 5.046464 8.836919 0.000000 24 C 7.780506 2.537806 9.793666 0.000000 25 C 2.088642 7.682495 5.596315 7.929368 0.000000 26 C 8.848132 3.028590 11.093491 1.398905 9.072916 27 C 7.897224 3.766960 9.746102 1.398316 7.686007 28 C 9.869546 4.409651 12.194999 2.419412 9.880089 29 C 9.024058 4.948631 10.978610 2.418901 8.619026 30 C 9.952677 5.211616 12.147116 2.795073 9.676908 31 C 11.175429 6.622378 13.421372 4.229350 10.747254 32 H 4.942145 4.218150 4.817560 5.690651 6.035912 33 H 3.202000 3.834556 6.119973 4.612855 3.872319 34 H 2.647507 4.584979 5.105704 6.003127 4.137294 35 H 6.396332 4.855754 5.746929 4.889906 6.521387 36 H 6.154754 5.777784 4.339043 6.393335 6.578674 37 H 7.004299 4.627607 5.941671 5.361525 7.592477 38 H 3.701548 5.678132 5.130476 5.604612 3.168742 39 H 4.705666 7.289026 3.369156 7.430919 4.301065 40 H 4.995252 8.488565 2.159433 9.961143 6.273233 41 H 5.779856 9.434883 2.139224 9.848318 5.540066 42 H 1.080634 6.926483 5.144353 8.160101 3.147575 43 H 7.610339 1.079206 9.807577 2.942075 8.491259 44 H 3.132766 8.509976 6.183711 8.503890 1.080562 45 H 9.030716 2.733190 11.337992 2.159269 9.483233 46 H 7.265237 4.026335 8.837795 2.141366 6.942194 47 H 10.738864 5.071796 13.186815 3.402283 10.810926 48 H 9.324069 5.888750 11.129062 3.401798 8.685258 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808588 6.135677 8.073654 7.512899 8.385550 33 H 5.714887 4.877258 6.800878 6.111589 6.975144 34 H 7.044255 6.433064 8.253204 7.736673 8.562613 35 H 6.212280 4.690060 7.152722 5.873114 7.011005 36 H 7.674962 6.365804 8.732620 7.602622 8.704880 37 H 6.501474 5.569665 7.601720 6.818343 7.743734 38 H 6.939689 5.223857 7.781745 6.292953 7.503829 39 H 8.818121 7.022854 9.700399 8.095774 9.382654 40 H 11.127615 10.211746 12.360964 11.540417 12.554147 41 H 11.225883 9.498077 12.158849 10.577519 11.867493 42 H 9.157682 8.441535 10.260305 9.624743 10.476382 43 H 2.919305 4.307858 4.252976 5.307688 5.288938 44 H 9.647138 8.110122 10.342852 8.920649 10.012820 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292590 3.274583 0.000000 34 H 9.925521 2.612031 1.778364 0.000000 35 H 8.257593 3.057096 4.236954 4.729412 0.000000 36 H 9.988276 2.501876 4.715124 4.538875 1.774128 37 H 9.058913 2.479463 4.852993 4.875062 1.772712 38 H 8.669449 4.038251 2.590201 3.468254 3.464096 39 H 10.533642 4.296504 4.529729 4.590446 3.534874 40 H 13.915552 4.479596 6.133071 4.638601 6.465444 41 H 13.016426 5.775426 6.598262 6.122235 5.566836 42 H 11.746135 4.901638 3.585893 2.547581 6.828771 43 H 6.629025 5.152919 4.678670 5.370235 5.910133 44 H 10.984926 6.968267 4.767688 5.189341 7.121371 45 H 4.580974 6.840435 5.933945 7.074704 6.670562 46 H 4.598004 5.564134 4.373654 5.917277 3.842587 47 H 2.671441 8.952591 7.696995 9.098635 8.168327 48 H 2.673004 8.039921 6.590128 8.252915 6.095012 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973563 4.807039 0.000000 39 H 3.136749 4.686479 2.431166 0.000000 40 H 4.982746 6.165468 6.055311 4.945804 0.000000 41 H 4.509616 6.275372 4.785726 2.500557 4.291370 42 H 6.422519 7.178470 4.529590 5.371317 4.634891 43 H 6.812818 5.587284 6.673655 8.349927 9.327408 44 H 7.261951 8.341003 3.693478 4.687901 7.088091 45 H 7.980219 6.702441 7.475547 9.324001 11.166232 46 H 5.540221 4.967437 4.298789 6.001567 9.453452 47 H 9.715455 8.510050 8.816612 10.758853 13.264916 48 H 7.851172 7.238132 6.366042 8.066147 11.880369 41 42 43 44 45 41 H 0.000000 42 H 6.241043 0.000000 43 H 10.479564 7.592966 0.000000 44 H 5.807350 4.162743 9.320959 0.000000 45 H 11.662265 9.216588 2.261760 10.139889 0.000000 46 H 8.478427 7.876707 4.774558 7.340768 4.286962 47 H 13.210014 11.081540 4.705394 11.281147 2.454513 48 H 10.520709 10.016863 6.327703 8.865509 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748652 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426718120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000212 -0.000001357 -0.000000983 2 9 0.000000214 -0.000001152 -0.000000223 3 9 -0.000000014 0.000000389 0.000000000 4 8 -0.000000081 0.000000587 0.000000159 5 7 0.000000072 -0.000000539 0.000001295 6 7 0.000000199 -0.000000130 -0.000000576 7 7 -0.000000212 0.000000150 0.000001704 8 7 -0.000000091 -0.000000489 0.000002215 9 7 -0.000000163 0.000001274 -0.000000096 10 6 0.000000091 0.000000004 0.000000235 11 6 0.000000153 -0.000000225 -0.000000722 12 6 0.000000008 -0.000000572 0.000000563 13 6 0.000000116 0.000000097 0.000000059 14 6 0.000000044 0.000000438 -0.000001260 15 6 -0.000000004 -0.000000436 -0.000000700 16 6 -0.000000033 -0.000000518 0.000000045 17 6 -0.000000308 0.000000815 -0.000000071 18 6 0.000000312 -0.000000391 -0.000000646 19 6 -0.000000078 -0.000000391 -0.000000286 20 6 -0.000000209 0.000000862 0.000000225 21 6 -0.000000079 -0.000000916 0.000001661 22 6 0.000000267 -0.000001127 -0.000001027 23 6 0.000000076 0.000000308 0.000000103 24 6 -0.000000054 -0.000000079 -0.000000639 25 6 -0.000000245 0.000000056 0.000002413 26 6 -0.000000007 -0.000000456 -0.000000727 27 6 -0.000000039 0.000000639 -0.000000221 28 6 0.000000078 -0.000000143 -0.000000464 29 6 -0.000000326 0.000000983 -0.000000183 30 6 -0.000000072 0.000000632 -0.000000364 31 6 -0.000000031 0.000001118 -0.000000228 32 1 0.000000182 -0.000000639 -0.000000914 33 1 0.000000006 -0.000000641 0.000000623 34 1 0.000000109 -0.000001154 0.000000429 35 1 -0.000000020 0.000000922 -0.000001111 36 1 -0.000000013 0.000000648 -0.000001293 37 1 0.000000117 0.000000300 -0.000001819 38 1 -0.000000170 0.000000777 0.000000770 39 1 -0.000000168 0.000001248 0.000000291 40 1 0.000000197 -0.000000844 -0.000000238 41 1 -0.000000209 0.000001413 0.000000300 42 1 0.000000009 -0.000001435 0.000001652 43 1 0.000000342 -0.000001593 -0.000000943 44 1 -0.000000318 0.000000464 0.000002734 45 1 0.000000246 -0.000001024 -0.000000883 46 1 -0.000000051 0.000000931 -0.000000199 47 1 0.000000160 -0.000000380 -0.000000656 48 1 -0.000000215 0.000001579 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002734 RMS 0.000000743 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 0.000000061 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= 4.55D-13 DEPred=-1.02D-11 R=-4.46D-02 Trust test=-4.46D-02 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.63974778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00001 -0.00001 3.13133 D5 -2.80332 -0.00000 0.00000 0.00001 0.00001 -2.80331 D6 -0.72204 0.00000 0.00000 0.00001 0.00001 -0.72204 D7 1.39996 0.00000 0.00000 0.00001 0.00001 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98770 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 -0.00000 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0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13308 -0.00000 0.00000 0.00001 0.00001 -3.13307 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D89 -3.02428 0.00000 0.00000 0.00007 0.00007 -3.02421 D90 0.11820 0.00000 0.00000 0.00007 0.00007 0.11827 D91 0.12367 0.00000 0.00000 0.00007 0.00007 0.12374 D92 -3.01703 0.00000 0.00000 0.00007 0.00007 -3.01697 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01478 -0.00000 0.00000 0.00001 0.00001 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00001 0.00001 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000040 0.000004 NO Predicted change in Energy=-2.897602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756038 2.566266 2 9 0 -3.543385 -1.064407 1.751913 3 9 0 -7.013213 -1.084978 -1.384362 4 8 0 -0.862906 0.247622 -1.285221 5 7 0 -2.102875 2.038671 0.692643 6 7 0 1.537951 -1.033558 0.245861 7 7 0 -1.813333 2.731637 -0.432851 8 7 0 -3.461682 3.752068 0.709160 9 7 0 8.616658 1.011304 -1.643877 10 6 0 -1.550183 -0.226180 -0.152428 11 6 0 -0.892476 -1.580423 0.255438 12 6 0 -1.404849 0.801804 0.992793 13 6 0 -3.031915 -0.458060 -0.478804 14 6 0 -0.804403 -2.536389 -0.938016 15 6 0 0.471522 -1.408336 0.874417 16 6 0 -3.957969 -0.864491 0.476855 17 6 0 -3.518057 -0.274824 -1.772119 18 6 0 2.642586 -0.990278 1.071787 19 6 0 -5.295654 -1.082371 0.208394 20 6 0 -4.853716 -0.481090 -2.094475 21 6 0 -3.089164 2.662015 1.353797 22 6 0 2.397834 -1.348082 2.366198 23 6 0 -5.720259 -0.881236 -1.093552 24 6 0 3.937132 -0.570120 0.504535 25 6 0 -2.655621 3.746367 -0.377863 26 6 0 5.120666 -0.636184 1.247379 27 6 0 3.989603 -0.091598 -0.808306 28 6 0 6.324538 -0.230080 0.700037 29 6 0 5.189459 0.316146 -1.365570 30 6 0 6.364504 0.249905 -0.612541 31 6 0 7.610713 0.671226 -1.184035 32 1 0 -1.541910 -2.019586 1.017016 33 1 0 -0.345664 1.026706 1.126257 34 1 0 -1.811787 0.414552 1.925212 35 1 0 -0.142163 -2.124423 -1.698781 36 1 0 -1.790164 -2.697940 -1.378310 37 1 0 -0.409409 -3.502327 -0.615975 38 1 0 -1.040495 1.204243 -1.362687 39 1 0 -2.815917 0.030297 -2.537547 40 1 0 -5.977900 -1.396771 0.987553 41 1 0 -5.224071 -0.337063 -3.102022 42 1 0 -3.493230 2.294102 2.286074 43 1 0 3.083717 -1.388965 3.198411 44 1 0 -2.683391 4.505152 -1.146686 45 1 0 5.108741 -1.015450 2.262789 46 1 0 3.073008 -0.043892 -1.382744 47 1 0 7.237126 -0.285508 1.282075 48 1 0 5.221899 0.687651 -2.383305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628539 4.258001 6.293800 0.000000 5 N 5.099205 3.581371 6.179203 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122459 4.784749 7 N 5.971778 4.709164 6.520021 2.792880 1.353061 8 N 7.173319 4.928736 6.355566 4.797117 2.186860 9 N 9.348713 12.794789 15.771956 9.517037 11.019219 10 C 3.870981 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355929 2.390868 3.841101 12 C 3.691348 2.938085 6.376876 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910167 14 C 3.908884 4.111505 6.391802 2.806187 5.027549 15 C 1.748212 4.124048 7.824826 3.030995 4.306091 16 C 5.219904 1.355589 3.584306 3.731102 3.451998 17 C 6.257884 3.611494 3.608715 2.749517 3.664703 18 C 2.536379 6.223689 9.963738 4.401859 5.642489 19 C 6.516368 2.335213 2.342410 4.863026 4.491018 20 C 7.393017 4.105111 2.352099 4.136723 4.656646 21 C 5.972002 3.775054 6.077469 4.213068 1.341063 22 C 1.717333 5.979624 10.134285 5.148938 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599896 11.123986 5.187707 6.582010 25 C 7.105361 5.335506 6.583581 4.034643 2.089913 26 C 4.708382 8.689287 12.424109 6.557310 7.722831 27 C 4.970610 8.015423 11.062577 4.887675 6.626401 28 C 6.081071 9.958838 13.526683 7.471868 8.727461 29 C 6.287752 9.374817 12.282862 6.053287 7.770551 30 C 6.763470 10.270557 13.466289 7.258648 8.752125 31 C 8.193881 11.663881 14.730363 8.484804 9.987273 32 H 2.772095 2.336310 6.047748 3.301753 4.109665 33 H 3.316572 3.871643 7.430923 2.586453 2.073616 34 H 3.412142 2.283809 6.344816 3.351883 2.059544 35 H 4.371218 4.959763 6.956338 2.513384 5.186006 36 H 4.780920 3.942146 5.466436 3.089466 5.179007 37 H 3.808048 4.623003 7.074194 3.836100 5.939947 38 H 5.232223 4.594777 6.396434 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330193 3.869900 40 H 6.911906 2.573242 2.606735 5.833754 5.187008 41 H 8.350653 5.187911 2.590514 4.760502 5.457606 42 H 5.866582 3.401092 6.105780 4.884756 2.130107 43 H 2.453444 6.790889 11.092439 6.193320 6.702857 44 H 8.044860 6.337307 7.074842 4.632485 3.131080 45 H 4.439775 8.667334 12.658921 7.060049 7.987516 46 H 4.895009 7.392171 10.139809 3.947900 5.952652 47 H 6.782488 10.818819 14.519682 8.513857 9.642865 48 H 7.109292 9.848855 12.403147 6.198731 8.058475 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606619 10.640058 12.606937 0.000000 10 C 3.216686 2.982712 4.496957 10.349901 0.000000 11 C 2.491210 4.462688 5.936509 10.037334 1.559778 12 C 3.547751 2.433840 3.607640 10.364677 1.545770 13 C 4.662619 3.414853 4.395581 11.798545 1.534867 14 C 3.024350 5.387507 7.022749 10.091618 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503370 4.284760 4.648966 12.889428 2.569216 17 C 5.496466 3.706552 4.730304 12.203355 2.549174 18 C 1.379944 5.997650 7.738438 6.860809 4.434170 19 C 6.833883 5.204269 5.194807 14.190378 3.858991 20 C 6.829042 4.725097 5.264765 13.560282 3.840554 21 C 6.024532 2.196521 1.320054 12.195785 3.602617 22 C 2.309579 6.497131 7.942999 7.766671 4.815494 23 C 7.382334 5.362224 5.460627 14.471757 4.324852 24 C 2.457185 6.696876 8.571209 5.386514 5.537195 25 C 6.389270 1.319905 1.353287 11.668232 4.129643 26 C 3.741228 7.889597 9.654176 4.826545 6.828455 27 C 2.830045 6.464186 8.520453 4.829514 5.580101 28 C 4.874758 8.733851 10.565400 3.505536 7.920729 29 C 4.213302 7.466167 9.536891 3.508047 6.869396 30 C 5.067518 8.548000 10.515035 2.591443 7.942332 31 C 6.467559 9.675857 11.647905 1.157166 9.262374 32 H 3.324527 4.974928 6.090344 10.929920 2.141021 33 H 2.927079 2.737090 4.160665 9.380677 2.157690 34 H 4.017212 3.305957 3.916625 11.038432 2.189877 35 H 2.791846 5.289302 7.165929 9.303372 2.824368 36 H 4.060104 5.511328 6.982414 11.051287 2.769471 37 H 3.260336 6.392718 7.981140 10.143931 3.499911 38 H 3.774065 1.948026 4.079964 9.663172 1.941808 39 H 5.275919 3.568215 4.980933 11.509335 2.712315 40 H 7.561088 6.033649 5.737543 15.024126 4.719588 41 H 7.577491 5.307968 5.861067 13.982491 4.712732 42 H 6.367777 3.225841 2.147864 12.796073 4.009183 43 H 3.351606 7.358432 8.687280 7.734500 5.835514 44 H 7.101847 2.100456 2.148729 11.838297 4.965704 45 H 4.101081 8.319990 9.929508 5.628077 7.127235 46 H 2.447078 5.699315 7.841400 5.649219 4.787568 47 H 5.840711 9.693035 11.449660 3.485115 8.903826 48 H 4.842162 7.581334 9.713833 3.489398 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839542 4.480426 17 C 3.565003 3.642734 1.393762 3.629644 4.919933 18 C 3.675780 4.427135 5.906568 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857958 5.814651 20 C 4.735193 4.803304 2.435136 4.685999 6.167031 21 C 4.902052 2.535276 3.618919 6.123393 5.429185 22 C 3.916048 4.579154 6.194219 4.752287 2.437154 23 C 5.061238 5.080179 2.790016 5.189351 6.518351 24 C 4.940433 5.536907 7.038972 5.331916 3.584672 25 C 5.646631 3.480457 4.222440 6.573720 6.157775 26 C 6.167123 6.686925 8.335227 6.594936 4.727563 27 C 5.213717 5.756930 7.038791 5.382966 4.116096 28 C 7.355704 7.803456 9.433178 7.669686 5.972980 29 C 6.573779 7.020160 8.305223 6.651778 5.500028 30 C 7.534404 7.952644 9.424001 7.698221 6.299844 31 C 8.913261 9.275559 10.725584 9.009079 7.715558 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833629 4.233314 3.104930 35 H 2.162840 4.171541 3.551870 1.089514 2.740573 36 H 2.173435 4.244856 2.714428 1.091641 3.442830 37 H 2.164816 4.701551 4.020437 1.092139 2.717003 38 H 3.224066 2.417230 2.740484 3.772057 3.757180 39 H 3.754305 3.879386 2.126869 3.632157 4.951608 40 H 5.141134 5.074106 3.422018 5.636631 6.450425 41 H 5.619715 5.714104 3.420740 5.390122 7.028476 42 H 5.089141 2.874172 3.928328 6.399859 5.605363 43 H 4.950541 5.459986 7.196488 5.791726 3.496410 44 H 6.496734 4.463948 5.020060 7.290914 7.000548 45 H 6.353208 6.880563 8.607978 6.893742 4.856514 46 H 4.557371 5.139026 6.185364 4.630836 3.704620 47 H 8.295855 8.714910 10.420348 8.640686 6.870248 48 H 7.035104 7.438068 8.547819 6.985671 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736321 4.310490 6.802333 4.494549 4.988320 22 C 6.648287 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900636 7.800654 1.474503 9.251727 9.167431 25 C 4.866895 4.342548 7.253157 5.534454 5.064561 26 C 9.114134 9.158356 2.509402 10.477514 10.520473 27 C 8.087825 7.571490 2.481297 9.393153 8.944844 28 C 10.304477 10.148410 3.777946 11.661775 11.525002 29 C 9.405524 8.737011 3.759523 10.694429 10.101102 30 C 10.439450 9.964184 4.269390 11.764701 11.339266 31 C 11.787764 11.184380 5.703649 13.099171 12.550646 32 H 2.731915 3.837789 4.309580 3.952574 4.797542 33 H 4.128813 4.489837 3.605666 5.458304 5.741872 34 H 2.887869 4.129994 4.747980 4.162400 5.119902 35 H 4.569595 3.850072 4.088662 5.593002 5.005582 36 H 3.391541 3.002031 5.344937 4.173267 3.848723 37 H 4.554639 4.627865 4.298092 5.514632 5.573662 38 H 4.021844 2.914376 4.930281 5.079693 4.232791 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669600 4.803012 7.064693 4.355004 5.361140 43 H 7.567515 8.338519 2.208184 8.902138 9.583409 44 H 5.752695 4.892443 7.967899 6.315106 5.520074 45 H 9.242163 9.552520 2.738802 10.605491 10.886773 46 H 7.318889 6.606594 2.665639 8.581648 7.970613 47 H 11.238939 11.180436 4.653033 12.603902 12.554991 48 H 9.739591 8.814007 4.626657 10.975828 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046465 8.836926 0.000000 24 C 7.780539 2.537805 9.793666 0.000000 25 C 2.088642 7.682493 5.596332 7.929381 0.000000 26 C 8.848206 3.028591 11.093497 1.398904 9.072971 27 C 7.897217 3.766956 9.746093 1.398316 7.685978 28 C 9.869620 4.409651 12.195004 2.419412 9.880144 29 C 9.024060 4.948628 10.978601 2.418901 8.619006 30 C 9.952718 5.211614 12.147113 2.795073 9.676930 31 C 11.175473 6.622376 13.421369 4.229350 10.747280 32 H 4.942146 4.218150 4.817566 5.690650 6.035914 33 H 3.202000 3.834560 6.119973 4.612888 3.872317 34 H 2.647508 4.585003 5.105699 6.003164 4.137294 35 H 6.396331 4.855754 5.746911 4.889899 6.521386 36 H 6.154748 5.777784 4.339027 6.393328 6.578678 37 H 7.004299 4.627606 5.941661 5.361511 7.592479 38 H 3.701544 5.678120 5.130483 5.604610 3.168739 39 H 4.705652 7.289023 3.369156 7.430911 4.301059 40 H 4.995265 8.488578 2.159434 9.961151 6.273258 41 H 5.779846 9.434883 2.139224 9.848310 5.540070 42 H 1.080634 6.926512 5.144346 8.160143 3.147575 43 H 7.610355 1.079206 9.807586 2.942073 8.491252 44 H 3.132766 8.509968 6.183733 8.503896 1.080562 45 H 9.030817 2.733194 11.338001 2.159269 9.483314 46 H 7.265188 4.026331 8.837779 2.141366 6.942121 47 H 10.738962 5.071797 13.186824 3.402283 10.811006 48 H 9.324045 5.888745 11.129047 3.401798 8.685209 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073649 7.512901 8.385549 33 H 5.714948 4.877262 6.800939 6.111602 6.975184 34 H 7.044317 6.433074 8.253265 7.736690 8.562653 35 H 6.212253 4.690076 7.152698 5.873125 7.010996 36 H 7.674936 6.365817 8.732597 7.602632 8.704872 37 H 6.501430 5.569683 7.601679 6.818354 7.743717 38 H 6.939706 5.223833 7.781762 6.292936 7.503831 39 H 8.818119 7.022837 9.700395 8.095758 9.382644 40 H 11.127631 10.211744 12.360980 11.540415 12.554154 41 H 11.225878 9.498062 12.158843 10.577502 11.867482 42 H 9.157766 8.441538 10.260389 9.624755 10.476433 43 H 2.919309 4.307851 4.252977 5.307681 5.288933 44 H 9.647186 8.110085 10.342901 8.920619 10.012834 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292632 3.274573 0.000000 34 H 9.925563 2.612026 1.778364 0.000000 35 H 8.257584 3.057096 4.236964 4.729415 0.000000 36 H 9.988268 2.501876 4.715126 4.538869 1.774128 37 H 9.058895 2.479463 4.852996 4.875062 1.772712 38 H 8.669453 4.038252 2.590203 3.468254 3.464099 39 H 10.533632 4.296514 4.529729 4.590441 3.534871 40 H 13.915560 4.479595 6.133071 4.638598 6.465424 41 H 13.016413 5.775436 6.598262 6.122229 5.566824 42 H 11.746189 4.901639 3.585895 2.547584 6.828770 43 H 6.629021 5.152921 4.678668 5.370257 5.910135 44 H 10.984943 6.968270 4.767686 5.189341 7.121371 45 H 4.580975 6.840423 5.934023 7.074784 6.670520 46 H 4.598004 5.564143 4.373624 5.917260 3.842631 47 H 2.671442 8.952583 7.697070 9.098710 8.168293 48 H 2.673004 8.039926 6.590124 8.252916 6.095038 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136762 4.686486 2.431167 0.000000 40 H 4.982718 6.165449 6.055318 4.945805 0.000000 41 H 4.509616 6.275372 4.785731 2.500558 4.291371 42 H 6.422510 7.178470 4.529587 5.371302 4.634898 43 H 6.812819 5.587286 6.673639 8.349922 9.327425 44 H 7.261958 8.341005 3.693476 4.687898 7.088120 45 H 7.980179 6.702373 7.475574 9.324002 11.166254 46 H 5.540256 4.967488 4.298738 6.001543 9.453440 47 H 9.715422 8.509994 8.816639 10.758853 13.264937 48 H 7.851195 7.238162 6.366011 8.066126 11.880361 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479565 7.592995 0.000000 44 H 5.807360 4.162743 9.320945 0.000000 45 H 11.662264 9.216701 2.261775 10.139965 0.000000 46 H 8.478407 7.876670 4.774549 7.340685 4.286962 47 H 13.210010 11.081649 4.705398 11.281221 2.454514 48 H 10.520688 10.016849 6.327694 8.865447 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417821964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2307 2047. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000375 -0.000001363 -0.000000938 2 9 0.000000164 -0.000001121 -0.000000279 3 9 -0.000000022 0.000000396 0.000000034 4 8 -0.000000193 0.000000689 0.000000373 5 7 -0.000000110 -0.000000505 0.000001215 6 7 0.000000007 0.000000006 -0.000000729 7 7 -0.000000095 0.000000149 0.000001677 8 7 -0.000000185 -0.000000651 0.000002451 9 7 -0.000000194 0.000001354 -0.000000085 10 6 -0.000000044 0.000000031 -0.000000160 11 6 0.000000088 -0.000000181 -0.000000739 12 6 0.000000027 -0.000000638 0.000000606 13 6 -0.000000045 0.000000143 0.000000061 14 6 0.000000070 0.000000485 -0.000001250 15 6 0.000000148 -0.000000507 -0.000000782 16 6 0.000000075 -0.000000446 -0.000000170 17 6 -0.000000027 0.000000760 0.000000324 18 6 0.000000052 -0.000000507 -0.000000727 19 6 0.000000221 -0.000000379 -0.000000014 20 6 -0.000000099 0.000000897 0.000000168 21 6 -0.000000071 -0.000000793 0.000001881 22 6 0.000000222 -0.000001206 -0.000000768 23 6 -0.000000201 0.000000287 -0.000000099 24 6 0.000000106 -0.000000083 -0.000000544 25 6 -0.000000200 0.000000045 0.000002216 26 6 0.000000147 -0.000000467 -0.000000680 27 6 -0.000000075 0.000000620 -0.000000262 28 6 0.000000109 -0.000000055 -0.000000602 29 6 -0.000000048 0.000001029 -0.000000238 30 6 -0.000000114 0.000000655 -0.000000292 31 6 -0.000000100 0.000000944 -0.000000152 32 1 0.000000154 -0.000000642 -0.000000938 33 1 0.000000080 -0.000000642 0.000000651 34 1 0.000000136 -0.000001150 0.000000418 35 1 -0.000000036 0.000000894 -0.000001088 36 1 0.000000053 0.000000649 -0.000001261 37 1 0.000000135 0.000000315 -0.000001818 38 1 -0.000000186 0.000000599 0.000000821 39 1 -0.000000226 0.000001224 0.000000282 40 1 0.000000096 -0.000000844 -0.000000250 41 1 -0.000000232 0.000001419 0.000000274 42 1 0.000000113 -0.000001457 0.000001505 43 1 0.000000282 -0.000001593 -0.000000941 44 1 -0.000000304 0.000000484 0.000002687 45 1 0.000000224 -0.000000943 -0.000000939 46 1 -0.000000161 0.000000879 -0.000000233 47 1 0.000000091 -0.000000314 -0.000000700 48 1 -0.000000211 0.000001533 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002687 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000037 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 2.05D-11 DEPred=-2.90D-11 R=-7.06D-01 Trust test=-7.06D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.43407927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.168501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756053 2.566260 2 9 0 -3.543385 -1.064399 1.751915 3 9 0 -7.013215 -1.084967 -1.384357 4 8 0 -0.862907 0.247619 -1.285224 5 7 0 -2.102869 2.038669 0.692644 6 7 0 1.537950 -1.033561 0.245859 7 7 0 -1.813329 2.731635 -0.432850 8 7 0 -3.461675 3.752065 0.709165 9 7 0 8.616653 1.011317 -1.643873 10 6 0 -1.550182 -0.226182 -0.152431 11 6 0 -0.892477 -1.580427 0.255434 12 6 0 -1.404843 0.801800 0.992791 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804405 -2.536391 -0.938021 15 6 0 0.471521 -1.408343 0.874413 16 6 0 -3.957970 -0.864484 0.476856 17 6 0 -3.518057 -0.274824 -1.772119 18 6 0 2.642584 -0.990284 1.071786 19 6 0 -5.295655 -1.082361 0.208397 20 6 0 -4.853717 -0.481086 -2.094474 21 6 0 -3.089156 2.662012 1.353801 22 6 0 2.397833 -1.348094 2.366195 23 6 0 -5.720261 -0.881228 -1.093550 24 6 0 3.937130 -0.570121 0.504535 25 6 0 -2.655617 3.746365 -0.377860 26 6 0 5.120661 -0.636164 1.247387 27 6 0 3.989604 -0.091616 -0.808312 28 6 0 6.324532 -0.230057 0.700045 29 6 0 5.189459 0.316132 -1.365574 30 6 0 6.364501 0.249911 -0.612539 31 6 0 7.610709 0.671235 -1.184032 32 1 0 -1.541912 -2.019590 1.017011 33 1 0 -0.345657 1.026701 1.126252 34 1 0 -1.811778 0.414548 1.925211 35 1 0 -0.142164 -2.124426 -1.698786 36 1 0 -1.790165 -2.697941 -1.378316 37 1 0 -0.409411 -3.502330 -0.615981 38 1 0 -1.040494 1.204241 -1.362689 39 1 0 -2.815917 0.030293 -2.537548 40 1 0 -5.977902 -1.396757 0.987557 41 1 0 -5.224072 -0.337061 -3.102021 42 1 0 -3.493220 2.294097 2.286079 43 1 0 3.083715 -1.388982 3.198408 44 1 0 -2.683390 4.505150 -1.146683 45 1 0 5.108734 -1.015415 2.262802 46 1 0 3.073012 -0.043925 -1.382755 47 1 0 7.237117 -0.285468 1.282089 48 1 0 5.221901 0.687623 -2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099208 3.581365 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122459 4.784743 7 N 5.971783 4.709158 6.520017 2.792880 1.353061 8 N 7.173321 4.928725 6.355560 4.797117 2.186860 9 N 9.348713 12.794785 15.771954 9.517033 11.019206 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691351 2.938083 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419274 2.910165 14 C 3.908882 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451994 17 C 6.257883 3.611493 3.608715 2.749515 3.664705 18 C 2.536378 6.223688 9.963737 4.401859 5.642484 19 C 6.516368 2.335213 2.342410 4.863025 4.491014 20 C 7.393016 4.105110 2.352099 4.136721 4.656647 21 C 5.972003 3.775044 6.077467 4.213067 1.341063 22 C 1.717332 5.979624 10.134284 5.148940 5.875989 23 C 7.477732 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599894 11.123985 5.187706 6.582002 25 C 7.105365 5.335497 6.583575 4.034643 2.089913 26 C 4.708383 8.689282 12.424107 6.557307 7.722813 27 C 4.970610 8.015423 11.062577 4.887677 6.626402 28 C 6.081072 9.958833 13.526681 7.471864 8.727443 29 C 6.287753 9.374816 12.282862 6.053287 7.770549 30 C 6.763471 10.270553 13.466287 7.258645 8.752114 31 C 8.193882 11.663877 14.730361 8.484801 9.987261 32 H 2.772095 2.336315 6.047747 3.301753 4.109665 33 H 3.316578 3.871643 7.430924 2.586451 2.073617 34 H 3.412141 2.283808 6.344820 3.351883 2.059544 35 H 4.371216 4.959768 6.956341 2.513384 5.186005 36 H 4.780918 3.942155 5.466440 3.089466 5.179009 37 H 3.808044 4.623011 7.074198 3.836100 5.939946 38 H 5.232227 4.594774 6.396431 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330192 3.869903 40 H 6.911907 2.573242 2.606734 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760500 5.457607 42 H 5.866581 3.401080 6.105779 4.884755 2.130107 43 H 2.453443 6.790888 11.092437 6.193323 6.702857 44 H 8.044865 6.337297 7.074834 4.632486 3.131079 45 H 4.439776 8.667328 12.658920 7.060045 7.987492 46 H 4.895009 7.392174 10.139810 3.947906 5.952664 47 H 6.782489 10.818812 14.519680 8.513851 9.642841 48 H 7.109292 9.848855 12.403147 6.198733 8.058479 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640047 12.606923 0.000000 10 C 3.216684 2.982711 4.496955 10.349896 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547744 2.433840 3.607639 10.364665 1.545770 13 C 4.662617 3.414851 4.395578 11.798541 1.534867 14 C 3.024351 5.387507 7.022748 10.091620 2.551549 15 C 1.293372 4.906006 6.490543 8.862262 2.557185 16 C 5.503370 4.284755 4.648957 12.889424 2.569216 17 C 5.496464 3.706552 4.730304 12.203351 2.549174 18 C 1.379944 5.997647 7.738433 6.860810 4.434168 19 C 6.833882 5.204264 5.194798 14.190374 3.858991 20 C 6.829040 4.725096 5.264764 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195770 3.602616 22 C 2.309579 6.497133 7.942997 7.766672 4.815494 23 C 7.382333 5.362221 5.460622 14.471755 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537192 25 C 6.389266 1.319905 1.353287 11.668220 4.129641 26 C 3.741230 7.889581 9.654156 4.826546 6.828449 27 C 2.830043 6.464190 8.520457 4.829514 5.580100 28 C 4.874759 8.733834 10.565379 3.505536 7.920723 29 C 4.213301 7.466169 9.536892 3.508047 6.869395 30 C 5.067518 8.547991 10.515024 2.591444 7.942328 31 C 6.467559 9.675847 11.647893 1.157166 9.262369 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927071 2.737090 4.160666 9.380663 2.157690 34 H 4.017203 3.305957 3.916624 11.038418 2.189878 35 H 2.791847 5.289302 7.165928 9.303374 2.824368 36 H 4.060105 5.511328 6.982414 11.051289 2.769472 37 H 3.260338 6.392718 7.981139 10.143934 3.499911 38 H 3.774063 1.948027 4.079964 9.663166 1.941808 39 H 5.275917 3.568218 4.980937 11.509332 2.712315 40 H 7.561088 6.033643 5.737531 15.024123 4.719589 41 H 7.577489 5.307968 5.861069 13.982488 4.712732 42 H 6.367768 3.225841 2.147864 12.796057 4.009181 43 H 3.351606 7.358435 8.687280 7.734502 5.835514 44 H 7.101845 2.100456 2.148729 11.838287 4.965703 45 H 4.101083 8.319969 9.929479 5.628077 7.127229 46 H 2.447075 5.699331 7.841416 5.649219 4.787571 47 H 5.840712 9.693013 11.449632 3.485115 8.903819 48 H 4.842161 7.581343 9.713842 3.489397 7.188393 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480427 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675780 4.427129 5.906566 4.279195 2.219739 19 C 4.431508 4.393604 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429183 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518351 24 C 4.940433 5.536898 7.038970 5.331918 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157775 26 C 6.167125 6.686910 8.335223 6.594943 4.727564 27 C 5.213715 5.756929 7.038791 5.382962 4.116095 28 C 7.355705 7.803440 9.433174 7.669693 5.972981 29 C 6.573777 7.020156 8.305222 6.651774 5.500027 30 C 7.534404 7.952633 9.423997 7.698223 6.299844 31 C 8.913260 9.275548 10.725581 9.009080 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879388 2.126868 3.632153 4.951606 40 H 5.141137 5.074106 3.422019 5.636638 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028474 42 H 5.089137 2.874171 3.928325 6.399857 5.605358 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353211 6.880544 8.607973 6.893754 4.856517 46 H 4.557367 5.139032 6.185366 4.630825 3.704618 47 H 8.295856 8.714891 10.420342 8.640696 6.870250 48 H 7.035101 7.438068 8.547819 6.985664 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310491 6.802326 4.494544 4.988321 22 C 6.648286 7.298993 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866887 4.342547 7.253155 5.534446 5.064558 26 C 9.114131 9.158352 2.509402 10.477511 10.520470 27 C 8.087825 7.571490 2.481297 9.393153 8.944844 28 C 10.304473 10.148407 3.777946 11.661771 11.524999 29 C 9.405523 8.737010 3.759524 10.694428 10.101101 30 C 10.439447 9.964182 4.269391 11.764698 11.339264 31 C 11.787761 11.184378 5.703650 13.099168 12.550644 32 H 2.731917 3.837786 4.309580 3.952574 4.797539 33 H 4.128813 4.489837 3.605659 5.458304 5.741872 34 H 2.887870 4.129996 4.747971 4.162402 5.119905 35 H 4.569600 3.850072 4.088663 5.593006 5.005583 36 H 3.391548 3.002031 5.344938 4.173274 3.848724 37 H 4.554645 4.627865 4.298093 5.514638 5.573662 38 H 4.021842 2.914375 4.930281 5.079691 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669594 4.803014 7.064684 4.354998 5.361142 43 H 7.567514 8.338518 2.208185 8.902137 9.583408 44 H 5.752687 4.892442 7.967898 6.315097 5.520071 45 H 9.242158 9.552516 2.738803 10.605488 10.886771 46 H 7.318891 6.606595 2.665639 8.581649 7.970614 47 H 11.238933 11.180432 4.653034 12.603898 12.554987 48 H 9.739591 8.814007 4.626657 10.975828 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780529 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596326 7.929375 0.000000 26 C 8.848185 3.028592 11.093494 1.398905 9.072954 27 C 7.897218 3.766957 9.746093 1.398316 7.685984 28 C 9.869599 4.409652 12.195001 2.419412 9.880126 29 C 9.024058 4.948629 10.978600 2.418901 8.619008 30 C 9.952706 5.211615 12.147111 2.795073 9.676921 31 C 11.175460 6.622377 13.421367 4.229350 10.747269 32 H 4.942144 4.218151 4.817565 5.690650 6.035912 33 H 3.202001 3.834560 6.119973 4.612878 3.872317 34 H 2.647508 4.584997 5.105702 6.003153 4.137294 35 H 6.396330 4.855754 5.746914 4.889901 6.521386 36 H 6.154749 5.777783 4.339031 6.393330 6.578678 37 H 7.004298 4.627604 5.941664 5.361514 7.592478 38 H 3.701545 5.678123 5.130481 5.604608 3.168739 39 H 4.705656 7.289022 3.369156 7.430910 4.301062 40 H 4.995257 8.488577 2.159434 9.961150 6.273248 41 H 5.779849 9.434882 2.139224 9.848309 5.540070 42 H 1.080634 6.926506 5.144345 8.160132 3.147575 43 H 7.610353 1.079206 9.807584 2.942074 8.491255 44 H 3.132766 8.509971 6.183726 8.503892 1.080562 45 H 9.030789 2.733194 11.337999 2.159269 9.483290 46 H 7.265201 4.026332 8.837780 2.141366 6.942139 47 H 10.738934 5.071798 13.186820 3.402283 10.810981 48 H 9.324050 5.888747 11.129047 3.401798 8.685220 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714930 4.877259 6.800920 6.111597 6.975171 34 H 7.044299 6.433070 8.253248 7.736684 8.562641 35 H 6.212260 4.690071 7.152705 5.873121 7.010998 36 H 7.674943 6.365813 8.732603 7.602628 8.704874 37 H 6.501441 5.569677 7.601690 6.818349 7.743720 38 H 6.939698 5.223836 7.781754 6.292937 7.503827 39 H 8.818116 7.022837 9.700392 8.095757 9.382642 40 H 11.127628 10.211744 12.360976 11.540414 12.554152 41 H 11.225876 9.498061 12.158841 10.577501 11.867480 42 H 9.157743 8.441536 10.260366 9.624751 10.476418 43 H 2.919309 4.307853 4.252978 5.307684 5.288936 44 H 9.647170 8.110092 10.342884 8.920624 10.012827 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274576 0.000000 34 H 9.925550 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236961 4.729414 0.000000 36 H 9.988270 2.501875 4.715127 4.538871 1.774128 37 H 9.058899 2.479464 4.852995 4.875062 1.772712 38 H 8.669448 4.038252 2.590201 3.468253 3.464098 39 H 10.533630 4.296510 4.529728 4.590443 3.534868 40 H 13.915557 4.479597 6.133071 4.638600 6.465429 41 H 13.016411 5.775433 6.598262 6.122232 5.566824 42 H 11.746173 4.901636 3.585895 2.547582 6.828768 43 H 6.629023 5.152921 4.678670 5.370252 5.910134 44 H 10.984934 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840428 5.934000 7.074761 6.670533 46 H 4.598004 5.564140 4.373631 5.917263 3.842618 47 H 2.671442 8.952586 7.697047 9.098688 8.168302 48 H 2.673004 8.039924 6.590123 8.252915 6.095030 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136758 4.686483 2.431167 0.000000 40 H 4.982727 6.165457 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422510 7.178468 4.529587 5.371305 4.634891 43 H 6.812818 5.587283 6.673643 8.349922 9.327423 44 H 7.261957 8.341005 3.693476 4.687900 7.088109 45 H 7.980190 6.702392 7.475564 9.323999 11.166251 46 H 5.540245 4.967472 4.298750 6.001545 9.453442 47 H 9.715431 8.510009 8.816628 10.758849 13.264932 48 H 7.851187 7.238152 6.366016 8.066126 11.880362 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479564 7.592989 0.000000 44 H 5.807359 4.162743 9.320950 0.000000 45 H 11.662262 9.216670 2.261771 10.139941 0.000000 46 H 8.478408 7.876679 4.774552 7.340706 4.286962 47 H 13.210008 11.081619 4.705398 11.281197 2.454514 48 H 10.520687 10.016852 6.327697 8.865461 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421641933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000235 -0.000001345 -0.000000953 2 9 0.000000192 -0.000001149 -0.000000248 3 9 -0.000000057 0.000000389 0.000000010 4 8 -0.000000059 0.000000630 0.000000224 5 7 0.000000033 -0.000000545 0.000001392 6 7 0.000000148 -0.000000110 -0.000000594 7 7 -0.000000214 0.000000140 0.000001670 8 7 -0.000000108 -0.000000566 0.000002293 9 7 -0.000000250 0.000001273 -0.000000035 10 6 -0.000000004 -0.000000014 0.000000101 11 6 0.000000084 -0.000000184 -0.000000765 12 6 0.000000052 -0.000000634 0.000000620 13 6 -0.000000012 0.000000093 0.000000011 14 6 0.000000040 0.000000452 -0.000001276 15 6 0.000000159 -0.000000451 -0.000000707 16 6 0.000000054 -0.000000491 -0.000000070 17 6 -0.000000150 0.000000788 0.000000139 18 6 0.000000116 -0.000000460 -0.000000734 19 6 0.000000049 -0.000000400 -0.000000138 20 6 -0.000000178 0.000000884 0.000000178 21 6 -0.000000044 -0.000000891 0.000001656 22 6 0.000000267 -0.000001140 -0.000000920 23 6 -0.000000011 0.000000305 0.000000027 24 6 0.000000059 -0.000000079 -0.000000574 25 6 -0.000000263 0.000000139 0.000002358 26 6 0.000000080 -0.000000449 -0.000000724 27 6 -0.000000090 0.000000646 -0.000000290 28 6 0.000000042 -0.000000168 -0.000000447 29 6 -0.000000283 0.000001018 -0.000000212 30 6 -0.000000128 0.000000616 -0.000000277 31 6 0.000000129 0.000001124 -0.000000325 32 1 0.000000177 -0.000000631 -0.000000923 33 1 0.000000018 -0.000000632 0.000000630 34 1 0.000000125 -0.000001145 0.000000420 35 1 -0.000000026 0.000000916 -0.000001093 36 1 0.000000011 0.000000651 -0.000001279 37 1 0.000000120 0.000000304 -0.000001821 38 1 -0.000000175 0.000000705 0.000000770 39 1 -0.000000202 0.000001243 0.000000291 40 1 0.000000155 -0.000000854 -0.000000242 41 1 -0.000000231 0.000001423 0.000000275 42 1 0.000000046 -0.000001422 0.000001591 43 1 0.000000322 -0.000001584 -0.000000944 44 1 -0.000000318 0.000000476 0.000002723 45 1 0.000000240 -0.000001036 -0.000000911 46 1 -0.000000089 0.000000954 -0.000000189 47 1 0.000000159 -0.000000398 -0.000000684 48 1 -0.000000222 0.000001610 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002723 RMS 0.000000743 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 0.000000065 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= -3.41D-11 DEPred=-3.17D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.05379919D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 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0.00000 0.00000 0.00001 0.00001 0.01480 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00001 -0.00001 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.962666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756000 2.566285 2 9 0 -3.543390 -1.064412 1.751913 3 9 0 -7.013204 -1.085007 -1.384376 4 8 0 -0.862904 0.247622 -1.285214 5 7 0 -2.102888 2.038678 0.692634 6 7 0 1.537953 -1.033551 0.245870 7 7 0 -1.813339 2.731639 -0.432862 8 7 0 -3.461696 3.752073 0.709133 9 7 0 8.616663 1.011281 -1.643890 10 6 0 -1.550185 -0.226177 -0.152421 11 6 0 -0.892474 -1.580414 0.255455 12 6 0 -1.404861 0.801813 0.992796 13 6 0 -3.031914 -0.458064 -0.478803 14 6 0 -0.804399 -2.536389 -0.937992 15 6 0 0.471524 -1.408320 0.874432 16 6 0 -3.957970 -0.864500 0.476852 17 6 0 -3.518052 -0.274832 -1.772120 18 6 0 2.642588 -0.990265 1.071794 19 6 0 -5.295652 -1.082388 0.208386 20 6 0 -4.853709 -0.481105 -2.094482 21 6 0 -3.089182 2.662024 1.353778 22 6 0 2.397838 -1.348050 2.366211 23 6 0 -5.720253 -0.881256 -1.093562 24 6 0 3.937135 -0.570116 0.504536 25 6 0 -2.655628 3.746369 -0.377884 26 6 0 5.120684 -0.636267 1.247348 27 6 0 3.989591 -0.091518 -0.808278 28 6 0 6.324557 -0.230169 0.700002 29 6 0 5.189447 0.316221 -1.365544 30 6 0 6.364508 0.249896 -0.612547 31 6 0 7.610717 0.671209 -1.184045 32 1 0 -1.541906 -2.019574 1.017036 33 1 0 -0.345678 1.026719 1.126267 34 1 0 -1.811805 0.414565 1.925213 35 1 0 -0.142160 -2.124427 -1.698761 36 1 0 -1.790159 -2.697947 -1.378284 37 1 0 -0.409400 -3.502323 -0.615944 38 1 0 -1.040493 1.204243 -1.362684 39 1 0 -2.815911 0.030292 -2.537545 40 1 0 -5.977899 -1.396792 0.987543 41 1 0 -5.224060 -0.337081 -3.102030 42 1 0 -3.493255 2.294115 2.286054 43 1 0 3.083721 -1.388916 3.198425 44 1 0 -2.683394 4.505149 -1.146711 45 1 0 5.108770 -1.015601 2.262732 46 1 0 3.072984 -0.043749 -1.382692 47 1 0 7.237157 -0.285665 1.282014 48 1 0 5.221875 0.687787 -2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729064 4.677216 0.000000 4 O 4.628532 4.258001 6.293801 0.000000 5 N 5.099201 3.581380 6.179206 2.942333 0.000000 6 N 2.557396 5.299922 8.705323 3.122457 4.784758 7 N 5.971769 4.709174 6.520028 2.792879 1.353061 8 N 7.173316 4.928752 6.355575 4.797116 2.186860 9 N 9.348711 12.794798 15.771953 9.517038 11.019240 10 C 3.870979 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087556 6.355928 2.390868 3.841101 12 C 3.691344 2.938088 6.376876 2.406278 1.451610 13 C 5.019700 2.367564 4.130835 2.419276 2.910168 14 C 3.908887 4.111494 6.391794 2.806190 5.027549 15 C 1.748212 4.124049 7.824826 3.030991 4.306093 16 C 5.219908 1.355589 3.584307 3.731102 3.452004 17 C 6.257886 3.611494 3.608715 2.749517 3.664700 18 C 2.536378 6.223696 9.963738 4.401855 5.642499 19 C 6.516373 2.335213 2.342410 4.863026 4.491024 20 C 7.393020 4.105111 2.352099 4.136723 4.656644 21 C 5.972001 3.775068 6.077473 4.213067 1.341063 22 C 1.717333 5.979632 10.134289 5.148932 5.875995 23 C 7.477737 3.587340 1.340824 4.990485 4.980145 24 C 3.983455 7.599904 11.123985 5.187704 6.582026 25 C 7.105354 5.335519 6.583592 4.034642 2.089913 26 C 4.708382 8.689308 12.424113 6.557320 7.722890 27 C 4.970608 8.015417 11.062568 4.887657 6.626369 28 C 6.081071 9.958858 13.526687 7.471878 8.727516 29 C 6.287750 9.374814 12.282853 6.053272 7.770528 30 C 6.763469 10.270565 13.466286 7.258647 8.752144 31 C 8.193880 11.663890 14.730360 8.484805 9.987293 32 H 2.772097 2.336304 6.047752 3.301753 4.109665 33 H 3.316561 3.871643 7.430923 2.586455 2.073616 34 H 3.412145 2.283811 6.344813 3.351884 2.059544 35 H 4.371221 4.959752 6.956326 2.513385 5.186006 36 H 4.780922 3.942130 5.466426 3.089472 5.179007 37 H 3.808053 4.622992 7.074188 3.836101 5.939947 38 H 5.232213 4.594780 6.396438 0.976045 2.459531 39 H 6.472754 4.486319 4.493436 2.330194 3.869893 40 H 6.911912 2.573242 2.606735 5.833755 5.187016 41 H 8.350657 5.187911 2.590514 4.760502 5.457602 42 H 5.866587 3.401106 6.105782 4.884755 2.130107 43 H 2.453445 6.790898 11.092444 6.193312 6.702857 44 H 8.044851 6.337320 7.074856 4.632484 3.131080 45 H 4.439774 8.667363 12.658928 7.060066 7.987605 46 H 4.895007 7.392152 10.139794 3.947862 5.952573 47 H 6.782488 10.818847 14.519689 8.513873 9.642944 48 H 7.109289 9.848843 12.403134 6.198708 8.058422 6 7 8 9 10 6 N 0.000000 7 N 5.086108 0.000000 8 N 6.936376 2.250005 0.000000 9 N 7.606620 10.640073 12.606959 0.000000 10 C 3.216689 2.982712 4.496958 10.349907 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559778 12 C 3.547763 2.433840 3.607640 10.364697 1.545770 13 C 4.662619 3.414856 4.395585 11.798548 1.534867 14 C 3.024345 5.387507 7.022749 10.091613 2.551548 15 C 1.293372 4.906004 6.490547 8.862262 2.557185 16 C 5.503372 4.284768 4.648977 12.889433 2.569216 17 C 5.496465 3.706552 4.730302 12.203353 2.549174 18 C 1.379943 5.997653 7.738448 6.860809 4.434172 19 C 6.833883 5.204278 5.194821 14.190380 3.858990 20 C 6.829040 4.725099 5.264766 13.560279 3.840554 21 C 6.024543 2.196521 1.320054 12.195810 3.602618 22 C 2.309579 6.497128 7.943003 7.766668 4.815495 23 C 7.382332 5.362231 5.460635 14.471756 4.324852 24 C 2.457184 6.696884 8.571224 5.386514 5.537199 25 C 6.389274 1.319905 1.353287 11.668248 4.129643 26 C 3.741224 7.889649 9.654245 4.826546 6.828471 27 C 2.830050 6.464143 8.520411 4.829514 5.580089 28 C 4.874755 8.733901 10.565466 3.505536 7.920745 29 C 4.213306 7.466133 9.536857 3.508047 6.869388 30 C 5.067518 8.548012 10.515054 2.591444 7.942337 31 C 6.467560 9.675871 11.647926 1.157166 9.262379 32 H 3.324526 4.974927 6.090345 10.929920 2.141021 33 H 2.927094 2.737090 4.160664 9.380701 2.157690 34 H 4.017228 3.305957 3.916625 11.038456 2.189877 35 H 2.791841 5.289302 7.165928 9.303368 2.824367 36 H 4.060101 5.511331 6.982414 11.051283 2.769472 37 H 3.260329 6.392718 7.981141 10.143920 3.499911 38 H 3.774063 1.948024 4.079962 9.663176 1.941809 39 H 5.275917 3.568209 4.980925 11.509331 2.712315 40 H 7.561088 6.033660 5.737561 15.024130 4.719588 41 H 7.577488 5.307968 5.861064 13.982484 4.712733 42 H 6.367792 3.225841 2.147864 12.796102 4.009184 43 H 3.351606 7.358424 8.687279 7.734495 5.835513 44 H 7.101849 2.100456 2.148729 11.838310 4.965705 45 H 4.101071 8.320073 9.929616 5.628078 7.127260 46 H 2.447089 5.699220 7.841304 5.649220 4.787540 47 H 5.840706 9.693111 11.449759 3.485115 8.903848 48 H 4.842168 7.581267 9.713760 3.489398 7.188376 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080927 0.000000 15 C 1.507727 2.901641 3.874056 2.487047 0.000000 16 C 3.155759 3.092112 1.391419 3.839532 4.480427 17 C 3.565006 3.642732 1.393762 3.629645 4.919934 18 C 3.675779 4.427148 5.906569 4.279189 2.219739 19 C 4.431504 4.393605 2.446737 4.857948 5.814652 20 C 4.735194 4.803302 2.435135 4.685997 6.167032 21 C 4.902053 2.535277 3.618921 6.123393 5.429190 22 C 3.916048 4.579160 6.194221 4.752286 2.437154 23 C 5.061237 5.080179 2.790016 5.189344 6.518351 24 C 4.940432 5.536923 7.038974 5.331910 3.584671 25 C 5.646632 3.480457 4.222444 6.573721 6.157774 26 C 6.167117 6.686974 8.335239 6.594906 4.727559 27 C 5.213722 5.756911 7.038781 5.382988 4.116099 28 C 7.355700 7.803501 9.433189 7.669660 5.972977 29 C 6.573783 7.020147 8.305215 6.651795 5.500030 30 C 7.534404 7.952662 9.424003 7.698215 6.299844 31 C 8.913261 9.275578 10.725587 9.009073 7.715558 32 H 1.092992 2.824818 2.626018 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143347 2.580824 34 H 2.759204 1.088562 2.833627 4.233313 3.104939 35 H 2.162840 4.171543 3.551864 1.089514 2.740572 36 H 2.173435 4.244855 2.714423 1.091641 3.442830 37 H 2.164816 4.701551 4.020435 1.092139 2.717002 38 H 3.224065 2.417229 2.740487 3.772059 3.757175 39 H 3.754309 3.879383 2.126868 3.632162 4.951608 40 H 5.141130 5.074107 3.422018 5.636619 6.450426 41 H 5.619717 5.714101 3.420740 5.390122 7.028476 42 H 5.089143 2.874173 3.928329 6.399859 5.605370 43 H 4.950542 5.459987 7.196490 5.791728 3.496411 44 H 6.496734 4.463948 5.020066 7.290916 7.000546 45 H 6.353196 6.880634 8.607995 6.893692 4.856506 46 H 4.557381 5.138971 6.185342 4.630887 3.704626 47 H 8.295848 8.714972 10.420365 8.640648 6.870244 48 H 7.035112 7.438036 8.547804 6.985705 6.129603 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628510 6.822989 0.000000 19 C 1.381646 2.781082 7.985589 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736330 4.310486 6.802347 4.494559 4.988318 22 C 6.648292 7.298995 1.365074 7.994784 8.557704 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900640 7.800652 1.474503 9.251729 9.167429 25 C 4.866906 4.342548 7.253162 5.534468 5.064563 26 C 9.114149 9.158361 2.509401 10.477525 10.520476 27 C 8.087817 7.571479 2.481297 9.393145 8.944833 28 C 10.304491 10.148415 3.777945 11.661785 11.525004 29 C 9.405517 8.737000 3.759523 10.694422 10.101091 30 C 10.439454 9.964182 4.269389 11.764703 11.339262 31 C 11.787769 11.184378 5.703649 13.099173 12.550643 32 H 2.731914 3.837795 4.309579 3.952574 4.797548 33 H 4.128813 4.489837 3.605680 5.458304 5.741872 34 H 2.887867 4.129990 4.747999 4.162397 5.119897 35 H 4.569585 3.850068 4.088658 5.592990 5.005576 36 H 3.391528 3.002034 5.344933 4.173252 3.848722 37 H 4.554631 4.627868 4.298085 5.514623 5.573662 38 H 4.021848 2.914378 4.930277 5.079697 4.232794 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630479 1.082310 3.406048 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669608 4.803008 7.064712 4.355011 5.361136 43 H 7.567521 8.338519 2.208184 8.902145 9.583411 44 H 5.752707 4.892444 7.967900 6.315122 5.520079 45 H 9.242184 9.552529 2.738800 10.605508 10.886780 46 H 7.318869 6.606573 2.665640 8.581630 7.970595 47 H 11.238959 11.180445 4.653033 12.603918 12.554997 48 H 9.739577 8.813991 4.626657 10.975815 10.147270 21 22 23 24 25 21 C 0.000000 22 C 6.871179 0.000000 23 C 5.046468 8.836930 0.000000 24 C 7.780558 2.537804 9.793665 0.000000 25 C 2.088642 7.682491 5.596341 7.929390 0.000000 26 C 8.848274 3.028594 11.093503 1.398904 9.073031 27 C 7.897184 3.766952 9.746084 1.398316 7.685931 28 C 9.869685 4.409652 12.195009 2.419412 9.880203 29 C 9.024035 4.948624 10.978592 2.418901 8.618966 30 C 9.952741 5.211612 12.147112 2.795072 9.676943 31 C 11.175497 6.622374 13.421368 4.229350 10.747295 32 H 4.942147 4.218151 4.817569 5.690649 6.035915 33 H 3.202000 3.834562 6.119973 4.612908 3.872316 34 H 2.647508 4.585018 5.105695 6.003186 4.137295 35 H 6.396330 4.855754 5.746900 4.889893 6.521386 36 H 6.154747 5.777783 4.339017 6.393323 6.578681 37 H 7.004300 4.627605 5.941656 5.361500 7.592479 38 H 3.701543 5.678113 5.130486 5.604609 3.168737 39 H 4.705644 7.289021 3.369156 7.430907 4.301052 40 H 4.995278 8.488585 2.159434 9.961154 6.273275 41 H 5.779841 9.434884 2.139224 9.848306 5.540070 42 H 1.080634 6.926526 5.144348 8.160167 3.147575 43 H 7.610359 1.079206 9.807590 2.942072 8.491245 44 H 3.132766 8.509963 6.183745 8.503902 1.080562 45 H 9.030921 2.733200 11.338011 2.159268 9.483410 46 H 7.265106 4.026325 8.837762 2.141366 6.942019 47 H 10.739055 5.071800 13.186833 3.402283 10.811094 48 H 9.323986 5.888740 11.129033 3.401798 8.685131 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808575 6.135685 8.073644 7.512905 8.385548 33 H 5.715006 4.877240 6.800993 6.111590 6.975207 34 H 7.044371 6.433063 8.253316 7.736685 8.562677 35 H 6.212222 4.690101 7.152671 5.873145 7.010991 36 H 7.674909 6.365838 8.732572 7.602649 8.704868 37 H 6.501382 5.569713 7.601637 6.818378 7.743706 38 H 6.939729 5.223802 7.781784 6.292912 7.503833 39 H 8.818121 7.022824 9.700397 8.095745 9.382640 40 H 11.127643 10.211737 12.360992 11.540409 12.554157 41 H 11.225878 9.498051 12.158842 10.577491 11.867475 42 H 9.157837 8.441512 10.260458 9.624736 10.476459 43 H 2.919315 4.307843 4.252979 5.307673 5.288929 44 H 9.647244 8.110032 10.342957 8.920573 10.012844 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292656 3.274567 0.000000 34 H 9.925588 2.612023 1.778364 0.000000 35 H 8.257579 3.057096 4.236970 4.729417 0.000000 36 H 9.988264 2.501875 4.715128 4.538865 1.774128 37 H 9.058885 2.479464 4.852997 4.875062 1.772712 38 H 8.669456 4.038252 2.590204 3.468253 3.464100 39 H 10.533628 4.296521 4.529728 4.590436 3.534872 40 H 13.915564 4.479593 6.133071 4.638596 6.465410 41 H 13.016406 5.775443 6.598261 6.122224 5.566819 42 H 11.746217 4.901641 3.585895 2.547585 6.828770 43 H 6.629016 5.152923 4.678665 5.370269 5.910136 44 H 10.984954 6.968272 4.767685 5.189342 7.121370 45 H 4.580976 6.840410 5.934107 7.074861 6.670471 46 H 4.598004 5.564153 4.373560 5.917217 3.842691 47 H 2.671443 8.952575 7.697142 9.098777 8.168254 48 H 2.673004 8.039934 6.590089 8.252892 6.095076 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973579 4.807043 0.000000 39 H 3.136773 4.686493 2.431166 0.000000 40 H 4.982701 6.165437 6.055322 4.945805 0.000000 41 H 4.509619 6.275375 4.785733 2.500558 4.291371 42 H 6.422507 7.178471 4.529586 5.371294 4.634910 43 H 6.812821 5.587288 6.673628 8.349919 9.327433 44 H 7.261962 8.341006 3.693474 4.687892 7.088139 45 H 7.980132 6.702295 7.475612 9.324008 11.166272 46 H 5.540303 4.967559 4.298672 6.001521 9.453424 47 H 9.715386 8.509933 8.816674 10.758858 13.264955 48 H 7.851228 7.238210 6.365968 8.066108 11.880349 41 42 43 44 45 41 H 0.000000 42 H 6.241020 0.000000 43 H 10.479566 7.593006 0.000000 44 H 5.807362 4.162743 9.320934 0.000000 45 H 11.662265 9.216810 2.261793 10.140059 0.000000 46 H 8.478391 7.876598 4.774539 7.340576 4.286961 47 H 13.210012 11.081746 4.705404 11.281309 2.454515 48 H 10.520673 10.016798 6.327683 8.865359 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8413884760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3269 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1621 968. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000404 -0.000001410 -0.000000935 2 9 0.000000173 -0.000001126 -0.000000219 3 9 0.000000079 0.000000422 0.000000069 4 8 -0.000000251 0.000000693 0.000000414 5 7 0.000000064 -0.000000631 0.000001119 6 7 0.000000083 -0.000000044 -0.000000725 7 7 -0.000000119 0.000000160 0.000001758 8 7 -0.000000196 -0.000000591 0.000002344 9 7 -0.000000108 0.000001406 -0.000000145 10 6 0.000000038 0.000000069 -0.000000134 11 6 0.000000091 -0.000000204 -0.000000698 12 6 -0.000000010 -0.000000613 0.000000645 13 6 0.000000089 0.000000172 0.000000118 14 6 0.000000076 0.000000503 -0.000001212 15 6 -0.000000050 -0.000000466 -0.000000824 16 6 -0.000000061 -0.000000454 -0.000000177 17 6 -0.000000080 0.000000755 0.000000245 18 6 0.000000178 -0.000000427 -0.000000653 19 6 0.000000220 -0.000000358 -0.000000040 20 6 -0.000000109 0.000000871 0.000000194 21 6 -0.000000109 -0.000000675 0.000001891 22 6 0.000000230 -0.000001208 -0.000000887 23 6 -0.000000286 0.000000272 -0.000000120 24 6 0.000000005 -0.000000091 -0.000000619 25 6 -0.000000257 0.000000037 0.000002253 26 6 0.000000085 -0.000000481 -0.000000685 27 6 -0.000000008 0.000000592 -0.000000181 28 6 0.000000225 0.000000028 -0.000000683 29 6 -0.000000054 0.000001003 -0.000000219 30 6 -0.000000133 0.000000665 -0.000000311 31 6 -0.000000249 0.000000866 -0.000000036 32 1 0.000000151 -0.000000651 -0.000000955 33 1 0.000000056 -0.000000663 0.000000634 34 1 0.000000170 -0.000001117 0.000000380 35 1 -0.000000018 0.000000891 -0.000001120 36 1 0.000000044 0.000000641 -0.000001279 37 1 0.000000146 0.000000295 -0.000001826 38 1 -0.000000210 0.000000597 0.000000804 39 1 -0.000000220 0.000001228 0.000000251 40 1 0.000000101 -0.000000827 -0.000000275 41 1 -0.000000222 0.000001417 0.000000286 42 1 0.000000108 -0.000001530 0.000001570 43 1 0.000000282 -0.000001611 -0.000000936 44 1 -0.000000292 0.000000453 0.000002714 45 1 0.000000220 -0.000000943 -0.000000914 46 1 -0.000000149 0.000000866 -0.000000227 47 1 0.000000066 -0.000000302 -0.000000716 48 1 -0.000000196 0.000001521 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000743 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 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= -4.73D-11 DEPred=-5.96D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.07048018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64757 0.35243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 -0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89548 0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 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3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000020 0.000004 NO Predicted change in Energy=-1.653245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756028 2.566275 2 9 0 -3.543389 -1.064398 1.751917 3 9 0 -7.013210 -1.084986 -1.384365 4 8 0 -0.862905 0.247616 -1.285220 5 7 0 -2.102876 2.038674 0.692634 6 7 0 1.537951 -1.033557 0.245866 7 7 0 -1.813330 2.731636 -0.432862 8 7 0 -3.461686 3.752068 0.709139 9 7 0 8.616654 1.011308 -1.643880 10 6 0 -1.550183 -0.226181 -0.152426 11 6 0 -0.892476 -1.580422 0.255447 12 6 0 -1.404850 0.801808 0.992791 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804403 -2.536394 -0.938002 15 6 0 0.471523 -1.408332 0.874425 16 6 0 -3.957970 -0.864488 0.476856 17 6 0 -3.518053 -0.274832 -1.772119 18 6 0 2.642586 -0.990276 1.071791 19 6 0 -5.295654 -1.082370 0.208394 20 6 0 -4.853712 -0.481100 -2.094477 21 6 0 -3.089169 2.662018 1.353782 22 6 0 2.397836 -1.348074 2.366204 23 6 0 -5.720257 -0.881242 -1.093554 24 6 0 3.937132 -0.570119 0.504537 25 6 0 -2.655621 3.746364 -0.377881 26 6 0 5.120675 -0.636235 1.247361 27 6 0 3.989593 -0.091546 -0.808287 28 6 0 6.324547 -0.230130 0.700017 29 6 0 5.189447 0.316200 -1.365551 30 6 0 6.364502 0.249908 -0.612541 31 6 0 7.610710 0.671229 -1.184037 32 1 0 -1.541910 -2.019581 1.017027 33 1 0 -0.345665 1.026710 1.126255 34 1 0 -1.811789 0.414560 1.925211 35 1 0 -0.142163 -2.124431 -1.698769 36 1 0 -1.790163 -2.697949 -1.378295 37 1 0 -0.409406 -3.502330 -0.615956 38 1 0 -1.040492 1.204238 -1.362689 39 1 0 -2.815913 0.030285 -2.537547 40 1 0 -5.977902 -1.396767 0.987553 41 1 0 -5.224065 -0.337078 -3.102025 42 1 0 -3.493238 2.294107 2.286059 43 1 0 3.083719 -1.388949 3.198417 44 1 0 -2.683389 4.505146 -1.146708 45 1 0 5.108758 -1.015545 2.262754 46 1 0 3.072990 -0.043802 -1.382709 47 1 0 7.237142 -0.285599 1.282039 48 1 0 5.221879 0.687744 -2.383271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729062 4.677216 0.000000 4 O 4.628539 4.258001 6.293799 0.000000 5 N 5.099207 3.581370 6.179203 2.942333 0.000000 6 N 2.557395 5.299920 8.705323 3.122457 4.784749 7 N 5.971779 4.709165 6.520023 2.792880 1.353061 8 N 7.173322 4.928732 6.355562 4.797115 2.186860 9 N 9.348712 12.794790 15.771952 9.517033 11.019215 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691350 2.938085 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111506 6.391800 2.806188 5.027549 15 C 1.748212 4.124051 7.824826 3.030994 4.306091 16 C 5.219908 1.355589 3.584306 3.731101 3.451997 17 C 6.257885 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223693 9.963738 4.401857 5.642491 19 C 6.516372 2.335213 2.342410 4.863025 4.491018 20 C 7.393018 4.105110 2.352099 4.136722 4.656646 21 C 5.972006 3.775050 6.077466 4.213066 1.341063 22 C 1.717333 5.979630 10.134287 5.148937 5.875993 23 C 7.477735 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599899 11.123984 5.187704 6.582011 25 C 7.105363 5.335504 6.583581 4.034642 2.089913 26 C 4.708383 8.689298 12.424111 6.557316 7.722859 27 C 4.970609 8.015416 11.062570 4.887661 6.626369 28 C 6.081071 9.958848 13.526684 7.471872 8.727484 29 C 6.287751 9.374811 12.282855 6.053274 7.770522 30 C 6.763469 10.270558 13.466285 7.258644 8.752123 31 C 8.193880 11.663882 14.730359 8.484801 9.987270 32 H 2.772096 2.336312 6.047749 3.301753 4.109665 33 H 3.316573 3.871643 7.430924 2.586453 2.073617 34 H 3.412145 2.283809 6.344817 3.351883 2.059544 35 H 4.371217 4.959763 6.956334 2.513385 5.186005 36 H 4.780919 3.942146 5.466434 3.089470 5.179008 37 H 3.808046 4.623005 7.074194 3.836101 5.939946 38 H 5.232222 4.594776 6.396435 0.976045 2.459532 39 H 6.472754 4.486319 4.493435 2.330192 3.869899 40 H 6.911911 2.573242 2.606734 5.833754 5.187008 41 H 8.350654 5.187911 2.590514 4.760500 5.457605 42 H 5.866587 3.401085 6.105774 4.884753 2.130107 43 H 2.453444 6.790895 11.092441 6.193318 6.702858 44 H 8.044861 6.337305 7.074842 4.632484 3.131079 45 H 4.439775 8.667351 12.658925 7.060060 7.987564 46 H 4.895007 7.392156 10.139798 3.947873 5.952591 47 H 6.782489 10.818833 14.519685 8.513865 9.642903 48 H 7.109290 9.848843 12.403136 6.198712 8.058427 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606619 10.640050 12.606933 0.000000 10 C 3.216685 2.982712 4.496954 10.349898 0.000000 11 C 2.491210 4.462687 5.936507 10.037333 1.559778 12 C 3.547751 2.433840 3.607640 10.364675 1.545770 13 C 4.662618 3.414854 4.395577 11.798542 1.534867 14 C 3.024348 5.387507 7.022747 10.091619 2.551549 15 C 1.293372 4.906005 6.490545 8.862262 2.557185 16 C 5.503371 4.284761 4.648961 12.889426 2.569216 17 C 5.496463 3.706554 4.730300 12.203349 2.549174 18 C 1.379944 5.997649 7.738441 6.860809 4.434169 19 C 6.833882 5.204271 5.194803 14.190375 3.858991 20 C 6.829039 4.725099 5.264761 13.560276 3.840554 21 C 6.024533 2.196521 1.320054 12.195783 3.602615 22 C 2.309579 6.497132 7.943003 7.766670 4.815495 23 C 7.382332 5.362227 5.460623 14.471753 4.324852 24 C 2.457184 6.696874 8.571211 5.386514 5.537194 25 C 6.389268 1.319905 1.353287 11.668225 4.129641 26 C 3.741226 7.889622 9.654212 4.826546 6.828462 27 C 2.830047 6.464148 8.520416 4.829514 5.580089 28 C 4.874756 8.733872 10.565431 3.505536 7.920735 29 C 4.213304 7.466132 9.536856 3.508047 6.869386 30 C 5.067518 8.547994 10.515034 2.591444 7.942330 31 C 6.467559 9.675851 11.647903 1.157166 9.262372 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927080 2.737089 4.160666 9.380675 2.157690 34 H 4.017213 3.305957 3.916625 11.038431 2.189877 35 H 2.791845 5.289302 7.165926 9.303373 2.824368 36 H 4.060104 5.511331 6.982412 11.051288 2.769473 37 H 3.260334 6.392718 7.981138 10.143931 3.499911 38 H 3.774062 1.948025 4.079962 9.663165 1.941808 39 H 5.275915 3.568216 4.980929 11.509329 2.712315 40 H 7.561089 6.033651 5.737539 15.024125 4.719589 41 H 7.577488 5.307970 5.861063 13.982484 4.712732 42 H 6.367778 3.225841 2.147864 12.796073 4.009180 43 H 3.351606 7.358430 8.687283 7.734498 5.835514 44 H 7.101845 2.100456 2.148729 11.838288 4.965703 45 H 4.101076 8.320037 9.929570 5.628078 7.127249 46 H 2.447084 5.699245 7.841329 5.649220 4.787545 47 H 5.840708 9.693072 11.449711 3.485115 8.903836 48 H 4.842166 7.581277 9.713773 3.489397 7.188376 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155763 3.092112 1.391419 3.839541 4.480428 17 C 3.565003 3.642734 1.393762 3.629644 4.919932 18 C 3.675779 4.427137 5.906568 4.279192 2.219739 19 C 4.431507 4.393605 2.446737 4.857957 5.814652 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618915 6.123391 5.429186 22 C 3.916048 4.579157 6.194220 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189350 6.518351 24 C 4.940432 5.536908 7.038971 5.331914 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157775 26 C 6.167120 6.686947 8.335232 6.594920 4.727561 27 C 5.213719 5.756907 7.038781 5.382982 4.116098 28 C 7.355702 7.803473 9.433182 7.669673 5.972979 29 C 6.573781 7.020139 8.305214 6.651791 5.500029 30 C 7.534403 7.952642 9.423998 7.698220 6.299844 31 C 8.913261 9.275557 10.725582 9.009079 7.715558 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833629 4.233314 3.104931 35 H 2.162840 4.171541 3.551868 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740485 3.772058 3.757178 39 H 3.754305 3.879386 2.126868 3.632156 4.951606 40 H 5.141135 5.074107 3.422019 5.636631 6.450427 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089138 2.874172 3.928322 6.399855 5.605363 43 H 4.950541 5.459987 7.196489 5.791726 3.496411 44 H 6.496733 4.463947 5.020059 7.290914 7.000547 45 H 6.353201 6.880600 8.607987 6.893713 4.856510 46 H 4.557376 5.138980 6.185346 4.630869 3.704623 47 H 8.295851 8.714938 10.420356 8.640666 6.870247 48 H 7.035108 7.438034 8.547805 6.985695 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822988 0.000000 19 C 1.381645 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310486 6.802337 4.494546 4.988316 22 C 6.648290 7.298994 1.365074 7.994782 8.557702 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900637 7.800650 1.474503 9.251727 9.167428 25 C 4.866893 4.342546 7.253158 5.534453 5.064559 26 C 9.114142 9.158357 2.509401 10.477519 10.520473 27 C 8.087817 7.571480 2.481297 9.393145 8.944835 28 C 10.304483 10.148411 3.777945 11.661779 11.525002 29 C 9.405516 8.737001 3.759523 10.694422 10.101093 30 C 10.439449 9.964180 4.269390 11.764699 11.339261 31 C 11.787763 11.184376 5.703649 13.099169 12.550641 32 H 2.731917 3.837789 4.309580 3.952575 4.797543 33 H 4.128813 4.489837 3.605668 5.458304 5.741872 34 H 2.887869 4.129994 4.747983 4.162401 5.119902 35 H 4.569594 3.850070 4.088660 5.592999 5.005579 36 H 3.391541 3.002032 5.344935 4.173265 3.848723 37 H 4.554640 4.627866 4.298088 5.514633 5.573662 38 H 4.021845 2.914377 4.930278 5.079694 4.232792 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630477 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669594 4.803006 7.064698 4.354997 5.361134 43 H 7.567519 8.338518 2.208184 8.902142 9.583409 44 H 5.752693 4.892442 7.967898 6.315106 5.520073 45 H 9.242175 9.552524 2.738801 10.605501 10.886776 46 H 7.318874 6.606578 2.665639 8.581634 7.970599 47 H 11.238949 11.180440 4.653033 12.603910 12.554993 48 H 9.739578 8.813993 4.626657 10.975816 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871176 0.000000 23 C 5.046461 8.836928 0.000000 24 C 7.780542 2.537804 9.793664 0.000000 25 C 2.088642 7.682495 5.596331 7.929381 0.000000 26 C 8.848239 3.028593 11.093499 1.398904 9.073002 27 C 7.897184 3.766954 9.746085 1.398316 7.685939 28 C 9.869649 4.409652 12.195005 2.419412 9.880171 29 C 9.024030 4.948625 10.978593 2.418901 8.618968 30 C 9.952718 5.211613 12.147110 2.795073 9.676926 31 C 11.175472 6.622375 13.421365 4.229350 10.747274 32 H 4.942144 4.218151 4.817567 5.690650 6.035913 33 H 3.202001 3.834563 6.119973 4.612890 3.872317 34 H 2.647508 4.585008 5.105699 6.003166 4.137294 35 H 6.396328 4.855753 5.746907 4.889897 6.521385 36 H 6.154747 5.777782 4.339025 6.393326 6.578679 37 H 7.004297 4.627603 5.941661 5.361507 7.592478 38 H 3.701542 5.678119 5.130484 5.604606 3.168737 39 H 4.705649 7.289021 3.369156 7.430907 4.301057 40 H 4.995262 8.488582 2.159434 9.961152 6.273257 41 H 5.779842 9.434883 2.139224 9.848306 5.540069 42 H 1.080634 6.926519 5.144340 8.160148 3.147575 43 H 7.610359 1.079206 9.807588 2.942073 8.491253 44 H 3.132766 8.509969 6.183733 8.503895 1.080562 45 H 9.030875 2.733198 11.338007 2.159268 9.483370 46 H 7.265126 4.026327 8.837766 2.141366 6.942047 47 H 10.739008 5.071799 13.186828 3.402283 10.811050 48 H 9.323993 5.888742 11.129036 3.401798 8.685145 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808579 6.135683 8.073647 7.512904 8.385549 33 H 5.714974 4.877234 6.800960 6.111579 6.975183 34 H 7.044339 6.433054 8.253283 7.736672 8.562653 35 H 6.212236 4.690094 7.152684 5.873140 7.010996 36 H 7.674921 6.365832 8.732584 7.602645 8.704872 37 H 6.501404 5.569706 7.601658 6.818374 7.743716 38 H 6.939717 5.223808 7.781771 6.292913 7.503826 39 H 8.818118 7.022826 9.700394 8.095747 9.382638 40 H 11.127638 10.211737 12.360985 11.540409 12.554154 41 H 11.225876 9.498053 12.158840 10.577493 11.867475 42 H 9.157800 8.441509 10.260419 9.624728 10.476434 43 H 2.919313 4.307846 4.252979 5.307677 5.288932 44 H 9.647216 8.110043 10.342927 8.920578 10.012828 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292631 3.274573 0.000000 34 H 9.925563 2.612025 1.778364 0.000000 35 H 8.257585 3.057096 4.236965 4.729415 0.000000 36 H 9.988269 2.501875 4.715128 4.538869 1.774128 37 H 9.058895 2.479464 4.852996 4.875062 1.772712 38 H 8.669447 4.038252 2.590202 3.468253 3.464099 39 H 10.533626 4.296514 4.529728 4.590440 3.534868 40 H 13.915559 4.479597 6.133072 4.638599 6.465422 41 H 13.016406 5.775437 6.598262 6.122229 5.566821 42 H 11.746190 4.901635 3.585897 2.547583 6.828766 43 H 6.629019 5.152922 4.678669 5.370260 5.910134 44 H 10.984935 6.968269 4.767686 5.189341 7.121369 45 H 4.580976 6.840417 5.934068 7.074822 6.670492 46 H 4.598004 5.564148 4.373569 5.917221 3.842671 47 H 2.671442 8.952580 7.697103 9.098739 8.168272 48 H 2.673004 8.039931 6.590085 8.252887 6.095065 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136764 4.686487 2.431168 0.000000 40 H 4.982717 6.165450 6.055318 4.945805 0.000000 41 H 4.509616 6.275372 4.785732 2.500557 4.291370 42 H 6.422505 7.178467 4.529585 5.371297 4.634892 43 H 6.812819 5.587284 6.673636 8.349921 9.327430 44 H 7.261959 8.341004 3.693475 4.687896 7.088120 45 H 7.980152 6.702328 7.475596 9.324004 11.166265 46 H 5.540286 4.967535 4.298690 6.001526 9.453428 47 H 9.715403 8.509962 8.816656 10.758854 13.264946 48 H 7.851218 7.238197 6.365975 8.066112 11.880351 41 42 43 44 45 41 H 0.000000 42 H 6.241021 0.000000 43 H 10.479565 7.593001 0.000000 44 H 5.807359 4.162743 9.320944 0.000000 45 H 11.662264 9.216760 2.261787 10.140020 0.000000 46 H 8.478395 7.876613 4.774543 7.340608 4.286961 47 H 13.210010 11.081696 4.705402 11.281267 2.454515 48 H 10.520676 10.016801 6.327688 8.865377 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420075514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2503 994. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000304 -0.000001379 -0.000000943 2 9 0.000000197 -0.000001142 -0.000000249 3 9 -0.000000049 0.000000396 0.000000019 4 8 -0.000000055 0.000000630 0.000000271 5 7 -0.000000004 -0.000000521 0.000001437 6 7 -0.000000013 -0.000000061 -0.000000658 7 7 -0.000000176 0.000000194 0.000001563 8 7 -0.000000034 -0.000000690 0.000002368 9 7 -0.000000269 0.000001296 -0.000000034 10 6 -0.000000010 -0.000000027 -0.000000005 11 6 0.000000084 -0.000000199 -0.000000761 12 6 0.000000058 -0.000000707 0.000000659 13 6 -0.000000035 0.000000111 0.000000006 14 6 0.000000039 0.000000477 -0.000001267 15 6 0.000000239 -0.000000431 -0.000000764 16 6 0.000000093 -0.000000466 -0.000000095 17 6 -0.000000112 0.000000761 0.000000187 18 6 0.000000030 -0.000000499 -0.000000724 19 6 0.000000085 -0.000000393 -0.000000077 20 6 -0.000000108 0.000000897 0.000000162 21 6 -0.000000178 -0.000000777 0.000001731 22 6 0.000000222 -0.000001185 -0.000000803 23 6 -0.000000107 0.000000304 -0.000000022 24 6 0.000000121 -0.000000094 -0.000000520 25 6 -0.000000289 0.000000146 0.000002330 26 6 0.000000208 -0.000000406 -0.000000672 27 6 -0.000000065 0.000000643 -0.000000424 28 6 0.000000033 -0.000000082 -0.000000565 29 6 -0.000000113 0.000001004 -0.000000200 30 6 -0.000000115 0.000000621 -0.000000256 31 6 0.000000012 0.000001052 -0.000000254 32 1 0.000000166 -0.000000631 -0.000000923 33 1 0.000000045 -0.000000633 0.000000621 34 1 0.000000131 -0.000001134 0.000000421 35 1 -0.000000030 0.000000909 -0.000001090 36 1 0.000000023 0.000000654 -0.000001274 37 1 0.000000123 0.000000307 -0.000001820 38 1 -0.000000206 0.000000680 0.000000781 39 1 -0.000000216 0.000001228 0.000000291 40 1 0.000000132 -0.000000845 -0.000000235 41 1 -0.000000234 0.000001419 0.000000269 42 1 0.000000102 -0.000001426 0.000001539 43 1 0.000000319 -0.000001597 -0.000000940 44 1 -0.000000310 0.000000470 0.000002719 45 1 0.000000221 -0.000000993 -0.000000914 46 1 -0.000000136 0.000000910 -0.000000211 47 1 0.000000113 -0.000000357 -0.000000682 48 1 -0.000000232 0.000001566 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000025 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-1.65D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.61146531D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00562 D104 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.056746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756028 2.566275 2 9 0 -3.543387 -1.064395 1.751918 3 9 0 -7.013211 -1.084985 -1.384361 4 8 0 -0.862904 0.247613 -1.285222 5 7 0 -2.102874 2.038674 0.692631 6 7 0 1.537951 -1.033558 0.245866 7 7 0 -1.813331 2.731634 -0.432867 8 7 0 -3.461683 3.752068 0.709136 9 7 0 8.616653 1.011313 -1.643877 10 6 0 -1.550182 -0.226182 -0.152427 11 6 0 -0.892476 -1.580422 0.255447 12 6 0 -1.404848 0.801808 0.992789 13 6 0 -3.031913 -0.458063 -0.478803 14 6 0 -0.804403 -2.536396 -0.938001 15 6 0 0.471522 -1.408333 0.874425 16 6 0 -3.957969 -0.864487 0.476857 17 6 0 -3.518054 -0.274835 -1.772119 18 6 0 2.642586 -0.990276 1.071791 19 6 0 -5.295654 -1.082368 0.208396 20 6 0 -4.853713 -0.481102 -2.094476 21 6 0 -3.089165 2.662020 1.353780 22 6 0 2.397836 -1.348074 2.366205 23 6 0 -5.720258 -0.881241 -1.093552 24 6 0 3.937132 -0.570119 0.504537 25 6 0 -2.655620 3.746363 -0.377886 26 6 0 5.120676 -0.636245 1.247358 27 6 0 3.989590 -0.091536 -0.808282 28 6 0 6.324548 -0.230138 0.700015 29 6 0 5.189445 0.316212 -1.365546 30 6 0 6.364501 0.249910 -0.612540 31 6 0 7.610710 0.671232 -1.184034 32 1 0 -1.541911 -2.019581 1.017028 33 1 0 -0.345663 1.026711 1.126251 34 1 0 -1.811786 0.414562 1.925209 35 1 0 -0.142163 -2.124435 -1.698768 36 1 0 -1.790164 -2.697950 -1.378294 37 1 0 -0.409408 -3.502332 -0.615953 38 1 0 -1.040492 1.204235 -1.362693 39 1 0 -2.815914 0.030281 -2.537548 40 1 0 -5.977901 -1.396763 0.987557 41 1 0 -5.224066 -0.337081 -3.102024 42 1 0 -3.493233 2.294111 2.286058 43 1 0 3.083718 -1.388948 3.198418 44 1 0 -2.683391 4.505143 -1.146713 45 1 0 5.108760 -1.015564 2.262748 46 1 0 3.072987 -0.043784 -1.382703 47 1 0 7.237144 -0.285615 1.282034 48 1 0 5.221875 0.687765 -2.383263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628539 4.258001 6.293800 0.000000 5 N 5.099208 3.581369 6.179203 2.942333 0.000000 6 N 2.557396 5.299919 8.705323 3.122457 4.784747 7 N 5.971780 4.709163 6.520021 2.792880 1.353061 8 N 7.173322 4.928731 6.355562 4.797116 2.186860 9 N 9.348712 12.794787 15.771952 9.517031 11.019211 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355928 2.390868 3.841100 12 C 3.691350 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111506 6.391801 2.806188 5.027549 15 C 1.748212 4.124050 7.824826 3.030995 4.306091 16 C 5.219907 1.355589 3.584306 3.731101 3.451997 17 C 6.257885 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223691 9.963737 4.401857 5.642489 19 C 6.516371 2.335213 2.342410 4.863026 4.491017 20 C 7.393018 4.105111 2.352099 4.136722 4.656646 21 C 5.972005 3.775049 6.077466 4.213067 1.341063 22 C 1.717333 5.979628 10.134286 5.148938 5.875993 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599897 11.123984 5.187704 6.582009 25 C 7.105364 5.335502 6.583579 4.034643 2.089913 26 C 4.708383 8.689297 12.424111 6.557317 7.722861 27 C 4.970609 8.015412 11.062569 4.887658 6.626360 28 C 6.081071 9.958846 13.526684 7.471873 8.727485 29 C 6.287751 9.374807 12.282854 6.053271 7.770514 30 C 6.763469 10.270556 13.466285 7.258643 8.752119 31 C 8.193880 11.663880 14.730359 8.484800 9.987265 32 H 2.772096 2.336311 6.047748 3.301753 4.109664 33 H 3.316575 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344818 3.351883 2.059544 35 H 4.371217 4.959763 6.956336 2.513385 5.186006 36 H 4.780919 3.942147 5.466435 3.089469 5.179008 37 H 3.808045 4.623005 7.074194 3.836101 5.939946 38 H 5.232224 4.594776 6.396434 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330193 3.869900 40 H 6.911910 2.573242 2.606734 5.833754 5.187007 41 H 8.350654 5.187911 2.590514 4.760501 5.457606 42 H 5.866586 3.401085 6.105777 4.884754 2.130107 43 H 2.453445 6.790893 11.092440 6.193318 6.702857 44 H 8.044863 6.337303 7.074840 4.632485 3.131080 45 H 4.439775 8.667351 12.658925 7.060062 7.987571 46 H 4.895007 7.392151 10.139797 3.947867 5.952577 47 H 6.782489 10.818833 14.519686 8.513867 9.642907 48 H 7.109290 9.848838 12.403136 6.198707 8.058414 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936366 2.250005 0.000000 9 N 7.606619 10.640048 12.606928 0.000000 10 C 3.216684 2.982712 4.496955 10.349897 0.000000 11 C 2.491210 4.462688 5.936507 10.037334 1.559778 12 C 3.547749 2.433840 3.607640 10.364670 1.545770 13 C 4.662617 3.414853 4.395577 11.798541 1.534867 14 C 3.024349 5.387507 7.022747 10.091621 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503370 4.284759 4.648961 12.889425 2.569216 17 C 5.496463 3.706553 4.730301 12.203350 2.549174 18 C 1.379943 5.997650 7.738440 6.860809 4.434169 19 C 6.833882 5.204269 5.194802 14.190374 3.858991 20 C 6.829039 4.725097 5.264762 13.560277 3.840554 21 C 6.024531 2.196521 1.320053 12.195777 3.602616 22 C 2.309579 6.497133 7.943002 7.766669 4.815495 23 C 7.382332 5.362225 5.460623 14.471753 4.324852 24 C 2.457185 6.696873 8.571209 5.386514 5.537193 25 C 6.389268 1.319905 1.353287 11.668221 4.129642 26 C 3.741225 7.889627 9.654215 4.826546 6.828463 27 C 2.830048 6.464141 8.520406 4.829514 5.580085 28 C 4.874756 8.733876 10.565433 3.505536 7.920735 29 C 4.213305 7.466125 9.536846 3.508047 6.869383 30 C 5.067518 8.547992 10.515029 2.591444 7.942328 31 C 6.467559 9.675848 11.647898 1.157166 9.262370 32 H 3.324527 4.974928 6.090341 10.929920 2.141021 33 H 2.927078 2.737090 4.160666 9.380670 2.157690 34 H 4.017210 3.305957 3.916625 11.038426 2.189877 35 H 2.791845 5.289302 7.165927 9.303375 2.824368 36 H 4.060104 5.511330 6.982412 11.051290 2.769472 37 H 3.260335 6.392719 7.981138 10.143935 3.499911 38 H 3.774062 1.948026 4.079963 9.663164 1.941808 39 H 5.275915 3.568216 4.980931 11.509329 2.712315 40 H 7.561088 6.033648 5.737537 15.024124 4.719589 41 H 7.577488 5.307969 5.861064 13.982485 4.712732 42 H 6.367776 3.225841 2.147864 12.796066 4.009181 43 H 3.351606 7.358431 8.687281 7.734497 5.835514 44 H 7.101845 2.100456 2.148729 11.838286 4.965703 45 H 4.101075 8.320046 9.929578 5.628078 7.127251 46 H 2.447085 5.699231 7.841313 5.649220 4.787540 47 H 5.840708 9.693079 11.449717 3.485115 8.903837 48 H 4.842166 7.581265 9.713757 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155762 3.092111 1.391419 3.839542 4.480427 17 C 3.565003 3.642734 1.393762 3.629643 4.919932 18 C 3.675779 4.427136 5.906567 4.279192 2.219739 19 C 4.431506 4.393605 2.446737 4.857958 5.814651 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429185 22 C 3.916048 4.579156 6.194220 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189350 6.518351 24 C 4.940432 5.536905 7.038970 5.331915 3.584671 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167119 6.686948 8.335232 6.594918 4.727561 27 C 5.213720 5.756899 7.038779 5.382986 4.116098 28 C 7.355701 7.803473 9.433182 7.669672 5.972978 29 C 6.573781 7.020132 8.305212 6.651795 5.500029 30 C 7.534403 7.952639 9.423997 7.698222 6.299844 31 C 8.913261 9.275553 10.725581 9.009081 7.715558 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580823 34 H 2.759202 1.088562 2.833630 4.233313 3.104930 35 H 2.162840 4.171541 3.551869 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772057 3.757179 39 H 3.754305 3.879387 2.126868 3.632156 4.951607 40 H 5.141134 5.074106 3.422019 5.636631 6.450426 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089138 2.874172 3.928324 6.399856 5.605362 43 H 4.950542 5.459986 7.196489 5.791726 3.496411 44 H 6.496733 4.463948 5.020058 7.290914 7.000548 45 H 6.353200 6.880605 8.607989 6.893709 4.856509 46 H 4.557377 5.138968 6.185343 4.630877 3.704624 47 H 8.295850 8.714940 10.420357 8.640663 6.870246 48 H 7.035109 7.438024 8.547802 6.985702 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310488 6.802334 4.494546 4.988318 22 C 6.648289 7.298994 1.365074 7.994781 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800650 1.474503 9.251726 9.167428 25 C 4.866892 4.342547 7.253158 5.534452 5.064559 26 C 9.114141 9.158358 2.509401 10.477519 10.520474 27 C 8.087814 7.571479 2.481297 9.393144 8.944835 28 C 10.304482 10.148411 3.777945 11.661778 11.525002 29 C 9.405514 8.737000 3.759523 10.694420 10.101092 30 C 10.439448 9.964180 4.269390 11.764698 11.339261 31 C 11.787762 11.184376 5.703649 13.099168 12.550642 32 H 2.731916 3.837789 4.309580 3.952574 4.797542 33 H 4.128813 4.489837 3.605667 5.458304 5.741873 34 H 2.887869 4.129994 4.747981 4.162401 5.119903 35 H 4.569595 3.850071 4.088660 5.593000 5.005580 36 H 3.391542 3.002031 5.344935 4.173266 3.848723 37 H 4.554640 4.627865 4.298089 5.514633 5.573662 38 H 4.021844 2.914376 4.930279 5.079693 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669595 4.803009 7.064695 4.354999 5.361137 43 H 7.567517 8.338518 2.208184 8.902140 9.583409 44 H 5.752692 4.892442 7.967899 6.315103 5.520072 45 H 9.242175 9.552526 2.738801 10.605501 10.886777 46 H 7.318870 6.606576 2.665639 8.581632 7.970598 47 H 11.238949 11.180441 4.653033 12.603910 12.554994 48 H 9.739575 8.813992 4.626658 10.975814 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046462 8.836927 0.000000 24 C 7.780539 2.537804 9.793664 0.000000 25 C 2.088642 7.682495 5.596330 7.929380 0.000000 26 C 8.848241 3.028594 11.093499 1.398904 9.073007 27 C 7.897174 3.766953 9.746084 1.398316 7.685931 28 C 9.869649 4.409652 12.195005 2.419412 9.880175 29 C 9.024020 4.948625 10.978592 2.418901 8.618959 30 C 9.952713 5.211612 12.147110 2.795073 9.676923 31 C 11.175467 6.622375 13.421365 4.229350 10.747271 32 H 4.942144 4.218151 4.817566 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612887 3.872317 34 H 2.647508 4.585005 5.105700 6.003163 4.137294 35 H 6.396329 4.855752 5.746909 4.889897 6.521386 36 H 6.154747 5.777783 4.339026 6.393327 6.578678 37 H 7.004297 4.627603 5.941661 5.361509 7.592478 38 H 3.701543 5.678120 5.130483 5.604607 3.168738 39 H 4.705651 7.289022 3.369156 7.430907 4.301059 40 H 4.995261 8.488581 2.159434 9.961151 6.273255 41 H 5.779844 9.434883 2.139224 9.848306 5.540069 42 H 1.080634 6.926516 5.144343 8.160144 3.147575 43 H 7.610356 1.079206 9.807587 2.942072 8.491253 44 H 3.132766 8.509971 6.183731 8.503895 1.080562 45 H 9.030882 2.733199 11.338007 2.159268 9.483380 46 H 7.265111 4.026327 8.837765 2.141366 6.942032 47 H 10.739012 5.071800 13.186828 3.402283 10.811058 48 H 9.323978 5.888742 11.129035 3.401798 8.685131 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808578 6.135684 8.073647 7.512905 8.385549 33 H 5.714976 4.877224 6.800960 6.111569 6.975179 34 H 7.044339 6.433046 8.253282 7.736665 8.562649 35 H 6.212233 4.690099 7.152682 5.873145 7.010997 36 H 7.674919 6.365836 8.732583 7.602649 8.704873 37 H 6.501401 5.569714 7.601657 6.818381 7.743719 38 H 6.939721 5.223803 7.781774 6.292909 7.503825 39 H 8.818120 7.022826 9.700395 8.095746 9.382639 40 H 11.127637 10.211735 12.360985 11.540407 12.554152 41 H 11.225877 9.498053 12.158841 10.577493 11.867476 42 H 9.157800 8.441498 10.260418 9.624717 10.476428 43 H 2.919314 4.307845 4.252979 5.307676 5.288931 44 H 9.647223 8.110035 10.342932 8.920570 10.012827 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292626 3.274573 0.000000 34 H 9.925558 2.612025 1.778364 0.000000 35 H 8.257586 3.057096 4.236964 4.729414 0.000000 36 H 9.988270 2.501875 4.715127 4.538869 1.774128 37 H 9.058899 2.479464 4.852996 4.875061 1.772712 38 H 8.669446 4.038252 2.590202 3.468253 3.464099 39 H 10.533627 4.296514 4.529728 4.590441 3.534869 40 H 13.915558 4.479596 6.133072 4.638599 6.465423 41 H 13.016407 5.775436 6.598262 6.122230 5.566822 42 H 11.746183 4.901635 3.585896 2.547583 6.828767 43 H 6.629018 5.152922 4.678668 5.370258 5.910134 44 H 10.984933 6.968269 4.767686 5.189341 7.121370 45 H 4.580976 6.840416 5.934074 7.074825 6.670486 46 H 4.598005 5.564149 4.373554 5.917210 3.842680 47 H 2.671442 8.952579 7.697105 9.098740 8.168269 48 H 2.673004 8.039932 6.590073 8.252877 6.095072 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973575 4.807042 0.000000 39 H 3.136763 4.686486 2.431167 0.000000 40 H 4.982718 6.165450 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785731 2.500557 4.291370 42 H 6.422506 7.178467 4.529586 5.371300 4.634893 43 H 6.812819 5.587285 6.673638 8.349921 9.327428 44 H 7.261958 8.341005 3.693476 4.687897 7.088117 45 H 7.980147 6.702321 7.475602 9.324006 11.166265 46 H 5.540293 4.967548 4.298681 6.001525 9.453425 47 H 9.715400 8.509958 8.816660 10.758856 13.264946 48 H 7.851224 7.238208 6.365968 8.066111 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241024 0.000000 43 H 10.479565 7.592997 0.000000 44 H 5.807359 4.162743 9.320945 0.000000 45 H 11.662264 9.216766 2.261789 10.140032 0.000000 46 H 8.478395 7.876598 4.774542 7.340593 4.286961 47 H 13.210011 11.081698 4.705403 11.281276 2.454515 48 H 10.520676 10.016787 6.327687 8.865363 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421168533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000306 -0.000001392 -0.000000964 2 9 0.000000180 -0.000001143 -0.000000246 3 9 -0.000000030 0.000000402 0.000000017 4 8 -0.000000144 0.000000669 0.000000284 5 7 0.000000008 -0.000000507 0.000001266 6 7 0.000000053 -0.000000074 -0.000000619 7 7 -0.000000178 0.000000132 0.000001774 8 7 -0.000000169 -0.000000516 0.000002371 9 7 -0.000000091 0.000001351 -0.000000129 10 6 -0.000000001 0.000000016 0.000000025 11 6 0.000000101 -0.000000219 -0.000000738 12 6 0.000000011 -0.000000582 0.000000608 13 6 0.000000001 0.000000094 0.000000082 14 6 0.000000048 0.000000466 -0.000001241 15 6 0.000000071 -0.000000437 -0.000000790 16 6 0.000000072 -0.000000460 -0.000000150 17 6 -0.000000131 0.000000780 0.000000179 18 6 0.000000215 -0.000000415 -0.000000653 19 6 0.000000078 -0.000000379 -0.000000131 20 6 -0.000000140 0.000000886 0.000000174 21 6 -0.000000039 -0.000000897 0.000001724 22 6 0.000000258 -0.000001188 -0.000000918 23 6 -0.000000074 0.000000287 0.000000020 24 6 0.000000039 -0.000000095 -0.000000589 25 6 -0.000000200 0.000000029 0.000002258 26 6 0.000000091 -0.000000416 -0.000000696 27 6 -0.000000035 0.000000598 -0.000000286 28 6 0.000000112 0.000000008 -0.000000678 29 6 -0.000000040 0.000000964 -0.000000157 30 6 -0.000000014 0.000000656 -0.000000339 31 6 -0.000000369 0.000000933 -0.000000057 32 1 0.000000171 -0.000000641 -0.000000936 33 1 0.000000026 -0.000000649 0.000000628 34 1 0.000000136 -0.000001130 0.000000420 35 1 -0.000000027 0.000000907 -0.000001103 36 1 0.000000026 0.000000651 -0.000001278 37 1 0.000000127 0.000000307 -0.000001830 38 1 -0.000000178 0.000000658 0.000000771 39 1 -0.000000205 0.000001235 0.000000281 40 1 0.000000141 -0.000000839 -0.000000244 41 1 -0.000000227 0.000001417 0.000000285 42 1 0.000000056 -0.000001457 0.000001597 43 1 0.000000315 -0.000001606 -0.000000954 44 1 -0.000000318 0.000000489 0.000002712 45 1 0.000000215 -0.000000947 -0.000000888 46 1 -0.000000106 0.000000861 -0.000000222 47 1 0.000000083 -0.000000309 -0.000000667 48 1 -0.000000225 0.000001506 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002712 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000045 Search for a local minimum. Step number 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= 5.05D-11 DEPred=-1.06D-12 R=-4.78D+01 Trust test=-4.78D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.37536457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 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-3.13509 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.117213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756058 2.566261 2 9 0 -3.543387 -1.064391 1.751917 3 9 0 -7.013214 -1.084963 -1.384358 4 8 0 -0.862905 0.247617 -1.285223 5 7 0 -2.102866 2.038669 0.692643 6 7 0 1.537949 -1.033562 0.245860 7 7 0 -1.813323 2.731637 -0.432849 8 7 0 -3.461680 3.752059 0.709157 9 7 0 8.616649 1.011325 -1.643874 10 6 0 -1.550181 -0.226183 -0.152429 11 6 0 -0.892477 -1.580427 0.255436 12 6 0 -1.404841 0.801801 0.992792 13 6 0 -3.031913 -0.458057 -0.478803 14 6 0 -0.804406 -2.536393 -0.938018 15 6 0 0.471521 -1.408344 0.874415 16 6 0 -3.957970 -0.864480 0.476857 17 6 0 -3.518055 -0.274825 -1.772118 18 6 0 2.642584 -0.990286 1.071786 19 6 0 -5.295656 -1.082355 0.208398 20 6 0 -4.853715 -0.481087 -2.094474 21 6 0 -3.089160 2.662008 1.353795 22 6 0 2.397834 -1.348099 2.366195 23 6 0 -5.720260 -0.881225 -1.093550 24 6 0 3.937130 -0.570122 0.504536 25 6 0 -2.655616 3.746363 -0.377863 26 6 0 5.120662 -0.636171 1.247384 27 6 0 3.989601 -0.091609 -0.808309 28 6 0 6.324533 -0.230061 0.700042 29 6 0 5.189455 0.316141 -1.365572 30 6 0 6.364499 0.249914 -0.612539 31 6 0 7.610706 0.671240 -1.184032 32 1 0 -1.541913 -2.019589 1.017014 33 1 0 -0.345654 1.026701 1.126250 34 1 0 -1.811775 0.414550 1.925212 35 1 0 -0.142165 -2.124429 -1.698783 36 1 0 -1.790167 -2.697944 -1.378312 37 1 0 -0.409413 -3.502332 -0.615976 38 1 0 -1.040492 1.204239 -1.362689 39 1 0 -2.815914 0.030289 -2.537548 40 1 0 -5.977904 -1.396748 0.987558 41 1 0 -5.224068 -0.337064 -3.102022 42 1 0 -3.493227 2.294091 2.286070 43 1 0 3.083717 -1.388988 3.198408 44 1 0 -2.683387 4.505148 -1.146686 45 1 0 5.108737 -1.015428 2.262797 46 1 0 3.073007 -0.043914 -1.382749 47 1 0 7.237119 -0.285477 1.282083 48 1 0 5.221895 0.687638 -2.383309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099212 3.581361 6.179201 2.942333 0.000000 6 N 2.557395 5.299919 8.705323 3.122457 4.784742 7 N 5.971786 4.709157 6.520021 2.792882 1.353061 8 N 7.173327 4.928714 6.355547 4.797114 2.186860 9 N 9.348713 12.794783 15.771950 9.517028 11.019199 10 C 3.870985 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087567 6.355929 2.390868 3.841100 12 C 3.691354 2.938082 6.376878 2.406277 1.451609 13 C 5.019701 2.367564 4.130835 2.419274 2.910164 14 C 3.908881 4.111515 6.391805 2.806188 5.027549 15 C 1.748212 4.124052 7.824826 3.030997 4.306090 16 C 5.219908 1.355589 3.584306 3.731101 3.451992 17 C 6.257884 3.611493 3.608715 2.749515 3.664705 18 C 2.536378 6.223690 9.963737 4.401858 5.642483 19 C 6.516371 2.335213 2.342410 4.863025 4.491012 20 C 7.393017 4.105110 2.352099 4.136721 4.656648 21 C 5.972009 3.775033 6.077456 4.213065 1.341063 22 C 1.717332 5.979627 10.134285 5.148941 5.875992 23 C 7.477734 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599895 11.123984 5.187704 6.582000 25 C 7.105370 5.335491 6.583571 4.034642 2.089913 26 C 4.708383 8.689285 12.424107 6.557305 7.722814 27 C 4.970610 8.015421 11.062573 4.887672 6.626394 28 C 6.081072 9.958835 13.526680 7.471862 8.727442 29 C 6.287752 9.374815 12.282857 6.053282 7.770541 30 C 6.763471 10.270553 13.466284 7.258641 8.752109 31 C 8.193882 11.663877 14.730357 8.484797 9.987255 32 H 2.772096 2.336318 6.047747 3.301753 4.109664 33 H 3.316583 3.871644 7.430924 2.586450 2.073617 34 H 3.412144 2.283809 6.344822 3.351883 2.059544 35 H 4.371215 4.959771 6.956340 2.513384 5.186005 36 H 4.780917 3.942158 5.466440 3.089467 5.179009 37 H 3.808041 4.623015 7.074198 3.836100 5.939946 38 H 5.232229 4.594773 6.396431 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330192 3.869905 40 H 6.911911 2.573242 2.606734 5.833754 5.187001 41 H 8.350653 5.187911 2.590514 4.760499 5.457609 42 H 5.866587 3.401064 6.105764 4.884750 2.130106 43 H 2.453443 6.790892 11.092439 6.193323 6.702860 44 H 8.044869 6.337292 7.074831 4.632485 3.131079 45 H 4.439776 8.667332 12.658920 7.060045 7.987496 46 H 4.895008 7.392171 10.139805 3.947899 5.952652 47 H 6.782489 10.818815 14.519679 8.513850 9.642842 48 H 7.109292 9.848852 12.403142 6.198726 8.058467 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640037 12.606920 0.000000 10 C 3.216682 2.982713 4.496951 10.349892 0.000000 11 C 2.491210 4.462689 5.936504 10.037332 1.559778 12 C 3.547743 2.433840 3.607639 10.364659 1.545770 13 C 4.662616 3.414853 4.395569 11.798537 1.534867 14 C 3.024351 5.387509 7.022744 10.091621 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503370 4.284756 4.648946 12.889422 2.569216 17 C 5.496462 3.706557 4.730297 12.203346 2.549174 18 C 1.379944 5.997646 7.738436 6.860810 4.434167 19 C 6.833882 5.204265 5.194785 14.190371 3.858991 20 C 6.829038 4.725101 5.264755 13.560274 3.840554 21 C 6.024525 2.196521 1.320053 12.195768 3.602612 22 C 2.309579 6.497134 7.943004 7.766672 4.815495 23 C 7.382332 5.362224 5.460609 14.471751 4.324852 24 C 2.457185 6.696866 8.571203 5.386514 5.537190 25 C 6.389265 1.319905 1.353287 11.668213 4.129640 26 C 3.741229 7.889580 9.654162 4.826546 6.828449 27 C 2.830043 6.464180 8.520451 4.829514 5.580096 28 C 4.874759 8.733831 10.565384 3.505536 7.920722 29 C 4.213301 7.466157 9.536886 3.508046 6.869391 30 C 5.067518 8.547983 10.515023 2.591444 7.942325 31 C 6.467559 9.675838 11.647891 1.157166 9.262366 32 H 3.324527 4.974929 6.090337 10.929920 2.141021 33 H 2.927069 2.737088 4.160669 9.380656 2.157690 34 H 4.017201 3.305957 3.916624 11.038412 2.189878 35 H 2.791848 5.289304 7.165925 9.303375 2.824368 36 H 4.060106 5.511332 6.982408 11.051290 2.769473 37 H 3.260338 6.392720 7.981135 10.143937 3.499912 38 H 3.774062 1.948028 4.079962 9.663159 1.941808 39 H 5.275914 3.568224 4.980932 11.509326 2.712315 40 H 7.561089 6.033643 5.737517 15.024121 4.719589 41 H 7.577487 5.307974 5.861060 13.982482 4.712732 42 H 6.367768 3.225841 2.147865 12.796056 4.009175 43 H 3.351606 7.358436 8.687288 7.734503 5.835515 44 H 7.101843 2.100456 2.148729 11.838278 4.965702 45 H 4.101083 8.319971 9.929490 5.628078 7.127230 46 H 2.447075 5.699318 7.841405 5.649219 4.787565 47 H 5.840712 9.693011 11.449640 3.485115 8.903818 48 H 4.842161 7.581328 9.713831 3.489397 7.188387 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839548 4.480428 17 C 3.565001 3.642736 1.393762 3.629642 4.919931 18 C 3.675780 4.427128 5.906566 4.279194 2.219740 19 C 4.431509 4.393605 2.446737 4.857964 5.814652 20 C 4.735191 4.803306 2.435136 4.685998 6.167029 21 C 4.902047 2.535276 3.618909 6.123388 5.429183 22 C 3.916048 4.579153 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790017 5.189354 6.518351 24 C 4.940433 5.536896 7.038969 5.331918 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157776 26 C 6.167124 6.686910 8.335222 6.594942 4.727565 27 C 5.213715 5.756922 7.038787 5.382964 4.116095 28 C 7.355705 7.803438 9.433172 7.669692 5.972981 29 C 6.573777 7.020148 8.305218 6.651777 5.500027 30 C 7.534403 7.952628 9.423994 7.698224 6.299844 31 C 8.913260 9.275543 10.725578 9.009082 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772057 3.757181 39 H 3.754301 3.879389 2.126869 3.632151 4.951605 40 H 5.141138 5.074106 3.422019 5.636640 6.450428 41 H 5.619711 5.714106 3.420740 5.390118 7.028473 42 H 5.089132 2.874170 3.928314 6.399850 5.605357 43 H 4.950541 5.459986 7.196489 5.791723 3.496410 44 H 6.496732 4.463947 5.020054 7.290914 7.000549 45 H 6.353211 6.880547 8.607974 6.893751 4.856517 46 H 4.557367 5.139022 6.185361 4.630829 3.704618 47 H 8.295856 8.714891 10.420342 8.640694 6.870250 48 H 7.035101 7.438059 8.547814 6.985668 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822987 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736304 4.310484 6.802329 4.494532 4.988313 22 C 6.648288 7.298993 1.365074 7.994780 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800649 1.474503 9.251725 9.167428 25 C 4.866882 4.342546 7.253155 5.534441 5.064556 26 C 9.114131 9.158351 2.509402 10.477512 10.520469 27 C 8.087822 7.571486 2.481297 9.393150 8.944839 28 C 10.304473 10.148404 3.777946 11.661771 11.524997 29 C 9.405520 8.737005 3.759524 10.694425 10.101096 30 C 10.439445 9.964178 4.269390 11.764697 11.339260 31 C 11.787759 11.184373 5.703650 13.099166 12.550640 32 H 2.731918 3.837785 4.309581 3.952575 4.797538 33 H 4.128813 4.489837 3.605659 5.458305 5.741873 34 H 2.887872 4.129998 4.747970 4.162404 5.119907 35 H 4.569601 3.850070 4.088663 5.593007 5.005581 36 H 3.391550 3.002030 5.344938 4.173275 3.848723 37 H 4.554647 4.627863 4.298093 5.514640 5.573661 38 H 4.021841 2.914375 4.930280 5.079690 4.232789 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669578 4.803003 7.064687 4.354981 5.361129 43 H 7.567517 8.338518 2.208185 8.902139 9.583408 44 H 5.752683 4.892442 7.967898 6.315093 5.520070 45 H 9.242161 9.552516 2.738804 10.605490 10.886770 46 H 7.318887 6.606590 2.665639 8.581645 7.970608 47 H 11.238934 11.180430 4.653034 12.603898 12.554985 48 H 9.739587 8.814001 4.626657 10.975824 10.147279 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046452 8.836926 0.000000 24 C 7.780531 2.537805 9.793664 0.000000 25 C 2.088642 7.682497 5.596322 7.929374 0.000000 26 C 8.848191 3.028592 11.093494 1.398905 9.072956 27 C 7.897212 3.766957 9.746090 1.398316 7.685976 28 C 9.869603 4.409652 12.195000 2.419412 9.880127 29 C 9.024053 4.948629 10.978596 2.418901 8.618999 30 C 9.952705 5.211615 12.147108 2.795073 9.676916 31 C 11.175458 6.622377 13.421363 4.229350 10.747263 32 H 4.942140 4.218151 4.817565 5.690651 6.035911 33 H 3.202004 3.834563 6.119974 4.612875 3.872317 34 H 2.647508 4.584998 5.105704 6.003150 4.137294 35 H 6.396326 4.855752 5.746913 4.889901 6.521385 36 H 6.154744 5.777782 4.339031 6.393330 6.578677 37 H 7.004294 4.627602 5.941665 5.361514 7.592477 38 H 3.701543 5.678124 5.130480 5.604605 3.168739 39 H 4.705652 7.289021 3.369156 7.430907 4.301063 40 H 4.995245 8.488580 2.159433 9.961150 6.273242 41 H 5.779842 9.434882 2.139224 9.848306 5.540069 42 H 1.080634 6.926513 5.144330 8.160134 3.147575 43 H 7.610360 1.079206 9.807586 2.942074 8.491260 44 H 3.132766 8.509974 6.183723 8.503890 1.080562 45 H 9.030799 2.733194 11.338000 2.159269 9.483296 46 H 7.265191 4.026331 8.837776 2.141366 6.942127 47 H 10.738941 5.071798 13.186820 3.402283 10.810983 48 H 9.324040 5.888747 11.129042 3.401798 8.685206 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135680 8.073652 7.512901 8.385550 33 H 5.714930 4.877251 6.800919 6.111588 6.975166 34 H 7.044299 6.433063 8.253245 7.736677 8.562636 35 H 6.212259 4.690074 7.152704 5.873124 7.010999 36 H 7.674942 6.365815 8.732602 7.602631 8.704875 37 H 6.501439 5.569681 7.601689 6.818354 7.743722 38 H 6.939698 5.223830 7.781752 6.292930 7.503822 39 H 8.818113 7.022832 9.700389 8.095751 9.382637 40 H 11.127630 10.211742 12.360977 11.540412 12.554151 41 H 11.225874 9.498056 12.158837 10.577496 11.867475 42 H 9.157750 8.441532 10.260372 9.624747 10.476419 43 H 2.919310 4.307853 4.252978 5.307684 5.288936 44 H 9.647171 8.110083 10.342883 8.920614 10.012820 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292613 3.274577 0.000000 34 H 9.925545 2.612027 1.778364 0.000000 35 H 8.257587 3.057097 4.236962 4.729414 0.000000 36 H 9.988271 2.501875 4.715127 4.538872 1.774128 37 H 9.058901 2.479464 4.852995 4.875061 1.772712 38 H 8.669442 4.038251 2.590200 3.468253 3.464099 39 H 10.533624 4.296509 4.529729 4.590445 3.534865 40 H 13.915556 4.479599 6.133072 4.638602 6.465430 41 H 13.016405 5.775432 6.598262 6.122235 5.566821 42 H 11.746174 4.901628 3.585899 2.547582 6.828762 43 H 6.629023 5.152921 4.678673 5.370253 5.910133 44 H 10.984926 6.968268 4.767686 5.189341 7.121370 45 H 4.580975 6.840428 5.934004 7.074763 6.670530 46 H 4.598004 5.564140 4.373619 5.917254 3.842623 47 H 2.671442 8.952587 7.697048 9.098688 8.168301 48 H 2.673004 8.039924 6.590112 8.252905 6.095034 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136757 4.686481 2.431168 0.000000 40 H 4.982729 6.165460 6.055314 4.945804 0.000000 41 H 4.509613 6.275369 4.785730 2.500557 4.291370 42 H 6.422500 7.178461 4.529584 5.371298 4.634872 43 H 6.812817 5.587280 6.673644 8.349922 9.327427 44 H 7.261958 8.341004 3.693476 4.687902 7.088104 45 H 7.980188 6.702387 7.475565 9.323997 11.166254 46 H 5.540249 4.967479 4.298740 6.001539 9.453439 47 H 9.715430 8.510007 8.816627 10.758846 13.264934 48 H 7.851191 7.238159 6.366006 8.066119 11.880358 41 42 43 44 45 41 H 0.000000 42 H 6.241019 0.000000 43 H 10.479564 7.592999 0.000000 44 H 5.807359 4.162743 9.320954 0.000000 45 H 11.662260 9.216683 2.261773 10.139947 0.000000 46 H 8.478402 7.876671 4.774551 7.340693 4.286962 47 H 13.210005 11.081628 4.705399 11.281199 2.454514 48 H 10.520681 10.016844 6.327697 8.865445 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424127259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3451 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2829 2483. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000189 -0.000001337 -0.000000988 2 9 0.000000210 -0.000001143 -0.000000271 3 9 -0.000000144 0.000000377 -0.000000025 4 8 -0.000000040 0.000000606 0.000000137 5 7 -0.000000099 -0.000000387 0.000001393 6 7 0.000000135 0.000000012 -0.000000567 7 7 -0.000000264 0.000000083 0.000001680 8 7 -0.000000081 -0.000000493 0.000002325 9 7 -0.000000180 0.000001290 -0.000000054 10 6 -0.000000010 -0.000000067 0.000000213 11 6 0.000000087 -0.000000134 -0.000000776 12 6 0.000000058 -0.000000602 0.000000574 13 6 -0.000000071 0.000000056 -0.000000023 14 6 0.000000031 0.000000436 -0.000001306 15 6 0.000000216 -0.000000541 -0.000000652 16 6 0.000000126 -0.000000480 -0.000000054 17 6 -0.000000153 0.000000790 0.000000134 18 6 0.000000140 -0.000000530 -0.000000725 19 6 -0.000000027 -0.000000394 -0.000000196 20 6 -0.000000205 0.000000890 0.000000160 21 6 0.000000079 -0.000001114 0.000001664 22 6 0.000000255 -0.000001130 -0.000000917 23 6 0.000000134 0.000000331 0.000000130 24 6 0.000000040 -0.000000075 -0.000000587 25 6 -0.000000207 0.000000081 0.000002331 26 6 0.000000135 -0.000000387 -0.000000722 27 6 -0.000000068 0.000000641 -0.000000376 28 6 -0.000000023 -0.000000126 -0.000000528 29 6 -0.000000187 0.000000980 -0.000000132 30 6 0.000000023 0.000000654 -0.000000340 31 6 -0.000000180 0.000001052 -0.000000219 32 1 0.000000203 -0.000000628 -0.000000914 33 1 0.000000002 -0.000000630 0.000000638 34 1 0.000000103 -0.000001171 0.000000434 35 1 -0.000000033 0.000000925 -0.000001085 36 1 0.000000001 0.000000660 -0.000001278 37 1 0.000000112 0.000000308 -0.000001819 38 1 -0.000000142 0.000000745 0.000000783 39 1 -0.000000185 0.000001223 0.000000299 40 1 0.000000178 -0.000000848 -0.000000221 41 1 -0.000000229 0.000001418 0.000000265 42 1 0.000000020 -0.000001353 0.000001601 43 1 0.000000331 -0.000001582 -0.000000951 44 1 -0.000000342 0.000000501 0.000002705 45 1 0.000000238 -0.000001020 -0.000000885 46 1 -0.000000068 0.000000924 -0.000000203 47 1 0.000000135 -0.000000379 -0.000000643 48 1 -0.000000247 0.000001570 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 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= 3.64D-12 DEPred=-3.12D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.27691504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00001 0.00001 -0.98771 D11 1.09960 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-0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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=-8.675307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756039 2.566268 2 9 0 -3.543385 -1.064400 1.751916 3 9 0 -7.013213 -1.084979 -1.384358 4 8 0 -0.862906 0.247617 -1.285223 5 7 0 -2.102872 2.038672 0.692637 6 7 0 1.537950 -1.033558 0.245862 7 7 0 -1.813332 2.731635 -0.432859 8 7 0 -3.461679 3.752069 0.709151 9 7 0 8.616655 1.011312 -1.643874 10 6 0 -1.550182 -0.226182 -0.152429 11 6 0 -0.892476 -1.580424 0.255440 12 6 0 -1.404847 0.801805 0.992790 13 6 0 -3.031914 -0.458061 -0.478804 14 6 0 -0.804404 -2.536392 -0.938012 15 6 0 0.471522 -1.408337 0.874419 16 6 0 -3.957969 -0.864488 0.476856 17 6 0 -3.518056 -0.274829 -1.772119 18 6 0 2.642585 -0.990279 1.071788 19 6 0 -5.295654 -1.082368 0.208397 20 6 0 -4.853716 -0.481095 -2.094475 21 6 0 -3.089160 2.662018 1.353791 22 6 0 2.397834 -1.348082 2.366200 23 6 0 -5.720259 -0.881237 -1.093550 24 6 0 3.937131 -0.570120 0.504536 25 6 0 -2.655619 3.746365 -0.377873 26 6 0 5.120669 -0.636205 1.247373 27 6 0 3.989598 -0.091575 -0.808297 28 6 0 6.324540 -0.230099 0.700030 29 6 0 5.189453 0.316172 -1.365560 30 6 0 6.364502 0.249909 -0.612539 31 6 0 7.610710 0.671231 -1.184033 32 1 0 -1.541911 -2.019585 1.017019 33 1 0 -0.345661 1.026706 1.126252 34 1 0 -1.811784 0.414555 1.925210 35 1 0 -0.142163 -2.124429 -1.698778 36 1 0 -1.790165 -2.697944 -1.378305 37 1 0 -0.409410 -3.502330 -0.615968 38 1 0 -1.040494 1.204238 -1.362692 39 1 0 -2.815917 0.030288 -2.537548 40 1 0 -5.977900 -1.396765 0.987557 41 1 0 -5.224071 -0.337071 -3.102021 42 1 0 -3.493225 2.294107 2.286070 43 1 0 3.083716 -1.388963 3.198413 44 1 0 -2.683391 4.505147 -1.146699 45 1 0 5.108747 -1.015491 2.262775 46 1 0 3.073000 -0.043853 -1.382728 47 1 0 7.237131 -0.285545 1.282062 48 1 0 5.221889 0.687695 -2.383288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628540 4.258001 6.293800 0.000000 5 N 5.099207 3.581369 6.179203 2.942334 0.000000 6 N 2.557395 5.299916 8.705323 3.122458 4.784746 7 N 5.971781 4.709162 6.520020 2.792880 1.353061 8 N 7.173321 4.928733 6.355565 4.797117 2.186860 9 N 9.348712 12.794785 15.771954 9.517033 11.019211 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355928 2.390868 3.841100 12 C 3.691350 2.938084 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908883 4.111506 6.391802 2.806187 5.027549 15 C 1.748212 4.124047 7.824825 3.030996 4.306091 16 C 5.219904 1.355589 3.584306 3.731102 3.451997 17 C 6.257884 3.611494 3.608715 2.749517 3.664704 18 C 2.536378 6.223688 9.963737 4.401858 5.642487 19 C 6.516367 2.335213 2.342410 4.863026 4.491017 20 C 7.393016 4.105110 2.352099 4.136723 4.656647 21 C 5.972003 3.775052 6.077469 4.213068 1.341063 22 C 1.717333 5.979624 10.134284 5.148939 5.875991 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599894 11.123985 5.187705 6.582007 25 C 7.105364 5.335503 6.583579 4.034643 2.089913 26 C 4.708383 8.689288 12.424109 6.557312 7.722839 27 C 4.970609 8.015416 11.062574 4.887668 6.626382 28 C 6.081071 9.958839 13.526683 7.471869 8.727466 29 C 6.287752 9.374811 12.282859 6.053280 7.770533 30 C 6.763470 10.270554 13.466287 7.258645 8.752118 31 C 8.193881 11.663878 14.730361 8.484801 9.987265 32 H 2.772096 2.336310 6.047747 3.301753 4.109665 33 H 3.316575 3.871643 7.430923 2.586452 2.073617 34 H 3.412143 2.283809 6.344817 3.351883 2.059544 35 H 4.371217 4.959764 6.956338 2.513384 5.186006 36 H 4.780919 3.942148 5.466436 3.089466 5.179008 37 H 3.808046 4.623005 7.074194 3.836100 5.939946 38 H 5.232225 4.594775 6.396433 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330194 3.869901 40 H 6.911906 2.573242 2.606734 5.833754 5.187007 41 H 8.350653 5.187911 2.590514 4.760502 5.457607 42 H 5.866583 3.401089 6.105782 4.884756 2.130107 43 H 2.453444 6.790888 11.092438 6.193320 6.702857 44 H 8.044863 6.337304 7.074839 4.632485 3.131080 45 H 4.439775 8.667338 12.658922 7.060054 7.987533 46 H 4.895008 7.392162 10.139804 3.947887 5.952621 47 H 6.782488 10.818821 14.519683 8.513860 9.642876 48 H 7.109291 9.848846 12.403143 6.198721 8.058448 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606619 10.640051 12.606927 0.000000 10 C 3.216684 2.982711 4.496956 10.349897 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559777 12 C 3.547748 2.433840 3.607640 10.364670 1.545770 13 C 4.662617 3.414852 4.395580 11.798542 1.534867 14 C 3.024350 5.387506 7.022748 10.091620 2.551548 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284758 4.648963 12.889425 2.569216 17 C 5.496465 3.706552 4.730305 12.203352 2.549174 18 C 1.379944 5.997649 7.738437 6.860809 4.434169 19 C 6.833881 5.204267 5.194805 14.190375 3.858990 20 C 6.829040 4.725096 5.264765 13.560280 3.840554 21 C 6.024528 2.196521 1.320054 12.195775 3.602617 22 C 2.309579 6.497133 7.942999 7.766670 4.815494 23 C 7.382333 5.362223 5.460626 14.471755 4.324852 24 C 2.457185 6.696873 8.571206 5.386514 5.537193 25 C 6.389268 1.319905 1.353287 11.668223 4.129642 26 C 3.741227 7.889606 9.654186 4.826545 6.828456 27 C 2.830046 6.464167 8.520432 4.829514 5.580094 28 C 4.874757 8.733858 10.565407 3.505536 7.920730 29 C 4.213303 7.466149 9.536870 3.508047 6.869390 30 C 5.067518 8.547994 10.515028 2.591444 7.942329 31 C 6.467559 9.675851 11.647897 1.157166 9.262371 32 H 3.324527 4.974927 6.090342 10.929920 2.141021 33 H 2.927075 2.737091 4.160666 9.380668 2.157690 34 H 4.017208 3.305957 3.916625 11.038424 2.189878 35 H 2.791846 5.289301 7.165928 9.303374 2.824368 36 H 4.060105 5.511328 6.982413 11.051289 2.769472 37 H 3.260337 6.392718 7.981139 10.143934 3.499911 38 H 3.774064 1.948026 4.079964 9.663168 1.941808 39 H 5.275918 3.568216 4.980935 11.509333 2.712315 40 H 7.561087 6.033647 5.737540 15.024123 4.719588 41 H 7.577490 5.307968 5.861068 13.982489 4.712732 42 H 6.367773 3.225841 2.147864 12.796062 4.009183 43 H 3.351606 7.358433 8.687279 7.734499 5.835514 44 H 7.101845 2.100456 2.148729 11.838289 4.965703 45 H 4.101079 8.320010 9.929530 5.628078 7.127240 46 H 2.447080 5.699282 7.841364 5.649219 4.787556 47 H 5.840710 9.693049 11.449676 3.485115 8.903829 48 H 4.842163 7.581305 9.713800 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839542 4.480426 17 C 3.565002 3.642735 1.393762 3.629643 4.919933 18 C 3.675779 4.427133 5.906567 4.279193 2.219739 19 C 4.431506 4.393605 2.446737 4.857959 5.814650 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902051 2.535276 3.618919 6.123393 5.429185 22 C 3.916048 4.579154 6.194219 4.752286 2.437154 23 C 5.061237 5.080180 2.790016 5.189351 6.518350 24 C 4.940432 5.536903 7.038971 5.331916 3.584671 25 C 5.646631 3.480457 4.222438 6.573720 6.157776 26 C 6.167122 6.686930 8.335228 6.594930 4.727562 27 C 5.213718 5.756915 7.038786 5.382974 4.116097 28 C 7.355703 7.803458 9.433178 7.669682 5.972979 29 C 6.573779 7.020145 8.305218 6.651785 5.500028 30 C 7.534403 7.952638 9.423998 7.698222 6.299844 31 C 8.913260 9.275553 10.725582 9.009080 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833630 4.233314 3.104929 35 H 2.162840 4.171541 3.551870 1.089514 2.740572 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772056 3.757181 39 H 3.754304 3.879387 2.126869 3.632155 4.951608 40 H 5.141134 5.074106 3.422019 5.636632 6.450424 41 H 5.619714 5.714105 3.420740 5.390121 7.028475 42 H 5.089140 2.874172 3.928328 6.399858 5.605361 43 H 4.950541 5.459985 7.196488 5.791726 3.496410 44 H 6.496733 4.463948 5.020059 7.290914 7.000549 45 H 6.353205 6.880576 8.607981 6.893731 4.856512 46 H 4.557373 5.139001 6.185355 4.630852 3.704621 47 H 8.295853 8.714918 10.420350 8.640679 6.870248 48 H 7.035105 7.438048 8.547812 6.985683 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736320 4.310491 6.802331 4.494549 4.988321 22 C 6.648286 7.298994 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866893 4.342548 7.253157 5.534452 5.064560 26 C 9.114135 9.158356 2.509402 10.477514 10.520473 27 C 8.087820 7.571486 2.481297 9.393148 8.944841 28 C 10.304477 10.148410 3.777946 11.661774 11.525002 29 C 9.405518 8.737007 3.759523 10.694425 10.101098 30 C 10.439447 9.964182 4.269390 11.764699 11.339264 31 C 11.787761 11.184378 5.703649 13.099168 12.550645 32 H 2.731915 3.837787 4.309580 3.952572 4.797540 33 H 4.128813 4.489837 3.605664 5.458304 5.741873 34 H 2.887869 4.129995 4.747977 4.162401 5.119903 35 H 4.569596 3.850072 4.088661 5.593002 5.005582 36 H 3.391543 3.002030 5.344937 4.173268 3.848723 37 H 4.554640 4.627864 4.298092 5.514633 5.573661 38 H 4.021843 2.914375 4.930281 5.079692 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669600 4.803014 7.064690 4.355004 5.361142 43 H 7.567514 8.338518 2.208185 8.902137 9.583408 44 H 5.752692 4.892442 7.967899 6.315103 5.520072 45 H 9.242166 9.552522 2.738802 10.605493 10.886774 46 H 7.318881 6.606587 2.665639 8.581641 7.970607 47 H 11.238941 11.180438 4.653033 12.603903 12.554992 48 H 9.739583 8.814001 4.626657 10.975822 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046465 8.836925 0.000000 24 C 7.780535 2.537805 9.793664 0.000000 25 C 2.088642 7.682494 5.596330 7.929379 0.000000 26 C 8.848214 3.028592 11.093497 1.398904 9.072982 27 C 7.897197 3.766955 9.746089 1.398316 7.685958 28 C 9.869626 4.409652 12.195003 2.419412 9.880153 29 C 9.024040 4.948627 10.978597 2.418901 8.618985 30 C 9.952711 5.211613 12.147111 2.795073 9.676924 31 C 11.175465 6.622375 13.421367 4.229350 10.747272 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202000 3.834561 6.119973 4.612883 3.872318 34 H 2.647508 4.585002 5.105700 6.003159 4.137294 35 H 6.396330 4.855753 5.746911 4.889899 6.521386 36 H 6.154749 5.777783 4.339027 6.393328 6.578677 37 H 7.004299 4.627605 5.941661 5.361512 7.592478 38 H 3.701544 5.678122 5.130482 5.604609 3.168739 39 H 4.705654 7.289022 3.369156 7.430910 4.301060 40 H 4.995264 8.488577 2.159434 9.961149 6.273255 41 H 5.779848 9.434883 2.139224 9.848309 5.540070 42 H 1.080634 6.926510 5.144348 8.160138 3.147575 43 H 7.610354 1.079206 9.807585 2.942073 8.491254 44 H 3.132766 8.509970 6.183731 8.503895 1.080562 45 H 9.030836 2.733196 11.338003 2.159268 9.483337 46 H 7.265156 4.026329 8.837773 2.141366 6.942086 47 H 10.738974 5.071798 13.186825 3.402283 10.811022 48 H 9.324015 5.888744 11.129042 3.401798 8.685177 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135682 8.073649 7.512902 8.385549 33 H 5.714955 4.877243 6.800942 6.111585 6.975177 34 H 7.044321 6.433060 8.253267 7.736676 8.562647 35 H 6.212246 4.690085 7.152693 5.873133 7.010997 36 H 7.674931 6.365824 8.732593 7.602639 8.704873 37 H 6.501421 5.569695 7.601673 6.818365 7.743719 38 H 6.939712 5.223822 7.781766 6.292926 7.503829 39 H 8.818119 7.022834 9.700396 8.095754 9.382643 40 H 11.127631 10.211739 12.360980 11.540411 12.554152 41 H 11.225878 9.498059 12.158843 10.577499 11.867480 42 H 9.157772 8.441518 10.260393 9.624735 10.476424 43 H 2.919311 4.307849 4.252978 5.307679 5.288933 44 H 9.647198 8.110065 10.342910 8.920599 10.012829 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292625 3.274574 0.000000 34 H 9.925556 2.612026 1.778364 0.000000 35 H 8.257586 3.057096 4.236963 4.729414 0.000000 36 H 9.988270 2.501875 4.715126 4.538869 1.774128 37 H 9.058898 2.479464 4.852995 4.875062 1.772712 38 H 8.669450 4.038252 2.590203 3.468254 3.464098 39 H 10.533630 4.296512 4.529729 4.590442 3.534870 40 H 13.915557 4.479595 6.133071 4.638599 6.465425 41 H 13.016411 5.775434 6.598262 6.122230 5.566824 42 H 11.746179 4.901638 3.585895 2.547583 6.828769 43 H 6.629020 5.152921 4.678668 5.370256 5.910134 44 H 10.984936 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840421 5.934039 7.074795 6.670509 46 H 4.598004 5.564145 4.373594 5.917238 3.842650 47 H 2.671442 8.952582 7.697079 9.098716 8.168285 48 H 2.673004 8.039928 6.590100 8.252897 6.095051 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136760 4.686485 2.431167 0.000000 40 H 4.982720 6.165450 6.055317 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291371 42 H 6.422510 7.178469 4.529587 5.371304 4.634898 43 H 6.812819 5.587285 6.673641 8.349922 9.327424 44 H 7.261957 8.341004 3.693476 4.687898 7.088117 45 H 7.980168 6.702356 7.475585 9.324004 11.166256 46 H 5.540270 4.967511 4.298717 6.001537 9.453434 47 H 9.715415 8.509983 8.816647 10.758854 13.264938 48 H 7.851206 7.238180 6.365994 8.066121 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807359 4.162743 9.320947 0.000000 45 H 11.662264 9.216719 2.261780 10.139988 0.000000 46 H 8.478403 7.876639 4.774547 7.340650 4.286962 47 H 13.210011 11.081660 4.705400 11.281239 2.454514 48 H 10.520684 10.016820 6.327691 8.865413 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420647365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3131 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2433 725. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000372 -0.000001398 -0.000000922 2 9 0.000000160 -0.000001133 -0.000000202 3 9 -0.000000048 0.000000408 0.000000018 4 8 -0.000000203 0.000000689 0.000000322 5 7 -0.000000149 -0.000000506 0.000001323 6 7 -0.000000060 -0.000000151 -0.000000666 7 7 -0.000000031 0.000000182 0.000001639 8 7 -0.000000191 -0.000000660 0.000002430 9 7 -0.000000330 0.000001280 -0.000000026 10 6 -0.000000024 0.000000037 -0.000000087 11 6 0.000000084 -0.000000234 -0.000000710 12 6 0.000000039 -0.000000632 0.000000553 13 6 -0.000000041 0.000000107 0.000000110 14 6 0.000000069 0.000000481 -0.000001251 15 6 0.000000158 -0.000000358 -0.000000904 16 6 0.000000116 -0.000000406 -0.000000268 17 6 -0.000000083 0.000000773 0.000000259 18 6 0.000000072 -0.000000367 -0.000000658 19 6 0.000000106 -0.000000377 -0.000000063 20 6 -0.000000078 0.000000896 0.000000144 21 6 -0.000000074 -0.000000771 0.000001809 22 6 0.000000273 -0.000001254 -0.000000795 23 6 -0.000000144 0.000000266 -0.000000001 24 6 0.000000133 -0.000000102 -0.000000514 25 6 -0.000000227 0.000000031 0.000002263 26 6 0.000000091 -0.000000453 -0.000000680 27 6 -0.000000129 0.000000593 -0.000000259 28 6 0.000000055 -0.000000080 -0.000000415 29 6 -0.000000203 0.000000985 -0.000000332 30 6 -0.000000195 0.000000591 -0.000000229 31 6 0.000000332 0.000001161 -0.000000365 32 1 0.000000182 -0.000000661 -0.000000925 33 1 0.000000076 -0.000000636 0.000000646 34 1 0.000000136 -0.000001130 0.000000407 35 1 -0.000000041 0.000000891 -0.000001086 36 1 0.000000050 0.000000648 -0.000001271 37 1 0.000000130 0.000000303 -0.000001827 38 1 -0.000000161 0.000000616 0.000000804 39 1 -0.000000210 0.000001231 0.000000285 40 1 0.000000121 -0.000000837 -0.000000242 41 1 -0.000000239 0.000001412 0.000000277 42 1 0.000000083 -0.000001457 0.000001524 43 1 0.000000307 -0.000001609 -0.000000960 44 1 -0.000000304 0.000000469 0.000002713 45 1 0.000000213 -0.000000916 -0.000000913 46 1 -0.000000133 0.000000836 -0.000000250 47 1 0.000000125 -0.000000270 -0.000000673 48 1 -0.000000185 0.000001513 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000740 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 0.000000072 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= -2.55D-11 DEPred=-8.68D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.16883905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -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 0.000371 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.195186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756086 2.566247 2 9 0 -3.543385 -1.064386 1.751917 3 9 0 -7.013220 -1.084937 -1.384350 4 8 0 -0.862906 0.247619 -1.285227 5 7 0 -2.102857 2.038663 0.692653 6 7 0 1.537948 -1.033568 0.245853 7 7 0 -1.813318 2.731638 -0.432837 8 7 0 -3.461676 3.752050 0.709178 9 7 0 8.616646 1.011340 -1.643868 10 6 0 -1.550179 -0.226185 -0.152433 11 6 0 -0.892478 -1.580433 0.255424 12 6 0 -1.404832 0.801793 0.992792 13 6 0 -3.031913 -0.458053 -0.478803 14 6 0 -0.804409 -2.536393 -0.938035 15 6 0 0.471520 -1.408357 0.874404 16 6 0 -3.957970 -0.864471 0.476858 17 6 0 -3.518056 -0.274818 -1.772118 18 6 0 2.642583 -0.990296 1.071781 19 6 0 -5.295658 -1.082340 0.208401 20 6 0 -4.853718 -0.481074 -2.094471 21 6 0 -3.089152 2.661996 1.353810 22 6 0 2.397832 -1.348123 2.366186 23 6 0 -5.720264 -0.881207 -1.093545 24 6 0 3.937128 -0.570125 0.504534 25 6 0 -2.655613 3.746362 -0.377843 26 6 0 5.120648 -0.636103 1.247408 27 6 0 3.989612 -0.091676 -0.808333 28 6 0 6.324518 -0.229989 0.700069 29 6 0 5.189465 0.316077 -1.365595 30 6 0 6.364497 0.249920 -0.612536 31 6 0 7.610704 0.671251 -1.184028 32 1 0 -1.541915 -2.019598 1.016999 33 1 0 -0.345644 1.026692 1.126245 34 1 0 -1.811760 0.414539 1.925213 35 1 0 -0.142167 -2.124425 -1.698798 36 1 0 -1.790170 -2.697938 -1.378330 37 1 0 -0.409418 -3.502334 -0.615999 38 1 0 -1.040491 1.204241 -1.362688 39 1 0 -2.815916 0.030293 -2.537549 40 1 0 -5.977905 -1.396729 0.987563 41 1 0 -5.224073 -0.337048 -3.102018 42 1 0 -3.493217 2.294072 2.286083 43 1 0 3.083715 -1.389024 3.198398 44 1 0 -2.683387 4.505151 -1.146662 45 1 0 5.108714 -1.015303 2.262842 46 1 0 3.073027 -0.044033 -1.382793 47 1 0 7.237094 -0.285349 1.282131 48 1 0 5.221915 0.687524 -2.383350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729058 4.677215 0.000000 4 O 4.628547 4.258001 6.293798 0.000000 5 N 5.099214 3.581351 6.179197 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122458 4.784736 7 N 5.971791 4.709149 6.520015 2.792884 1.353061 8 N 7.173329 4.928696 6.355531 4.797114 2.186860 9 N 9.348715 12.794779 15.771951 9.517027 11.019187 10 C 3.870986 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087573 6.355930 2.390869 3.841099 12 C 3.691356 2.938079 6.376878 2.406276 1.451609 13 C 5.019700 2.367564 4.130835 2.419274 2.910162 14 C 3.908879 4.111525 6.391810 2.806186 5.027549 15 C 1.748212 4.124053 7.824826 3.030999 4.306089 16 C 5.219907 1.355589 3.584306 3.731101 3.451985 17 C 6.257883 3.611493 3.608715 2.749514 3.664707 18 C 2.536379 6.223687 9.963737 4.401860 5.642476 19 C 6.516369 2.335213 2.342410 4.863024 4.491005 20 C 7.393015 4.105110 2.352099 4.136720 4.656648 21 C 5.972009 3.775016 6.077445 4.213064 1.341063 22 C 1.717332 5.979624 10.134283 5.148944 5.875988 23 C 7.477732 3.587340 1.340824 4.990482 4.980137 24 C 3.983456 7.599891 11.123985 5.187704 6.581990 25 C 7.105374 5.335477 6.583558 4.034643 2.089913 26 C 4.708383 8.689271 12.424103 6.557295 7.722769 27 C 4.970611 8.015428 11.062579 4.887686 6.626423 28 C 6.081073 9.958822 13.526677 7.471852 8.727399 29 C 6.287754 9.374820 12.282863 6.053292 7.770564 30 C 6.763472 10.270549 13.466285 7.258641 8.752097 31 C 8.193884 11.663873 14.730359 8.484796 9.987243 32 H 2.772095 2.336325 6.047747 3.301753 4.109664 33 H 3.316591 3.871643 7.430924 2.586448 2.073617 34 H 3.412140 2.283807 6.344826 3.351882 2.059544 35 H 4.371214 4.959779 6.956348 2.513384 5.186005 36 H 4.780915 3.942170 5.466448 3.089465 5.179009 37 H 3.808038 4.623026 7.074204 3.836100 5.939946 38 H 5.232234 4.594770 6.396428 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330191 3.869910 40 H 6.911909 2.573242 2.606734 5.833753 5.186992 41 H 8.350650 5.187911 2.590514 4.760498 5.457611 42 H 5.866584 3.401043 6.105751 4.884748 2.130106 43 H 2.453442 6.790888 11.092436 6.193328 6.702860 44 H 8.044874 6.337279 7.074817 4.632487 3.131079 45 H 4.439777 8.667311 12.658915 7.060029 7.987426 46 H 4.895010 7.392188 10.139815 3.947929 5.952720 47 H 6.782489 10.818796 14.519673 8.513835 9.642780 48 H 7.109294 9.848864 12.403150 6.198744 8.058515 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606619 10.640027 12.606910 0.000000 10 C 3.216680 2.982714 4.496949 10.349888 0.000000 11 C 2.491210 4.462690 5.936501 10.037333 1.559778 12 C 3.547735 2.433840 3.607639 10.364647 1.545770 13 C 4.662615 3.414852 4.395562 11.798535 1.534867 14 C 3.024354 5.387510 7.022741 10.091625 2.551549 15 C 1.293372 4.906008 6.490542 8.862263 2.557185 16 C 5.503370 4.284749 4.648930 12.889419 2.569217 17 C 5.496462 3.706560 4.730294 12.203346 2.549173 18 C 1.379944 5.997643 7.738431 6.860811 4.434165 19 C 6.833883 5.204258 5.194766 14.190370 3.858991 20 C 6.829039 4.725101 5.264748 13.560275 3.840553 21 C 6.024518 2.196522 1.320053 12.195756 3.602610 22 C 2.309579 6.497135 7.943002 7.766675 4.815494 23 C 7.382333 5.362220 5.460595 14.471751 4.324853 24 C 2.457185 6.696860 8.571195 5.386516 5.537187 25 C 6.389263 1.319905 1.353287 11.668204 4.129639 26 C 3.741233 7.889537 9.654111 4.826547 6.828435 27 C 2.830039 6.464216 8.520491 4.829515 5.580106 28 C 4.874761 8.733790 10.565336 3.505537 7.920709 29 C 4.213298 7.466187 9.536920 3.508047 6.869397 30 C 5.067518 8.547975 10.515014 2.591444 7.942321 31 C 6.467559 9.675829 11.647882 1.157166 9.262363 32 H 3.324528 4.974929 6.090333 10.929921 2.141021 33 H 2.927060 2.737087 4.160670 9.380640 2.157689 34 H 4.017189 3.305956 3.916624 11.038396 2.189878 35 H 2.791851 5.289306 7.165923 9.303379 2.824369 36 H 4.060108 5.511333 6.982404 11.051293 2.769474 37 H 3.260343 6.392721 7.981132 10.143944 3.499912 38 H 3.774062 1.948031 4.079963 9.663155 1.941807 39 H 5.275914 3.568232 4.980935 11.509327 2.712314 40 H 7.561090 6.033633 5.737494 15.024119 4.719589 41 H 7.577488 5.307976 5.861056 13.982484 4.712731 42 H 6.367759 3.225841 2.147865 12.796043 4.009171 43 H 3.351606 7.358441 8.687290 7.734507 5.835516 44 H 7.101843 2.100456 2.148729 11.838272 4.965701 45 H 4.101091 8.319903 9.929407 5.628077 7.127210 46 H 2.447066 5.699397 7.841488 5.649220 4.787588 47 H 5.840716 9.692950 11.449566 3.485116 8.903800 48 H 4.842156 7.581386 9.713897 3.489397 7.188401 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487046 0.000000 16 C 3.155768 3.092110 1.391419 3.839556 4.480428 17 C 3.564999 3.642738 1.393762 3.629641 4.919930 18 C 3.675780 4.427120 5.906564 4.279197 2.219740 19 C 4.431512 4.393604 2.446737 4.857973 5.814653 20 C 4.735189 4.803307 2.435136 4.685998 6.167029 21 C 4.902044 2.535276 3.618902 6.123386 5.429180 22 C 3.916048 4.579149 6.194217 4.752285 2.437154 23 C 5.061239 5.080182 2.790017 5.189359 6.518351 24 C 4.940433 5.536885 7.038967 5.331922 3.584672 25 C 5.646629 3.480457 4.222428 6.573718 6.157776 26 C 6.167129 6.686872 8.335212 6.594965 4.727568 27 C 5.213711 5.756940 7.038795 5.382945 4.116093 28 C 7.355709 7.803404 9.433163 7.669713 5.972983 29 C 6.573773 7.020161 8.305224 6.651761 5.500025 30 C 7.534403 7.952616 9.423992 7.698227 6.299845 31 C 8.913261 9.275531 10.725576 9.009086 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802581 1.090993 3.463624 4.143343 2.580822 34 H 2.759201 1.088562 2.833635 4.233314 3.104919 35 H 2.162840 4.171539 3.551875 1.089514 2.740572 36 H 2.173435 4.244859 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717001 38 H 3.224066 2.417228 2.740481 3.772056 3.757183 39 H 3.754298 3.879392 2.126869 3.632145 4.951603 40 H 5.141142 5.074104 3.422019 5.636650 6.450429 41 H 5.619710 5.714108 3.420740 5.390117 7.028472 42 H 5.089127 2.874170 3.928306 6.399845 5.605351 43 H 4.950540 5.459984 7.196487 5.791722 3.496410 44 H 6.496732 4.463947 5.020050 7.290913 7.000551 45 H 6.353221 6.880490 8.607959 6.893791 4.856523 46 H 4.557358 5.139070 6.185378 4.630786 3.704612 47 H 8.295862 8.714842 10.420328 8.640724 6.870253 48 H 7.035095 7.438088 8.547826 6.985639 6.129594 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822986 0.000000 19 C 1.381645 2.781081 7.985584 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736290 4.310483 6.802321 4.494516 4.988309 22 C 6.648286 7.298992 1.365074 7.994777 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800649 1.474503 9.251724 9.167428 25 C 4.866871 4.342545 7.253152 5.534426 5.064552 26 C 9.114121 9.158345 2.509403 10.477504 10.520465 27 C 8.087829 7.571493 2.481297 9.393157 8.944846 28 C 10.304463 10.148398 3.777947 11.661763 11.524993 29 C 9.405525 8.737011 3.759524 10.694430 10.101101 30 C 10.439443 9.964178 4.269391 11.764695 11.339261 31 C 11.787757 11.184373 5.703651 13.099164 12.550641 32 H 2.731920 3.837781 4.309581 3.952577 4.797535 33 H 4.128813 4.489837 3.605650 5.458304 5.741873 34 H 2.887874 4.130002 4.747956 4.162406 5.119911 35 H 4.569608 3.850071 4.088666 5.593015 5.005584 36 H 3.391560 3.002027 5.344940 4.173286 3.848723 37 H 4.554655 4.627861 4.298098 5.514648 5.573661 38 H 4.021839 2.914375 4.930280 5.079687 4.232788 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669562 4.803000 7.064676 4.354964 5.361124 43 H 7.567514 8.338517 2.208185 8.902136 9.583407 44 H 5.752671 4.892441 7.967897 6.315078 5.520065 45 H 9.242145 9.552507 2.738806 10.605478 10.886764 46 H 7.318903 6.606604 2.665638 8.581658 7.970620 47 H 11.238920 11.180421 4.653035 12.603887 12.554979 48 H 9.739598 8.814012 4.626658 10.975834 10.147288 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046442 8.836924 0.000000 24 C 7.780520 2.537806 9.793664 0.000000 25 C 2.088642 7.682498 5.596311 7.929369 0.000000 26 C 8.848141 3.028590 11.093489 1.398905 9.072909 27 C 7.897245 3.766960 9.746096 1.398316 7.686018 28 C 9.869557 4.409652 12.194995 2.419413 9.880082 29 C 9.024079 4.948632 10.978602 2.418902 8.619035 30 C 9.952694 5.211617 12.147109 2.795074 9.676909 31 C 11.175447 6.622380 13.421364 4.229351 10.747256 32 H 4.942136 4.218151 4.817564 5.690651 6.035909 33 H 3.202006 3.834561 6.119974 4.612861 3.872318 34 H 2.647508 4.584987 5.105708 6.003134 4.137294 35 H 6.396325 4.855753 5.746920 4.889905 6.521386 36 H 6.154741 5.777782 4.339038 6.393334 6.578675 37 H 7.004291 4.627603 5.941670 5.361521 7.592477 38 H 3.701543 5.678127 5.130478 5.604604 3.168740 39 H 4.705655 7.289021 3.369156 7.430907 4.301068 40 H 4.995226 8.488577 2.159433 9.961149 6.273224 41 H 5.779840 9.434880 2.139224 9.848307 5.540067 42 H 1.080634 6.926505 5.144319 8.160121 3.147575 43 H 7.610359 1.079206 9.807584 2.942076 8.491265 44 H 3.132766 8.509977 6.183712 8.503887 1.080562 45 H 9.030719 2.733190 11.337993 2.159269 9.483219 46 H 7.265262 4.026335 8.837787 2.141365 6.942214 47 H 10.738871 5.071797 13.186812 3.402283 10.810914 48 H 9.324095 5.888751 11.129051 3.401799 8.685274 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808590 6.135676 8.073656 7.512897 8.385550 33 H 5.714886 4.877272 6.800878 6.111602 6.975151 34 H 7.044257 6.433075 8.253207 7.736684 8.562620 35 H 6.212283 4.690053 7.152725 5.873107 7.011003 36 H 7.674964 6.365798 8.732622 7.602616 8.704878 37 H 6.501476 5.569654 7.601721 6.818332 7.743729 38 H 6.939676 5.223853 7.781731 6.292948 7.503819 39 H 8.818109 7.022840 9.700384 8.095757 9.382638 40 H 11.127621 10.211748 12.360969 11.540417 12.554149 41 H 11.225872 9.498062 12.158836 10.577501 11.867477 42 H 9.157699 8.441560 10.260325 9.624770 10.476406 43 H 2.919305 4.307859 4.252977 5.307691 5.288940 44 H 9.647125 8.110129 10.342839 8.920654 10.012816 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292598 3.274581 0.000000 34 H 9.925529 2.612028 1.778364 0.000000 35 H 8.257591 3.057097 4.236958 4.729412 0.000000 36 H 9.988274 2.501875 4.715127 4.538874 1.774128 37 H 9.058908 2.479464 4.852995 4.875061 1.772712 38 H 8.669439 4.038251 2.590198 3.468253 3.464098 39 H 10.533625 4.296504 4.529729 4.590449 3.534862 40 H 13.915554 4.479603 6.133072 4.638603 6.465440 41 H 13.016407 5.775427 6.598262 6.122239 5.566823 42 H 11.746161 4.901622 3.585902 2.547581 6.828758 43 H 6.629028 5.152920 4.678675 5.370244 5.910132 44 H 10.984921 6.968266 4.767686 5.189341 7.121372 45 H 4.580975 6.840439 5.933938 7.074702 6.670570 46 H 4.598005 5.564131 4.373675 5.917292 3.842573 47 H 2.671442 8.952593 7.696991 9.098636 8.168332 48 H 2.673005 8.039918 6.590145 8.252928 6.095002 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136748 4.686474 2.431170 0.000000 40 H 4.982742 6.165471 6.055311 4.945804 0.000000 41 H 4.509611 6.275367 4.785729 2.500557 4.291370 42 H 6.422496 7.178456 4.529584 5.371299 4.634851 43 H 6.812815 5.587279 6.673650 8.349922 9.327423 44 H 7.261956 8.341004 3.693478 4.687908 7.088085 45 H 7.980226 6.702450 7.475531 9.323990 11.166242 46 H 5.540210 4.967418 4.298793 6.001553 9.453452 47 H 9.715459 8.510055 8.816596 10.758839 13.264922 48 H 7.851163 7.238117 6.366041 8.066130 11.880368 41 42 43 44 45 41 H 0.000000 42 H 6.241016 0.000000 43 H 10.479563 7.592994 0.000000 44 H 5.807357 4.162743 9.320961 0.000000 45 H 11.662257 9.216601 2.261758 10.139870 0.000000 46 H 8.478412 7.876735 4.774560 7.340785 4.286962 47 H 13.210001 11.081558 4.705394 11.281129 2.454513 48 H 10.520689 10.016892 6.327706 8.865521 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427845271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2314 1692. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000001316 -0.000001037 2 9 0.000000225 -0.000001148 -0.000000308 3 9 -0.000000180 0.000000360 -0.000000040 4 8 0.000000030 0.000000575 0.000000064 5 7 -0.000000127 -0.000000355 0.000001485 6 7 0.000000175 0.000000040 -0.000000536 7 7 -0.000000290 0.000000079 0.000001645 8 7 -0.000000035 -0.000000437 0.000002334 9 7 -0.000000086 0.000001306 -0.000000091 10 6 -0.000000010 -0.000000114 0.000000300 11 6 0.000000078 -0.000000124 -0.000000790 12 6 0.000000060 -0.000000608 0.000000601 13 6 -0.000000093 0.000000046 -0.000000089 14 6 0.000000020 0.000000410 -0.000001325 15 6 0.000000245 -0.000000564 -0.000000561 16 6 0.000000142 -0.000000520 0.000000044 17 6 -0.000000170 0.000000802 0.000000104 18 6 0.000000100 -0.000000584 -0.000000780 19 6 -0.000000047 -0.000000411 -0.000000201 20 6 -0.000000229 0.000000895 0.000000162 21 6 0.000000126 -0.000001228 0.000001585 22 6 0.000000251 -0.000001089 -0.000000885 23 6 0.000000217 0.000000357 0.000000131 24 6 0.000000079 -0.000000057 -0.000000585 25 6 -0.000000230 0.000000091 0.000002341 26 6 0.000000237 -0.000000346 -0.000000732 27 6 -0.000000021 0.000000681 -0.000000469 28 6 -0.000000043 -0.000000086 -0.000000686 29 6 -0.000000012 0.000000979 -0.000000008 30 6 0.000000082 0.000000673 -0.000000391 31 6 -0.000000582 0.000000930 -0.000000050 32 1 0.000000194 -0.000000607 -0.000000915 33 1 -0.000000026 -0.000000619 0.000000632 34 1 0.000000090 -0.000001187 0.000000450 35 1 -0.000000032 0.000000936 -0.000001082 36 1 -0.000000011 0.000000664 -0.000001278 37 1 0.000000100 0.000000317 -0.000001814 38 1 -0.000000135 0.000000798 0.000000759 39 1 -0.000000191 0.000001221 0.000000312 40 1 0.000000189 -0.000000860 -0.000000218 41 1 -0.000000231 0.000001419 0.000000265 42 1 0.000000006 -0.000001312 0.000001604 43 1 0.000000349 -0.000001571 -0.000000950 44 1 -0.000000347 0.000000511 0.000002696 45 1 0.000000232 -0.000001043 -0.000000881 46 1 -0.000000064 0.000000940 -0.000000190 47 1 0.000000110 -0.000000402 -0.000000648 48 1 -0.000000275 0.000001561 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000071 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= 1.96D-11 DEPred=-6.20D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.82182732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59221 0.40779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 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-3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01478 0.00000 0.00000 -0.00000 0.00000 0.01478 D103 0.00561 -0.00000 0.00000 -0.00000 0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13609 0.00000 -0.00000 0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D111 3.13060 -0.00000 -0.00000 -0.00000 -0.00000 3.13060 D112 -0.00705 -0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 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=-2.522453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756059 2.566256 2 9 0 -3.543384 -1.064400 1.751914 3 9 0 -7.013216 -1.084960 -1.384356 4 8 0 -0.862906 0.247622 -1.285224 5 7 0 -2.102867 2.038667 0.692649 6 7 0 1.537950 -1.033562 0.245857 7 7 0 -1.813329 2.731637 -0.432844 8 7 0 -3.461678 3.752061 0.709173 9 7 0 8.616654 1.011316 -1.643873 10 6 0 -1.550182 -0.226182 -0.152431 11 6 0 -0.892477 -1.580427 0.255430 12 6 0 -1.404841 0.801799 0.992793 13 6 0 -3.031914 -0.458057 -0.478804 14 6 0 -0.804406 -2.536389 -0.938027 15 6 0 0.471521 -1.408345 0.874410 16 6 0 -3.957969 -0.864483 0.476856 17 6 0 -3.518057 -0.274820 -1.772119 18 6 0 2.642584 -0.990286 1.071784 19 6 0 -5.295655 -1.082358 0.208397 20 6 0 -4.853718 -0.481082 -2.094474 21 6 0 -3.089157 2.662007 1.353807 22 6 0 2.397832 -1.348100 2.366192 23 6 0 -5.720261 -0.881223 -1.093549 24 6 0 3.937131 -0.570122 0.504535 25 6 0 -2.655619 3.746365 -0.377851 26 6 0 5.120656 -0.636140 1.247395 27 6 0 3.989609 -0.091640 -0.808321 28 6 0 6.324528 -0.230033 0.700054 29 6 0 5.189464 0.316107 -1.365584 30 6 0 6.364502 0.249910 -0.612539 31 6 0 7.610710 0.671234 -1.184032 32 1 0 -1.541912 -2.019592 1.017006 33 1 0 -0.345655 1.026699 1.126252 34 1 0 -1.811775 0.414545 1.925212 35 1 0 -0.142164 -2.124422 -1.698791 36 1 0 -1.790166 -2.697937 -1.378322 37 1 0 -0.409413 -3.502329 -0.615989 38 1 0 -1.040495 1.204243 -1.362688 39 1 0 -2.815918 0.030297 -2.537548 40 1 0 -5.977901 -1.396755 0.987557 41 1 0 -5.224073 -0.337054 -3.102020 42 1 0 -3.493221 2.294089 2.286083 43 1 0 3.083715 -1.388991 3.198405 44 1 0 -2.683392 4.505152 -1.146672 45 1 0 5.108726 -1.015370 2.262818 46 1 0 3.073020 -0.043967 -1.382771 47 1 0 7.237109 -0.285425 1.282105 48 1 0 5.221909 0.687580 -2.383330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099208 3.581363 6.179201 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122459 4.784743 7 N 5.971783 4.709157 6.520017 2.792882 1.353061 8 N 7.173321 4.928720 6.355553 4.797117 2.186860 9 N 9.348714 12.794784 15.771955 9.517033 11.019207 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691350 2.938082 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419275 2.910165 14 C 3.908882 4.111513 6.391806 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451992 17 C 6.257883 3.611493 3.608715 2.749516 3.664706 18 C 2.536379 6.223686 9.963737 4.401859 5.642483 19 C 6.516367 2.335213 2.342410 4.863025 4.491013 20 C 7.393015 4.105110 2.352099 4.136722 4.656647 21 C 5.972003 3.775039 6.077461 4.213067 1.341063 22 C 1.717332 5.979622 10.134283 5.148940 5.875988 23 C 7.477731 3.587340 1.340824 4.990484 4.980141 24 C 3.983456 7.599892 11.123985 5.187706 6.582002 25 C 7.105366 5.335494 6.583571 4.034644 2.089913 26 C 4.708383 8.689277 12.424106 6.557303 7.722800 27 C 4.970611 8.015426 11.062579 4.887682 6.626416 28 C 6.081072 9.958829 13.526680 7.471860 8.727431 29 C 6.287753 9.374819 12.282864 6.053291 7.770562 30 C 6.763471 10.270552 13.466288 7.258645 8.752114 31 C 8.193882 11.663877 14.730362 8.484802 9.987262 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316579 3.871643 7.430923 2.586451 2.073617 34 H 3.412139 2.283808 6.344821 3.351883 2.059544 35 H 4.371216 4.959769 6.956343 2.513384 5.186006 36 H 4.780918 3.942156 5.466441 3.089465 5.179008 37 H 3.808045 4.623012 7.074198 3.836100 5.939946 38 H 5.232228 4.594773 6.396430 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330193 3.869905 40 H 6.911905 2.573242 2.606734 5.833754 5.187001 41 H 8.350651 5.187911 2.590514 4.760501 5.457608 42 H 5.866580 3.401074 6.105773 4.884754 2.130107 43 H 2.453443 6.790886 11.092436 6.193323 6.702857 44 H 8.044866 6.337294 7.074830 4.632487 3.131080 45 H 4.439776 8.667320 12.658918 7.060039 7.987469 46 H 4.895010 7.392180 10.139813 3.947917 5.952692 47 H 6.782488 10.818806 14.519678 8.513846 9.642823 48 H 7.109293 9.848860 12.403150 6.198740 8.058501 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640049 12.606927 0.000000 10 C 3.216683 2.982712 4.496954 10.349896 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547743 2.433840 3.607640 10.364665 1.545770 13 C 4.662617 3.414851 4.395575 11.798541 1.534867 14 C 3.024352 5.387508 7.022746 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503369 4.284754 4.648952 12.889424 2.569216 17 C 5.496464 3.706554 4.730302 12.203352 2.549174 18 C 1.379944 5.997648 7.738434 6.860810 4.434167 19 C 6.833882 5.204263 5.194791 14.190374 3.858991 20 C 6.829041 4.725097 5.264760 13.560281 3.840554 21 C 6.024525 2.196521 1.320053 12.195773 3.602615 22 C 2.309579 6.497133 7.942998 7.766673 4.815494 23 C 7.382333 5.362221 5.460616 14.471755 4.324852 24 C 2.457185 6.696871 8.571202 5.386515 5.537192 25 C 6.389267 1.319905 1.353287 11.668224 4.129641 26 C 3.741231 7.889568 9.654142 4.826546 6.828445 27 C 2.830042 6.464207 8.520476 4.829514 5.580105 28 C 4.874760 8.733823 10.565367 3.505536 7.920720 29 C 4.213300 7.466184 9.536910 3.508047 6.869399 30 C 5.067518 8.547992 10.515027 2.591444 7.942328 31 C 6.467559 9.675849 11.647897 1.157166 9.262370 32 H 3.324527 4.974928 6.090339 10.929920 2.141021 33 H 2.927070 2.737090 4.160667 9.380662 2.157689 34 H 4.017201 3.305957 3.916624 11.038416 2.189878 35 H 2.791848 5.289303 7.165927 9.303374 2.824369 36 H 4.060106 5.511329 6.982411 11.051289 2.769472 37 H 3.260339 6.392719 7.981137 10.143935 3.499911 38 H 3.774064 1.948029 4.079964 9.663167 1.941808 39 H 5.275917 3.568222 4.980937 11.509333 2.712315 40 H 7.561088 6.033641 5.737524 15.024123 4.719589 41 H 7.577490 5.307970 5.861066 13.982490 4.712732 42 H 6.367768 3.225841 2.147864 12.796059 4.009179 43 H 3.351606 7.358436 8.687281 7.734504 5.835514 44 H 7.101846 2.100456 2.148729 11.838292 4.965703 45 H 4.101086 8.319946 9.929453 5.628077 7.127222 46 H 2.447072 5.699364 7.841450 5.649220 4.787580 47 H 5.840714 9.692995 11.449611 3.485115 8.903813 48 H 4.842159 7.581368 9.713872 3.489397 7.188399 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155764 3.092110 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629642 4.919932 18 C 3.675780 4.427128 5.906566 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857964 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618914 6.123391 5.429182 22 C 3.916048 4.579150 6.194217 4.752287 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536897 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167126 6.686899 8.335220 6.594951 4.727565 27 C 5.213714 5.756938 7.038794 5.382954 4.116095 28 C 7.355706 7.803431 9.433171 7.669699 5.972981 29 C 6.573776 7.020164 8.305225 6.651768 5.500026 30 C 7.534404 7.952632 9.423997 7.698223 6.299844 31 C 8.913260 9.275548 10.725581 9.009081 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104925 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772056 3.757182 39 H 3.754302 3.879389 2.126869 3.632152 4.951606 40 H 5.141137 5.074105 3.422019 5.636639 6.450426 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089135 2.874171 3.928322 6.399854 5.605357 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020055 7.290914 7.000550 45 H 6.353214 6.880525 8.607968 6.893768 4.856519 46 H 4.557364 5.139053 6.185373 4.630809 3.704616 47 H 8.295858 8.714877 10.420338 8.640705 6.870251 48 H 7.035099 7.438083 8.547824 6.985653 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736310 4.310489 6.802326 4.494538 4.988318 22 C 6.648285 7.298993 1.365074 7.994776 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167431 25 C 4.866885 4.342547 7.253155 5.534442 5.064557 26 C 9.114127 9.158351 2.509403 10.477508 10.520469 27 C 8.087828 7.571493 2.481297 9.393155 8.944846 28 C 10.304469 10.148405 3.777946 11.661768 11.524998 29 C 9.405525 8.737013 3.759524 10.694431 10.101103 30 C 10.439447 9.964182 4.269391 11.764698 11.339265 31 C 11.787761 11.184379 5.703650 13.099168 12.550645 32 H 2.731916 3.837785 4.309580 3.952574 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887871 4.129998 4.747968 4.162403 5.119906 35 H 4.569601 3.850072 4.088664 5.593007 5.005584 36 H 3.391549 3.002029 5.344938 4.173275 3.848723 37 H 4.554645 4.627863 4.298095 5.514638 5.573661 38 H 4.021841 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669588 4.803011 7.064683 4.354991 5.361138 43 H 7.567513 8.338518 2.208185 8.902135 9.583407 44 H 5.752684 4.892442 7.967899 6.315093 5.520070 45 H 9.242153 9.552514 2.738804 10.605483 10.886769 46 H 7.318897 6.606601 2.665639 8.581654 7.970618 47 H 11.238929 11.180429 4.653034 12.603894 12.554986 48 H 9.739596 8.814012 4.626658 10.975832 10.147289 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046458 8.836924 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596323 7.929377 0.000000 26 C 8.848172 3.028591 11.093493 1.398905 9.072940 27 C 7.897234 3.766959 9.746095 1.398316 7.686003 28 C 9.869588 4.409652 12.195000 2.419412 9.880115 29 C 9.024073 4.948630 10.978602 2.418901 8.619026 30 C 9.952708 5.211615 12.147112 2.795073 9.676924 31 C 11.175463 6.622378 13.421368 4.229351 10.747273 32 H 4.942142 4.218151 4.817564 5.690650 6.035912 33 H 3.202002 3.834559 6.119973 4.612876 3.872318 34 H 2.647508 4.584994 5.105703 6.003150 4.137294 35 H 6.396329 4.855754 5.746915 4.889901 6.521387 36 H 6.154747 5.777783 4.339031 6.393330 6.578677 37 H 7.004296 4.627606 5.941664 5.361515 7.592478 38 H 3.701545 5.678124 5.130480 5.604609 3.168740 39 H 4.705656 7.289022 3.369156 7.430911 4.301064 40 H 4.995250 8.488576 2.159434 9.961149 6.273243 41 H 5.779846 9.434882 2.139224 9.848310 5.540069 42 H 1.080634 6.926505 5.144339 8.160131 3.147575 43 H 7.610353 1.079206 9.807583 2.942075 8.491257 44 H 3.132766 8.509972 6.183723 8.503894 1.080562 45 H 9.030764 2.733192 11.337996 2.159269 9.483265 46 H 7.265231 4.026333 8.837785 2.141366 6.942175 47 H 10.738914 5.071797 13.186818 3.402283 10.810961 48 H 9.324075 5.888748 11.129051 3.401798 8.685250 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808586 6.135678 8.073653 7.512899 8.385549 33 H 5.714917 4.877271 6.800909 6.111606 6.975170 34 H 7.044287 6.433077 8.253237 7.736690 8.562639 35 H 6.212268 4.690062 7.152711 5.873114 7.010998 36 H 7.674951 6.365806 8.732609 7.602622 8.704874 37 H 6.501454 5.569666 7.601700 6.818340 7.743721 38 H 6.939692 5.223847 7.781749 6.292947 7.503829 39 H 8.818115 7.022841 9.700391 8.095760 9.382643 40 H 11.127625 10.211746 12.360974 11.540417 12.554152 41 H 11.225876 9.498064 12.158841 10.577504 11.867481 42 H 9.157729 8.441551 10.260355 9.624765 10.476420 43 H 2.919307 4.307855 4.252977 5.307686 5.288937 44 H 9.647157 8.110113 10.342873 8.920644 10.012830 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292618 3.274577 0.000000 34 H 9.925548 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236961 4.729414 0.000000 36 H 9.988270 2.501875 4.715126 4.538871 1.774128 37 H 9.058900 2.479464 4.852995 4.875061 1.772712 38 H 8.669450 4.038251 2.590201 3.468254 3.464098 39 H 10.533631 4.296509 4.529729 4.590445 3.534868 40 H 13.915557 4.479597 6.133071 4.638600 6.465431 41 H 13.016412 5.775432 6.598262 6.122234 5.566824 42 H 11.746176 4.901633 3.585897 2.547582 6.828766 43 H 6.629024 5.152920 4.678670 5.370249 5.910134 44 H 10.984939 6.968268 4.767686 5.189341 7.121372 45 H 4.580975 6.840431 5.933979 7.074741 6.670546 46 H 4.598004 5.564137 4.373655 5.917280 3.842599 47 H 2.671442 8.952588 7.697031 9.098673 8.168312 48 H 2.673004 8.039922 6.590140 8.252927 6.095017 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136755 4.686481 2.431167 0.000000 40 H 4.982729 6.165458 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422506 7.178465 4.529587 5.371304 4.634882 43 H 6.812818 5.587284 6.673645 8.349922 9.327422 44 H 7.261956 8.341005 3.693477 4.687902 7.088105 45 H 7.980203 6.702413 7.475553 9.323997 11.166246 46 H 5.540230 4.967449 4.298771 6.001551 9.453447 47 H 9.715441 8.510025 8.816619 10.758847 13.264928 48 H 7.851176 7.238136 6.366031 8.066131 11.880366 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479564 7.592990 0.000000 44 H 5.807358 4.162743 9.320952 0.000000 45 H 11.662261 9.216646 2.261766 10.139916 0.000000 46 H 8.478412 7.876707 4.774555 7.340743 4.286962 47 H 13.210007 11.081600 4.705396 11.281177 2.454513 48 H 10.520691 10.016875 6.327700 8.865494 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422132935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2791 2544. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 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 0.000000271 -0.000001356 -0.000000972 2 9 0.000000180 -0.000001135 -0.000000246 3 9 -0.000000058 0.000000394 0.000000008 4 8 -0.000000174 0.000000668 0.000000240 5 7 -0.000000094 -0.000000419 0.000001189 6 7 0.000000117 -0.000000087 -0.000000601 7 7 -0.000000200 0.000000096 0.000001764 8 7 -0.000000274 -0.000000460 0.000002384 9 7 -0.000000171 0.000001313 -0.000000084 10 6 0.000000014 0.000000025 0.000000086 11 6 0.000000115 -0.000000197 -0.000000721 12 6 0.000000020 -0.000000547 0.000000545 13 6 0.000000010 0.000000097 0.000000058 14 6 0.000000064 0.000000449 -0.000001265 15 6 0.000000066 -0.000000472 -0.000000767 16 6 0.000000072 -0.000000466 -0.000000098 17 6 -0.000000162 0.000000794 0.000000149 18 6 0.000000231 -0.000000401 -0.000000680 19 6 0.000000023 -0.000000381 -0.000000178 20 6 -0.000000178 0.000000875 0.000000189 21 6 0.000000097 -0.000001018 0.000001791 22 6 0.000000286 -0.000001174 -0.000000936 23 6 0.000000014 0.000000299 0.000000040 24 6 0.000000051 -0.000000082 -0.000000586 25 6 -0.000000075 -0.000000052 0.000002241 26 6 -0.000000040 -0.000000467 -0.000000732 27 6 -0.000000110 0.000000588 -0.000000152 28 6 0.000000064 -0.000000132 -0.000000405 29 6 -0.000000276 0.000000995 -0.000000273 30 6 -0.000000044 0.000000654 -0.000000350 31 6 0.000000006 0.000001074 -0.000000241 32 1 0.000000188 -0.000000647 -0.000000926 33 1 0.000000026 -0.000000644 0.000000647 34 1 0.000000121 -0.000001159 0.000000417 35 1 -0.000000034 0.000000905 -0.000001093 36 1 0.000000024 0.000000649 -0.000001278 37 1 0.000000122 0.000000309 -0.000001825 38 1 -0.000000142 0.000000673 0.000000799 39 1 -0.000000192 0.000001233 0.000000288 40 1 0.000000155 -0.000000843 -0.000000239 41 1 -0.000000223 0.000001415 0.000000288 42 1 0.000000025 -0.000001423 0.000001599 43 1 0.000000309 -0.000001592 -0.000000961 44 1 -0.000000334 0.000000502 0.000002699 45 1 0.000000238 -0.000000961 -0.000000912 46 1 -0.000000076 0.000000886 -0.000000226 47 1 0.000000148 -0.000000321 -0.000000663 48 1 -0.000000198 0.000001545 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000740 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 0.000000031 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= -2.77D-11 DEPred=-2.52D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.08043681D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12367 0.00000 0.00000 0.00000 0.00000 3.12367 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13134 -0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39996 -0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 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0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.626981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756063 2.566254 2 9 0 -3.543385 -1.064401 1.751914 3 9 0 -7.013217 -1.084957 -1.384356 4 8 0 -0.862907 0.247623 -1.285224 5 7 0 -2.102867 2.038666 0.692652 6 7 0 1.537950 -1.033562 0.245855 7 7 0 -1.813328 2.731638 -0.432840 8 7 0 -3.461679 3.752059 0.709177 9 7 0 8.616655 1.011316 -1.643873 10 6 0 -1.550182 -0.226182 -0.152431 11 6 0 -0.892477 -1.580427 0.255427 12 6 0 -1.404841 0.801798 0.992794 13 6 0 -3.031914 -0.458056 -0.478804 14 6 0 -0.804406 -2.536388 -0.938031 15 6 0 0.471521 -1.408347 0.874408 16 6 0 -3.957969 -0.864483 0.476855 17 6 0 -3.518057 -0.274818 -1.772118 18 6 0 2.642584 -0.990287 1.071783 19 6 0 -5.295656 -1.082357 0.208397 20 6 0 -4.853718 -0.481078 -2.094473 21 6 0 -3.089158 2.662005 1.353810 22 6 0 2.397832 -1.348103 2.366190 23 6 0 -5.720262 -0.881220 -1.093549 24 6 0 3.937131 -0.570122 0.504534 25 6 0 -2.655619 3.746366 -0.377846 26 6 0 5.120654 -0.636126 1.247400 27 6 0 3.989612 -0.091655 -0.808327 28 6 0 6.324526 -0.230019 0.700059 29 6 0 5.189467 0.316092 -1.365589 30 6 0 6.364502 0.249910 -0.612539 31 6 0 7.610711 0.671234 -1.184032 32 1 0 -1.541912 -2.019593 1.017003 33 1 0 -0.345655 1.026698 1.126253 34 1 0 -1.811774 0.414542 1.925213 35 1 0 -0.142164 -2.124420 -1.698794 36 1 0 -1.790166 -2.697936 -1.378326 37 1 0 -0.409412 -3.502328 -0.615994 38 1 0 -1.040494 1.204245 -1.362686 39 1 0 -2.815918 0.030300 -2.537547 40 1 0 -5.977902 -1.396754 0.987557 41 1 0 -5.224074 -0.337050 -3.102019 42 1 0 -3.493222 2.294085 2.286085 43 1 0 3.083715 -1.388997 3.198403 44 1 0 -2.683392 4.505153 -1.146666 45 1 0 5.108721 -1.015343 2.262828 46 1 0 3.073024 -0.043993 -1.382780 47 1 0 7.237105 -0.285399 1.282115 48 1 0 5.221914 0.687553 -2.383340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099208 3.581362 6.179200 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122460 4.784743 7 N 5.971783 4.709157 6.520017 2.792882 1.353061 8 N 7.173321 4.928718 6.355551 4.797116 2.186860 9 N 9.348714 12.794785 15.771956 9.517034 11.019208 10 C 3.870983 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355929 2.390868 3.841100 12 C 3.691350 2.938082 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419274 2.910165 14 C 3.908882 4.111515 6.391806 2.806186 5.027549 15 C 1.748212 4.124050 7.824826 3.030997 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451992 17 C 6.257883 3.611493 3.608715 2.749515 3.664705 18 C 2.536379 6.223687 9.963738 4.401860 5.642482 19 C 6.516367 2.335213 2.342410 4.863025 4.491012 20 C 7.393015 4.105110 2.352099 4.136721 4.656647 21 C 5.972003 3.775038 6.077459 4.213066 1.341063 22 C 1.717332 5.979622 10.134283 5.148941 5.875988 23 C 7.477731 3.587340 1.340824 4.990483 4.980140 24 C 3.983456 7.599893 11.123986 5.187707 6.582001 25 C 7.105366 5.335493 6.583570 4.034643 2.089913 26 C 4.708383 8.689276 12.424106 6.557301 7.722792 27 C 4.970611 8.015429 11.062580 4.887686 6.626425 28 C 6.081072 9.958827 13.526680 7.471859 8.727424 29 C 6.287753 9.374821 12.282865 6.053295 7.770570 30 C 6.763472 10.270553 13.466288 7.258647 8.752115 31 C 8.193883 11.663878 14.730363 8.484803 9.987262 32 H 2.772095 2.336317 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430923 2.586451 2.073617 34 H 3.412139 2.283808 6.344821 3.351883 2.059544 35 H 4.371217 4.959770 6.956343 2.513384 5.186005 36 H 4.780918 3.942158 5.466442 3.089465 5.179008 37 H 3.808044 4.623014 7.074199 3.836100 5.939946 38 H 5.232228 4.594774 6.396431 0.976045 2.459534 39 H 6.472753 4.486319 4.493435 2.330192 3.869905 40 H 6.911906 2.573242 2.606734 5.833754 5.187001 41 H 8.350651 5.187911 2.590514 4.760500 5.457608 42 H 5.866580 3.401071 6.105770 4.884753 2.130107 43 H 2.453443 6.790886 11.092436 6.193324 6.702857 44 H 8.044866 6.337294 7.074829 4.632486 3.131079 45 H 4.439776 8.667317 12.658917 7.060036 7.987455 46 H 4.895010 7.392185 10.139816 3.947925 5.952709 47 H 6.782488 10.818803 14.519677 8.513844 9.642812 48 H 7.109293 9.848864 12.403152 6.198745 8.058514 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640049 12.606929 0.000000 10 C 3.216684 2.982712 4.496953 10.349897 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547743 2.433840 3.607639 10.364665 1.545770 13 C 4.662617 3.414852 4.395573 11.798542 1.534867 14 C 3.024352 5.387508 7.022746 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862263 2.557185 16 C 5.503370 4.284754 4.648950 12.889425 2.569216 17 C 5.496465 3.706554 4.730301 12.203353 2.549174 18 C 1.379944 5.997647 7.738434 6.860810 4.434168 19 C 6.833883 5.204263 5.194789 14.190375 3.858991 20 C 6.829041 4.725097 5.264759 13.560281 3.840554 21 C 6.024525 2.196521 1.320054 12.195774 3.602614 22 C 2.309579 6.497132 7.942998 7.766673 4.815494 23 C 7.382334 5.362221 5.460613 14.471756 4.324852 24 C 2.457185 6.696870 8.571202 5.386515 5.537192 25 C 6.389267 1.319905 1.353287 11.668225 4.129641 26 C 3.741231 7.889559 9.654133 4.826546 6.828443 27 C 2.830041 6.464216 8.520486 4.829515 5.580108 28 C 4.874760 8.733816 10.565360 3.505536 7.920718 29 C 4.213300 7.466192 9.536920 3.508047 6.869401 30 C 5.067518 8.547992 10.515028 2.591444 7.942328 31 C 6.467559 9.675849 11.647898 1.157166 9.262370 32 H 3.324527 4.974928 6.090339 10.929920 2.141021 33 H 2.927070 2.737089 4.160667 9.380662 2.157690 34 H 4.017201 3.305957 3.916624 11.038417 2.189878 35 H 2.791848 5.289303 7.165926 9.303374 2.824369 36 H 4.060106 5.511329 6.982410 11.051289 2.769472 37 H 3.260339 6.392719 7.981137 10.143934 3.499911 38 H 3.774065 1.948028 4.079964 9.663168 1.941808 39 H 5.275918 3.568222 4.980935 11.509334 2.712315 40 H 7.561089 6.033641 5.737521 15.024124 4.719589 41 H 7.577490 5.307970 5.861064 13.982490 4.712732 42 H 6.367768 3.225841 2.147864 12.796061 4.009179 43 H 3.351606 7.358436 8.687282 7.734505 5.835514 44 H 7.101846 2.100456 2.148729 11.838292 4.965702 45 H 4.101087 8.319932 9.929437 5.628077 7.127218 46 H 2.447070 5.699382 7.841469 5.649220 4.787586 47 H 5.840714 9.692983 11.449598 3.485115 8.903810 48 H 4.842158 7.581383 9.713889 3.489398 7.188404 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155765 3.092111 1.391419 3.839549 4.480427 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427127 5.906566 4.279196 2.219740 19 C 4.431509 4.393604 2.446737 4.857965 5.814652 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618912 6.123390 5.429182 22 C 3.916048 4.579150 6.194217 4.752286 2.437154 23 C 5.061239 5.080180 2.790016 5.189355 6.518351 24 C 4.940433 5.536897 7.038970 5.331919 3.584672 25 C 5.646630 3.480457 4.222434 6.573719 6.157776 26 C 6.167127 6.686893 8.335218 6.594955 4.727566 27 C 5.213713 5.756945 7.038797 5.382949 4.116094 28 C 7.355707 7.803425 9.433170 7.669703 5.972982 29 C 6.573775 7.020169 8.305227 6.651763 5.500026 30 C 7.534404 7.952633 9.423998 7.698223 6.299845 31 C 8.913261 9.275548 10.725582 9.009081 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171540 3.551873 1.089514 2.740573 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754302 3.879389 2.126869 3.632151 4.951606 40 H 5.141138 5.074105 3.422019 5.636641 6.450426 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089135 2.874171 3.928320 6.399854 5.605357 43 H 4.950540 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463947 5.020055 7.290913 7.000550 45 H 6.353216 6.880515 8.607965 6.893776 4.856520 46 H 4.557363 5.139065 6.185378 4.630799 3.704615 47 H 8.295859 8.714868 10.420336 8.640711 6.870252 48 H 7.035098 7.438092 8.547828 6.985645 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736308 4.310488 6.802326 4.494536 4.988316 22 C 6.648285 7.298993 1.365074 7.994777 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251725 9.167431 25 C 4.866884 4.342547 7.253155 5.534441 5.064556 26 C 9.114126 9.158350 2.509402 10.477507 10.520468 27 C 8.087830 7.571495 2.481297 9.393157 8.944848 28 C 10.304468 10.148404 3.777946 11.661768 11.524998 29 C 9.405527 8.737014 3.759524 10.694432 10.101105 30 C 10.439447 9.964183 4.269391 11.764699 11.339265 31 C 11.787762 11.184379 5.703651 13.099169 12.550646 32 H 2.731917 3.837785 4.309580 3.952575 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741872 34 H 2.887871 4.129998 4.747968 4.162403 5.119906 35 H 4.569602 3.850072 4.088664 5.593008 5.005584 36 H 3.391551 3.002029 5.344939 4.173277 3.848724 37 H 4.554647 4.627863 4.298095 5.514640 5.573662 38 H 4.021841 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669585 4.803009 7.064683 4.354988 5.361136 43 H 7.567513 8.338517 2.208185 8.902135 9.583407 44 H 5.752683 4.892441 7.967898 6.315092 5.520069 45 H 9.242150 9.552512 2.738804 10.605482 10.886768 46 H 7.318902 6.606605 2.665639 8.581658 7.970621 47 H 11.238926 11.180428 4.653034 12.603892 12.554985 48 H 9.739599 8.814015 4.626658 10.975835 10.147291 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046456 8.836924 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596322 7.929376 0.000000 26 C 8.848163 3.028590 11.093492 1.398905 9.072931 27 C 7.897243 3.766959 9.746097 1.398316 7.686013 28 C 9.869581 4.409651 12.194999 2.419412 9.880107 29 C 9.024082 4.948631 10.978604 2.418901 8.619036 30 C 9.952709 5.211616 12.147112 2.795074 9.676924 31 C 11.175464 6.622378 13.421368 4.229351 10.747274 32 H 4.942142 4.218150 4.817565 5.690650 6.035912 33 H 3.202002 3.834559 6.119973 4.612875 3.872317 34 H 2.647508 4.584994 5.105703 6.003149 4.137294 35 H 6.396328 4.855754 5.746915 4.889902 6.521386 36 H 6.154746 5.777783 4.339033 6.393331 6.578676 37 H 7.004296 4.627605 5.941666 5.361515 7.592478 38 H 3.701544 5.678124 5.130480 5.604609 3.168740 39 H 4.705655 7.289022 3.369156 7.430911 4.301064 40 H 4.995248 8.488576 2.159433 9.961150 6.273242 41 H 5.779845 9.434882 2.139224 9.848310 5.540069 42 H 1.080634 6.926505 5.144337 8.160131 3.147575 43 H 7.610354 1.079206 9.807583 2.942075 8.491258 44 H 3.132766 8.509971 6.183722 8.503894 1.080562 45 H 9.030749 2.733191 11.337995 2.159269 9.483249 46 H 7.265248 4.026334 8.837787 2.141366 6.942194 47 H 10.738902 5.071796 13.186817 3.402283 10.810947 48 H 9.324090 5.888749 11.129053 3.401798 8.685267 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406573 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808587 6.135677 8.073653 7.512898 8.385549 33 H 5.714909 4.877278 6.800903 6.111613 6.975170 34 H 7.044281 6.433083 8.253232 7.736695 8.562639 35 H 6.212273 4.690057 7.152715 5.873109 7.010998 36 H 7.674955 6.365801 8.732613 7.602618 8.704874 37 H 6.501460 5.569658 7.601705 6.818333 7.743721 38 H 6.939688 5.223853 7.781745 6.292952 7.503829 39 H 8.818114 7.022842 9.700391 8.095762 9.382644 40 H 11.127624 10.211748 12.360973 11.540419 12.554152 41 H 11.225875 9.498065 12.158840 10.577505 11.867481 42 H 9.157721 8.441560 10.260348 9.624773 10.476421 43 H 2.919306 4.307856 4.252976 5.307687 5.288937 44 H 9.647147 8.110123 10.342864 8.920654 10.012831 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292619 3.274577 0.000000 34 H 9.925549 2.612027 1.778364 0.000000 35 H 8.257586 3.057096 4.236961 4.729414 0.000000 36 H 9.988270 2.501875 4.715126 4.538872 1.774128 37 H 9.058899 2.479464 4.852995 4.875062 1.772712 38 H 8.669450 4.038251 2.590201 3.468254 3.464098 39 H 10.533632 4.296509 4.529729 4.590445 3.534867 40 H 13.915558 4.479598 6.133071 4.638600 6.465432 41 H 13.016413 5.775432 6.598262 6.122234 5.566824 42 H 11.746177 4.901632 3.585897 2.547582 6.828765 43 H 6.629025 5.152920 4.678671 5.370249 5.910134 44 H 10.984939 6.968268 4.767686 5.189341 7.121371 45 H 4.580975 6.840433 5.933966 7.074731 6.670555 46 H 4.598005 5.564135 4.373670 5.917291 3.842587 47 H 2.671442 8.952589 7.697021 9.098665 8.168319 48 H 2.673005 8.039921 6.590150 8.252935 6.095009 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136755 4.686481 2.431168 0.000000 40 H 4.982731 6.165460 6.055314 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422505 7.178464 4.529586 5.371303 4.634879 43 H 6.812817 5.587283 6.673645 8.349922 9.327422 44 H 7.261956 8.341004 3.693477 4.687902 7.088104 45 H 7.980211 6.702425 7.475545 9.323995 11.166244 46 H 5.540221 4.967434 4.298784 6.001554 9.453450 47 H 9.715446 8.510034 8.816613 10.758846 13.264927 48 H 7.851169 7.238125 6.366040 8.066134 11.880369 41 42 43 44 45 41 H 0.000000 42 H 6.241025 0.000000 43 H 10.479564 7.592991 0.000000 44 H 5.807358 4.162743 9.320952 0.000000 45 H 11.662260 9.216631 2.261763 10.139900 0.000000 46 H 8.478414 7.876723 4.774556 7.340764 4.286962 47 H 13.210006 11.081589 4.705395 11.281162 2.454513 48 H 10.520693 10.016889 6.327702 8.865512 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748650 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421934329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1602 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000252 -0.000001347 -0.000000987 2 9 0.000000190 -0.000001134 -0.000000286 3 9 -0.000000108 0.000000380 -0.000000005 4 8 -0.000000079 0.000000604 0.000000205 5 7 -0.000000121 -0.000000505 0.000001425 6 7 0.000000095 -0.000000057 -0.000000651 7 7 -0.000000145 0.000000145 0.000001594 8 7 -0.000000030 -0.000000624 0.000002341 9 7 -0.000000165 0.000001310 -0.000000077 10 6 -0.000000012 -0.000000042 0.000000118 11 6 0.000000094 -0.000000164 -0.000000731 12 6 0.000000056 -0.000000646 0.000000582 13 6 -0.000000051 0.000000108 -0.000000038 14 6 0.000000041 0.000000448 -0.000001291 15 6 0.000000166 -0.000000478 -0.000000682 16 6 0.000000097 -0.000000482 -0.000000021 17 6 -0.000000122 0.000000786 0.000000170 18 6 0.000000019 -0.000000511 -0.000000729 19 6 0.000000056 -0.000000400 -0.000000108 20 6 -0.000000123 0.000000898 0.000000154 21 6 -0.000000034 -0.000000884 0.000001695 22 6 0.000000223 -0.000001164 -0.000000811 23 6 -0.000000007 0.000000311 0.000000035 24 6 0.000000039 -0.000000077 -0.000000582 25 6 -0.000000320 0.000000123 0.000002355 26 6 0.000000338 -0.000000398 -0.000000682 27 6 0.000000017 0.000000715 -0.000000479 28 6 0.000000055 -0.000000016 -0.000000784 29 6 0.000000063 0.000000990 -0.000000037 30 6 -0.000000076 0.000000637 -0.000000314 31 6 -0.000000385 0.000000940 -0.000000078 32 1 0.000000183 -0.000000633 -0.000000923 33 1 0.000000039 -0.000000627 0.000000641 34 1 0.000000115 -0.000001160 0.000000410 35 1 -0.000000026 0.000000915 -0.000001094 36 1 0.000000016 0.000000652 -0.000001278 37 1 0.000000121 0.000000301 -0.000001814 38 1 -0.000000165 0.000000740 0.000000788 39 1 -0.000000210 0.000001229 0.000000301 40 1 0.000000151 -0.000000852 -0.000000239 41 1 -0.000000238 0.000001419 0.000000266 42 1 0.000000068 -0.000001395 0.000001545 43 1 0.000000343 -0.000001583 -0.000000920 44 1 -0.000000313 0.000000462 0.000002719 45 1 0.000000214 -0.000001027 -0.000000875 46 1 -0.000000133 0.000000919 -0.000000203 47 1 0.000000067 -0.000000379 -0.000000685 48 1 -0.000000255 0.000001551 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000741 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 0.000000043 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= 1.55D-11 DEPred=-1.63D-12 R=-9.50D+00 Trust test=-9.50D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.80244880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.382455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756037 2.566265 2 9 0 -3.543385 -1.064409 1.751912 3 9 0 -7.013212 -1.084977 -1.384363 4 8 0 -0.862907 0.247624 -1.285221 5 7 0 -2.102876 2.038670 0.692646 6 7 0 1.537952 -1.033557 0.245860 7 7 0 -1.813336 2.731638 -0.432848 8 7 0 -3.461683 3.752067 0.709166 9 7 0 8.616660 1.011298 -1.643879 10 6 0 -1.550183 -0.226179 -0.152429 11 6 0 -0.892475 -1.580422 0.255436 12 6 0 -1.404850 0.801803 0.992794 13 6 0 -3.031915 -0.458059 -0.478805 14 6 0 -0.804402 -2.536387 -0.938019 15 6 0 0.471523 -1.408336 0.874415 16 6 0 -3.957969 -0.864491 0.476853 17 6 0 -3.518056 -0.274822 -1.772119 18 6 0 2.642585 -0.990277 1.071787 19 6 0 -5.295654 -1.082372 0.208393 20 6 0 -4.853716 -0.481088 -2.094476 21 6 0 -3.089165 2.662014 1.353802 22 6 0 2.397833 -1.348080 2.366198 23 6 0 -5.720259 -0.881235 -1.093553 24 6 0 3.937133 -0.570119 0.504535 25 6 0 -2.655624 3.746367 -0.377858 26 6 0 5.120664 -0.636174 1.247383 27 6 0 3.989606 -0.091609 -0.808311 28 6 0 6.324537 -0.230071 0.700040 29 6 0 5.189462 0.316134 -1.365574 30 6 0 6.364505 0.249902 -0.612542 31 6 0 7.610715 0.671220 -1.184036 32 1 0 -1.541910 -2.019587 1.017013 33 1 0 -0.345664 1.026705 1.126258 34 1 0 -1.811787 0.414550 1.925213 35 1 0 -0.142161 -2.124420 -1.698784 36 1 0 -1.790162 -2.697938 -1.378313 37 1 0 -0.409407 -3.502325 -0.615979 38 1 0 -1.040496 1.204246 -1.362686 39 1 0 -2.815917 0.030299 -2.537547 40 1 0 -5.977900 -1.396772 0.987551 41 1 0 -5.224071 -0.337060 -3.102022 42 1 0 -3.493229 2.294099 2.286079 43 1 0 3.083715 -1.388963 3.198412 44 1 0 -2.683396 4.505153 -1.146680 45 1 0 5.108737 -1.015430 2.262796 46 1 0 3.073012 -0.043910 -1.382751 47 1 0 7.237123 -0.285492 1.282081 48 1 0 5.221903 0.687630 -2.383312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628538 4.258001 6.293800 0.000000 5 N 5.099203 3.581370 6.179203 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122460 4.784750 7 N 5.971777 4.709163 6.520019 2.792880 1.353061 8 N 7.173316 4.928735 6.355566 4.797118 2.186860 9 N 9.348713 12.794790 15.771957 9.517038 11.019224 10 C 3.870980 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355929 2.390868 3.841101 12 C 3.691346 2.938085 6.376876 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910166 14 C 3.908885 4.111505 6.391802 2.806187 5.027549 15 C 1.748212 4.124048 7.824826 3.030995 4.306091 16 C 5.219903 1.355589 3.584307 3.731101 3.451997 17 C 6.257883 3.611494 3.608715 2.749516 3.664703 18 C 2.536379 6.223688 9.963738 4.401859 5.642489 19 C 6.516367 2.335213 2.342410 4.863026 4.491017 20 C 7.393016 4.105111 2.352099 4.136723 4.656646 21 C 5.971998 3.775054 6.077470 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148937 5.875989 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599896 11.123986 5.187707 6.582012 25 C 7.105359 5.335504 6.583580 4.034644 2.089913 26 C 4.708383 8.689286 12.424109 6.557309 7.722827 27 C 4.970610 8.015425 11.062578 4.887678 6.626409 28 C 6.081071 9.958837 13.526683 7.471867 8.727459 29 C 6.287752 9.374819 12.282863 6.053290 7.770560 30 C 6.763471 10.270557 13.466289 7.258649 8.752129 31 C 8.193881 11.663882 14.730363 8.484806 9.987277 32 H 2.772095 2.336310 6.047748 3.301753 4.109665 33 H 3.316570 3.871643 7.430923 2.586453 2.073617 34 H 3.412139 2.283809 6.344817 3.351883 2.059544 35 H 4.371219 4.959763 6.956338 2.513384 5.186006 36 H 4.780921 3.942147 5.466437 3.089467 5.179008 37 H 3.808050 4.623004 7.074195 3.836100 5.939947 38 H 5.232222 4.594776 6.396433 0.976045 2.459533 39 H 6.472753 4.486319 4.493435 2.330193 3.869900 40 H 6.911905 2.573242 2.606735 5.833754 5.187007 41 H 8.350652 5.187911 2.590514 4.760502 5.457606 42 H 5.866578 3.401092 6.105783 4.884756 2.130107 43 H 2.453444 6.790888 11.092438 6.193319 6.702855 44 H 8.044858 6.337305 7.074839 4.632486 3.131080 45 H 4.439775 8.667331 12.658921 7.060047 7.987507 46 H 4.895009 7.392174 10.139810 3.947906 5.952666 47 H 6.782488 10.818817 14.519682 8.513855 9.642860 48 H 7.109292 9.848858 12.403149 6.198736 8.058488 6 7 8 9 10 6 N 0.000000 7 N 5.086106 0.000000 8 N 6.936368 2.250005 0.000000 9 N 7.606619 10.640065 12.606943 0.000000 10 C 3.216686 2.982711 4.496957 10.349902 0.000000 11 C 2.491210 4.462687 5.936509 10.037333 1.559778 12 C 3.547751 2.433840 3.607640 10.364680 1.545770 13 C 4.662619 3.414852 4.395581 11.798546 1.534867 14 C 3.024349 5.387506 7.022749 10.091616 2.551548 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503370 4.284758 4.648965 12.889429 2.569216 17 C 5.496466 3.706551 4.730305 12.203356 2.549174 18 C 1.379944 5.997651 7.738438 6.860809 4.434169 19 C 6.833883 5.204267 5.194807 14.190378 3.858990 20 C 6.829042 4.725095 5.264766 13.560283 3.840554 21 C 6.024532 2.196521 1.320054 12.195789 3.602618 22 C 2.309579 6.497131 7.942996 7.766671 4.815493 23 C 7.382334 5.362222 5.460627 14.471758 4.324852 24 C 2.457185 6.696878 8.571210 5.386514 5.537195 25 C 6.389271 1.319905 1.353287 11.668239 4.129643 26 C 3.741229 7.889594 9.654171 4.826545 6.828453 27 C 2.830044 6.464196 8.520463 4.829514 5.580103 28 C 4.874758 8.733850 10.565397 3.505535 7.920728 29 C 4.213302 7.466178 9.536902 3.508047 6.869399 30 C 5.067518 8.548005 10.515039 2.591444 7.942333 31 C 6.467559 9.675864 11.647911 1.157166 9.262375 32 H 3.324527 4.974927 6.090343 10.929919 2.141021 33 H 2.927079 2.737091 4.160665 9.380679 2.157690 34 H 4.017211 3.305957 3.916624 11.038434 2.189877 35 H 2.791845 5.289302 7.165929 9.303370 2.824368 36 H 4.060104 5.511328 6.982414 11.051285 2.769472 37 H 3.260335 6.392718 7.981140 10.143926 3.499911 38 H 3.774066 1.948026 4.079965 9.663175 1.941808 39 H 5.275919 3.568215 4.980935 11.509336 2.712315 40 H 7.561088 6.033647 5.737542 15.024127 4.719588 41 H 7.577491 5.307966 5.861069 13.982492 4.712732 42 H 6.367776 3.225841 2.147864 12.796076 4.009184 43 H 3.351606 7.358431 8.687276 7.734501 5.835513 44 H 7.101849 2.100456 2.148729 11.838306 4.965704 45 H 4.101082 8.319983 9.929497 5.628077 7.127233 46 H 2.447077 5.699331 7.841416 5.649219 4.787573 47 H 5.840712 9.693032 11.449654 3.485115 8.903824 48 H 4.842162 7.581350 9.713850 3.489397 7.188397 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839542 4.480426 17 C 3.565003 3.642734 1.393762 3.629644 4.919933 18 C 3.675779 4.427135 5.906567 4.279194 2.219739 19 C 4.431506 4.393604 2.446737 4.857959 5.814651 20 C 4.735192 4.803304 2.435136 4.685999 6.167031 21 C 4.902052 2.535276 3.618920 6.123393 5.429185 22 C 3.916048 4.579152 6.194218 4.752287 2.437154 23 C 5.061238 5.080179 2.790016 5.189351 6.518351 24 C 4.940433 5.536907 7.038972 5.331915 3.584672 25 C 5.646631 3.480457 4.222439 6.573721 6.157776 26 C 6.167124 6.686922 8.335226 6.594938 4.727564 27 C 5.213716 5.756936 7.038793 5.382962 4.116096 28 C 7.355704 7.803454 9.433178 7.669687 5.972980 29 C 6.573778 7.020165 8.305225 6.651773 5.500027 30 C 7.534404 7.952646 9.424001 7.698219 6.299844 31 C 8.913260 9.275561 10.725585 9.009076 7.715558 32 H 1.092992 2.824821 2.626015 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833630 4.233314 3.104929 35 H 2.162840 4.171541 3.551870 1.089514 2.740573 36 H 2.173435 4.244856 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717002 38 H 3.224066 2.417230 2.740484 3.772056 3.757180 39 H 3.754305 3.879387 2.126868 3.632156 4.951608 40 H 5.141134 5.074106 3.422018 5.636632 6.450425 41 H 5.619715 5.714104 3.420740 5.390122 7.028476 42 H 5.089140 2.874172 3.928329 6.399859 5.605361 43 H 4.950541 5.459983 7.196487 5.791727 3.496410 44 H 6.496734 4.463948 5.020059 7.290914 7.000549 45 H 6.353209 6.880556 8.607976 6.893747 4.856515 46 H 4.557370 5.139036 6.185367 4.630828 3.704620 47 H 8.295855 8.714906 10.420347 8.640689 6.870249 48 H 7.035103 7.438077 8.547822 6.985665 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736321 4.310491 6.802332 4.494550 4.988321 22 C 6.648286 7.298993 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900636 7.800654 1.474503 9.251727 9.167432 25 C 4.866893 4.342548 7.253158 5.534453 5.064560 26 C 9.114133 9.158355 2.509402 10.477513 10.520472 27 C 8.087827 7.571492 2.481297 9.393154 8.944845 28 C 10.304476 10.148410 3.777946 11.661774 11.525002 29 C 9.405525 8.737012 3.759524 10.694431 10.101103 30 C 10.439451 9.964185 4.269390 11.764701 11.339266 31 C 11.787765 11.184381 5.703650 13.099171 12.550647 32 H 2.731915 3.837788 4.309580 3.952573 4.797541 33 H 4.128813 4.489837 3.605665 5.458304 5.741872 34 H 2.887869 4.129994 4.747979 4.162400 5.119902 35 H 4.569596 3.850072 4.088662 5.593002 5.005583 36 H 3.391542 3.002031 5.344937 4.173267 3.848723 37 H 4.554640 4.627865 4.298092 5.514633 5.573662 38 H 4.021843 2.914375 4.930281 5.079692 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669602 4.803015 7.064691 4.355005 5.361143 43 H 7.567514 8.338518 2.208185 8.902137 9.583408 44 H 5.752693 4.892442 7.967900 6.315104 5.520072 45 H 9.242161 9.552519 2.738803 10.605490 10.886773 46 H 7.318892 6.606596 2.665639 8.581650 7.970615 47 H 11.238938 11.180436 4.653034 12.603901 12.554990 48 H 9.739594 8.814010 4.626658 10.975830 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046466 8.836925 0.000000 24 C 7.780539 2.537805 9.793666 0.000000 25 C 2.088642 7.682491 5.596330 7.929383 0.000000 26 C 8.848201 3.028592 11.093496 1.398905 9.072968 27 C 7.897225 3.766957 9.746094 1.398316 7.685990 28 C 9.869617 4.409652 12.195003 2.419412 9.880143 29 C 9.024069 4.948628 10.978602 2.418901 8.619018 30 C 9.952721 5.211614 12.147114 2.795073 9.676936 31 C 11.175477 6.622376 13.421370 4.229350 10.747287 32 H 4.942146 4.218151 4.817566 5.690650 6.035913 33 H 3.202000 3.834558 6.119973 4.612888 3.872317 34 H 2.647508 4.585001 5.105699 6.003163 4.137294 35 H 6.396331 4.855754 5.746911 4.889898 6.521387 36 H 6.154749 5.777784 4.339027 6.393328 6.578678 37 H 7.004299 4.627607 5.941661 5.361510 7.592479 38 H 3.701545 5.678120 5.130482 5.604611 3.168739 39 H 4.705654 7.289022 3.369156 7.430912 4.301060 40 H 4.995265 8.488577 2.159434 9.961151 6.273256 41 H 5.779848 9.434883 2.139224 9.848310 5.540070 42 H 1.080634 6.926508 5.144349 8.160142 3.147575 43 H 7.610351 1.079206 9.807585 2.942074 8.491251 44 H 3.132766 8.509968 6.183731 8.503899 1.080562 45 H 9.030806 2.733194 11.338000 2.159269 9.483306 46 H 7.265202 4.026331 8.837781 2.141366 6.942139 47 H 10.738955 5.071797 13.186823 3.402283 10.811001 48 H 9.324058 5.888746 11.129049 3.401798 8.685227 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135680 8.073650 7.512901 8.385549 33 H 5.714944 4.877269 6.800936 6.111609 6.975186 34 H 7.044313 6.433079 8.253263 7.736695 8.562655 35 H 6.212255 4.690071 7.152699 5.873120 7.010994 36 H 7.674938 6.365813 8.732598 7.602628 8.704871 37 H 6.501433 5.569676 7.601681 6.818347 7.743714 38 H 6.939704 5.223839 7.781762 6.292943 7.503834 39 H 8.818118 7.022839 9.700395 8.095759 9.382645 40 H 11.127630 10.211745 12.360979 11.540417 12.554154 41 H 11.225878 9.498063 12.158843 10.577503 11.867482 42 H 9.157759 8.441544 10.260384 9.624762 10.476434 43 H 2.919309 4.307852 4.252977 5.307682 5.288934 44 H 9.647183 8.110097 10.342900 8.920633 10.012841 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292635 3.274573 0.000000 34 H 9.925565 2.612026 1.778364 0.000000 35 H 8.257582 3.057096 4.236964 4.729415 0.000000 36 H 9.988266 2.501875 4.715126 4.538869 1.774128 37 H 9.058892 2.479464 4.852996 4.875062 1.772712 38 H 8.669457 4.038252 2.590203 3.468254 3.464099 39 H 10.533633 4.296513 4.529728 4.590441 3.534871 40 H 13.915561 4.479595 6.133071 4.638598 6.465424 41 H 13.016413 5.775436 6.598262 6.122229 5.566824 42 H 11.746191 4.901639 3.585894 2.547583 6.828770 43 H 6.629022 5.152921 4.678667 5.370255 5.910135 44 H 10.984951 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840425 5.934015 7.074776 6.670526 46 H 4.598004 5.564142 4.373636 5.917269 3.842622 47 H 2.671442 8.952584 7.697065 9.098706 8.168295 48 H 2.673004 8.039925 6.590134 8.252924 6.095030 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136762 4.686486 2.431166 0.000000 40 H 4.982719 6.165450 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291371 42 H 6.422511 7.178470 4.529588 5.371305 4.634900 43 H 6.812820 5.587287 6.673639 8.349922 9.327423 44 H 7.261958 8.341005 3.693476 4.687898 7.088118 45 H 7.980184 6.702381 7.475570 9.324001 11.166252 46 H 5.540248 4.967476 4.298749 6.001546 9.453443 47 H 9.715425 8.509998 8.816637 10.758852 13.264936 48 H 7.851188 7.238152 6.366021 8.066129 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592990 0.000000 44 H 5.807358 4.162743 9.320944 0.000000 45 H 11.662263 9.216689 2.261773 10.139956 0.000000 46 H 8.478409 7.876683 4.774551 7.340704 4.286962 47 H 13.210010 11.081641 4.705398 11.281217 2.454514 48 H 10.520690 10.016861 6.327695 8.865467 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418003814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2257 2125. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000354 -0.000001396 -0.000000879 2 9 0.000000175 -0.000001136 -0.000000187 3 9 0.000000022 0.000000411 0.000000039 4 8 -0.000000209 0.000000757 0.000000340 5 7 -0.000000006 -0.000000435 0.000001089 6 7 0.000000090 -0.000000096 -0.000000604 7 7 -0.000000225 0.000000138 0.000001792 8 7 -0.000000384 -0.000000479 0.000002438 9 7 -0.000000063 0.000001379 -0.000000144 10 6 0.000000012 0.000000099 -0.000000138 11 6 0.000000077 -0.000000239 -0.000000733 12 6 0.000000001 -0.000000572 0.000000612 13 6 0.000000005 0.000000094 0.000000185 14 6 0.000000078 0.000000485 -0.000001250 15 6 0.000000109 -0.000000414 -0.000000893 16 6 0.000000001 -0.000000433 -0.000000299 17 6 -0.000000103 0.000000769 0.000000233 18 6 0.000000214 -0.000000384 -0.000000692 19 6 0.000000154 -0.000000365 -0.000000103 20 6 -0.000000175 0.000000867 0.000000190 21 6 0.000000024 -0.000000944 0.000001907 22 6 0.000000322 -0.000001171 -0.000000960 23 6 -0.000000134 0.000000281 -0.000000029 24 6 0.000000185 -0.000000090 -0.000000510 25 6 0.000000046 -0.000000089 0.000002142 26 6 -0.000000226 -0.000000496 -0.000000765 27 6 -0.000000198 0.000000498 0.000000016 28 6 0.000000053 -0.000000142 -0.000000305 29 6 -0.000000315 0.000001009 -0.000000387 30 6 0.000000105 0.000000714 -0.000000394 31 6 -0.000000123 0.000000983 -0.000000153 32 1 0.000000166 -0.000000661 -0.000000923 33 1 0.000000036 -0.000000654 0.000000639 34 1 0.000000146 -0.000001138 0.000000425 35 1 -0.000000046 0.000000888 -0.000001080 36 1 0.000000049 0.000000648 -0.000001268 37 1 0.000000129 0.000000312 -0.000001825 38 1 -0.000000159 0.000000543 0.000000807 39 1 -0.000000199 0.000001234 0.000000270 40 1 0.000000121 -0.000000838 -0.000000253 41 1 -0.000000222 0.000001416 0.000000289 42 1 0.000000058 -0.000001468 0.000001581 43 1 0.000000253 -0.000001599 -0.000000996 44 1 -0.000000332 0.000000509 0.000002697 45 1 0.000000244 -0.000000910 -0.000000981 46 1 -0.000000079 0.000000869 -0.000000235 47 1 0.000000155 -0.000000294 -0.000000672 48 1 -0.000000186 0.000001542 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000061 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= -5.46D-12 DEPred=-1.38D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.64659969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 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0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13609 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.777897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756065 2.566252 2 9 0 -3.543385 -1.064398 1.751914 3 9 0 -7.013217 -1.084954 -1.384355 4 8 0 -0.862908 0.247623 -1.285225 5 7 0 -2.102866 2.038665 0.692652 6 7 0 1.537950 -1.033563 0.245854 7 7 0 -1.813328 2.731638 -0.432839 8 7 0 -3.461678 3.752057 0.709180 9 7 0 8.616654 1.011318 -1.643871 10 6 0 -1.550181 -0.226182 -0.152432 11 6 0 -0.892477 -1.580428 0.255426 12 6 0 -1.404839 0.801797 0.992793 13 6 0 -3.031915 -0.458055 -0.478804 14 6 0 -0.804406 -2.536388 -0.938033 15 6 0 0.471521 -1.408348 0.874406 16 6 0 -3.957970 -0.864481 0.476856 17 6 0 -3.518058 -0.274818 -1.772118 18 6 0 2.642584 -0.990288 1.071782 19 6 0 -5.295656 -1.082354 0.208398 20 6 0 -4.853719 -0.481078 -2.094473 21 6 0 -3.089156 2.662003 1.353812 22 6 0 2.397832 -1.348104 2.366189 23 6 0 -5.720263 -0.881218 -1.093548 24 6 0 3.937130 -0.570123 0.504534 25 6 0 -2.655619 3.746365 -0.377844 26 6 0 5.120652 -0.636121 1.247402 27 6 0 3.989613 -0.091661 -0.808328 28 6 0 6.324524 -0.230013 0.700062 29 6 0 5.189468 0.316087 -1.365591 30 6 0 6.364502 0.249910 -0.612538 31 6 0 7.610711 0.671235 -1.184030 32 1 0 -1.541913 -2.019595 1.017001 33 1 0 -0.345653 1.026697 1.126251 34 1 0 -1.811771 0.414541 1.925213 35 1 0 -0.142164 -2.124419 -1.698796 36 1 0 -1.790166 -2.697936 -1.378328 37 1 0 -0.409412 -3.502328 -0.615997 38 1 0 -1.040495 1.204245 -1.362686 39 1 0 -2.815919 0.030299 -2.537548 40 1 0 -5.977903 -1.396750 0.987558 41 1 0 -5.224074 -0.337050 -3.102019 42 1 0 -3.493219 2.294082 2.286087 43 1 0 3.083714 -1.388999 3.198402 44 1 0 -2.683393 4.505153 -1.146664 45 1 0 5.108719 -1.015333 2.262832 46 1 0 3.073026 -0.044003 -1.382784 47 1 0 7.237102 -0.285388 1.282119 48 1 0 5.221916 0.687544 -2.383343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729056 4.677215 0.000000 4 O 4.628543 4.258001 6.293798 0.000000 5 N 5.099207 3.581360 6.179200 2.942334 0.000000 6 N 2.557395 5.299919 8.705325 3.122461 4.784742 7 N 5.971783 4.709154 6.520016 2.792882 1.353061 8 N 7.173320 4.928714 6.355548 4.797116 2.186860 9 N 9.348714 12.794785 15.771956 9.517035 11.019206 10 C 3.870983 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087568 6.355929 2.390868 3.841100 12 C 3.691349 2.938082 6.376877 2.406277 1.451609 13 C 5.019697 2.367564 4.130835 2.419274 2.910164 14 C 3.908882 4.111518 6.391808 2.806186 5.027549 15 C 1.748212 4.124051 7.824826 3.030998 4.306089 16 C 5.219904 1.355589 3.584306 3.731101 3.451990 17 C 6.257882 3.611493 3.608715 2.749515 3.664706 18 C 2.536379 6.223687 9.963738 4.401860 5.642481 19 C 6.516367 2.335213 2.342410 4.863025 4.491011 20 C 7.393014 4.105110 2.352099 4.136721 4.656647 21 C 5.972001 3.775033 6.077458 4.213066 1.341063 22 C 1.717332 5.979622 10.134282 5.148941 5.875986 23 C 7.477730 3.587340 1.340824 4.990483 4.980140 24 C 3.983455 7.599893 11.123986 5.187708 6.582000 25 C 7.105365 5.335489 6.583568 4.034643 2.089913 26 C 4.708382 8.689275 12.424105 6.557301 7.722787 27 C 4.970611 8.015430 11.062581 4.887688 6.626426 28 C 6.081071 9.958826 13.526680 7.471859 8.727420 29 C 6.287753 9.374822 12.282866 6.053296 7.770571 30 C 6.763471 10.270553 13.466289 7.258647 8.752113 31 C 8.193882 11.663877 14.730363 8.484803 9.987260 32 H 2.772095 2.336319 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586450 2.073617 34 H 3.412137 2.283808 6.344822 3.351883 2.059544 35 H 4.371217 4.959773 6.956345 2.513384 5.186005 36 H 4.780918 3.942161 5.466444 3.089465 5.179009 37 H 3.808044 4.623018 7.074201 3.836099 5.939946 38 H 5.232228 4.594773 6.396430 0.976045 2.459534 39 H 6.472752 4.486319 4.493435 2.330192 3.869906 40 H 6.911906 2.573242 2.606734 5.833754 5.186999 41 H 8.350650 5.187911 2.590514 4.760499 5.457609 42 H 5.866577 3.401066 6.105769 4.884752 2.130107 43 H 2.453443 6.790886 11.092436 6.193324 6.702856 44 H 8.044865 6.337290 7.074827 4.632486 3.131079 45 H 4.439775 8.667315 12.658916 7.060035 7.987448 46 H 4.895010 7.392187 10.139817 3.947928 5.952714 47 H 6.782488 10.818802 14.519676 8.513843 9.642806 48 H 7.109293 9.848866 12.403154 6.198748 8.058518 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640049 12.606928 0.000000 10 C 3.216684 2.982712 4.496953 10.349896 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547742 2.433840 3.607639 10.364663 1.545770 13 C 4.662618 3.414851 4.395572 11.798542 1.534867 14 C 3.024351 5.387508 7.022745 10.091620 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503371 4.284752 4.648947 12.889425 2.569216 17 C 5.496465 3.706555 4.730300 12.203353 2.549173 18 C 1.379944 5.997647 7.738432 6.860810 4.434167 19 C 6.833883 5.204261 5.194785 14.190375 3.858991 20 C 6.829041 4.725097 5.264758 13.560282 3.840554 21 C 6.024524 2.196521 1.320054 12.195772 3.602614 22 C 2.309579 6.497132 7.942996 7.766673 4.815493 23 C 7.382334 5.362220 5.460611 14.471757 4.324852 24 C 2.457185 6.696869 8.571201 5.386515 5.537192 25 C 6.389267 1.319905 1.353287 11.668224 4.129640 26 C 3.741231 7.889556 9.654128 4.826546 6.828441 27 C 2.830040 6.464219 8.520489 4.829515 5.580109 28 C 4.874760 8.733812 10.565355 3.505536 7.920717 29 C 4.213299 7.466194 9.536923 3.508047 6.869402 30 C 5.067518 8.547992 10.515027 2.591444 7.942328 31 C 6.467559 9.675849 11.647897 1.157166 9.262370 32 H 3.324527 4.974928 6.090338 10.929920 2.141021 33 H 2.927069 2.737089 4.160668 9.380659 2.157690 34 H 4.017199 3.305956 3.916624 11.038413 2.189878 35 H 2.791848 5.289303 7.165926 9.303374 2.824369 36 H 4.060106 5.511330 6.982410 11.051289 2.769473 37 H 3.260338 6.392719 7.981136 10.143934 3.499912 38 H 3.774065 1.948028 4.079964 9.663168 1.941808 39 H 5.275917 3.568223 4.980936 11.509335 2.712314 40 H 7.561090 6.033639 5.737516 15.024124 4.719589 41 H 7.577490 5.307971 5.861064 13.982491 4.712732 42 H 6.367766 3.225841 2.147865 12.796058 4.009178 43 H 3.351606 7.358436 8.687281 7.734505 5.835514 44 H 7.101847 2.100456 2.148729 11.838293 4.965702 45 H 4.101088 8.319926 9.929429 5.628077 7.127216 46 H 2.447069 5.699389 7.841476 5.649220 4.787588 47 H 5.840715 9.692978 11.449591 3.485115 8.903808 48 H 4.842158 7.581388 9.713895 3.489398 7.188405 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155766 3.092110 1.391419 3.839551 4.480427 17 C 3.565000 3.642736 1.393762 3.629643 4.919931 18 C 3.675780 4.427126 5.906566 4.279196 2.219740 19 C 4.431510 4.393604 2.446737 4.857968 5.814652 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902048 2.535276 3.618911 6.123390 5.429181 22 C 3.916048 4.579148 6.194217 4.752287 2.437154 23 C 5.061239 5.080181 2.790017 5.189357 6.518351 24 C 4.940433 5.536894 7.038970 5.331919 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157776 26 C 6.167127 6.686888 8.335217 6.594957 4.727566 27 C 5.213713 5.756945 7.038798 5.382947 4.116094 28 C 7.355707 7.803421 9.433169 7.669704 5.972982 29 C 6.573775 7.020169 8.305228 6.651762 5.500025 30 C 7.534404 7.952630 9.423998 7.698223 6.299845 31 C 8.913261 9.275546 10.725582 9.009081 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740573 36 H 2.173435 4.244858 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772056 3.757182 39 H 3.754301 3.879389 2.126869 3.632150 4.951606 40 H 5.141139 5.074105 3.422019 5.636643 6.450427 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089133 2.874170 3.928318 6.399853 5.605355 43 H 4.950540 5.459982 7.196486 5.791724 3.496410 44 H 6.496733 4.463947 5.020054 7.290913 7.000550 45 H 6.353217 6.880509 8.607964 6.893779 4.856520 46 H 4.557362 5.139068 6.185379 4.630795 3.704615 47 H 8.295860 8.714863 10.420335 8.640713 6.870252 48 H 7.035098 7.438094 8.547829 6.985643 6.129595 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781081 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736305 4.310488 6.802324 4.494533 4.988317 22 C 6.648284 7.298992 1.365074 7.994776 8.557700 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800653 1.474503 9.251726 9.167431 25 C 4.866881 4.342546 7.253154 5.534438 5.064556 26 C 9.114125 9.158349 2.509402 10.477506 10.520468 27 C 8.087831 7.571496 2.481296 9.393158 8.944849 28 C 10.304468 10.148404 3.777946 11.661767 11.524998 29 C 9.405528 8.737015 3.759524 10.694433 10.101106 30 C 10.439448 9.964183 4.269391 11.764699 11.339266 31 C 11.787762 11.184380 5.703650 13.099169 12.550646 32 H 2.731918 3.837784 4.309581 3.952575 4.797537 33 H 4.128813 4.489837 3.605656 5.458304 5.741873 34 H 2.887872 4.129999 4.747965 4.162404 5.119907 35 H 4.569603 3.850073 4.088665 5.593010 5.005584 36 H 3.391554 3.002030 5.344939 4.173280 3.848724 37 H 4.554649 4.627863 4.298095 5.514643 5.573662 38 H 4.021841 2.914375 4.930282 5.079689 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669582 4.803009 7.064680 4.354985 5.361136 43 H 7.567512 8.338517 2.208185 8.902135 9.583407 44 H 5.752680 4.892441 7.967898 6.315089 5.520068 45 H 9.242149 9.552511 2.738804 10.605480 10.886767 46 H 7.318903 6.606606 2.665638 8.581659 7.970622 47 H 11.238925 11.180427 4.653034 12.603891 12.554984 48 H 9.739601 8.814016 4.626657 10.975836 10.147292 21 22 23 24 25 21 C 0.000000 22 C 6.871165 0.000000 23 C 5.046455 8.836924 0.000000 24 C 7.780528 2.537805 9.793666 0.000000 25 C 2.088642 7.682493 5.596320 7.929376 0.000000 26 C 8.848158 3.028590 11.093492 1.398904 9.072927 27 C 7.897245 3.766959 9.746098 1.398316 7.686017 28 C 9.869575 4.409651 12.194999 2.419412 9.880103 29 C 9.024083 4.948631 10.978605 2.418901 8.619039 30 C 9.952707 5.211616 12.147113 2.795074 9.676924 31 C 11.175462 6.622378 13.421369 4.229351 10.747273 32 H 4.942141 4.218150 4.817565 5.690650 6.035911 33 H 3.202003 3.834558 6.119973 4.612873 3.872317 34 H 2.647508 4.584991 5.105704 6.003146 4.137294 35 H 6.396328 4.855754 5.746917 4.889902 6.521386 36 H 6.154747 5.777783 4.339035 6.393331 6.578677 37 H 7.004295 4.627605 5.941667 5.361515 7.592477 38 H 3.701544 5.678124 5.130480 5.604609 3.168740 39 H 4.705656 7.289021 3.369156 7.430911 4.301064 40 H 4.995245 8.488576 2.159433 9.961150 6.273238 41 H 5.779846 9.434881 2.139224 9.848310 5.540069 42 H 1.080634 6.926502 5.144336 8.160129 3.147575 43 H 7.610352 1.079206 9.807583 2.942075 8.491257 44 H 3.132766 8.509971 6.183720 8.503894 1.080562 45 H 9.030741 2.733190 11.337994 2.159269 9.483242 46 H 7.265254 4.026334 8.837789 2.141365 6.942202 47 H 10.738895 5.071796 13.186816 3.402283 10.810941 48 H 9.324094 5.888749 11.129055 3.401798 8.685273 26 27 28 29 30 26 C 0.000000 27 C 2.408675 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808587 6.135677 8.073654 7.512898 8.385549 33 H 5.714904 4.877279 6.800898 6.111612 6.975167 34 H 7.044275 6.433082 8.253227 7.736694 8.562635 35 H 6.212275 4.690055 7.152717 5.873108 7.010999 36 H 7.674956 6.365800 8.732614 7.602617 8.704874 37 H 6.501462 5.569655 7.601707 6.818331 7.743721 38 H 6.939686 5.223855 7.781743 6.292954 7.503829 39 H 8.818113 7.022843 9.700390 8.095762 9.382644 40 H 11.127623 10.211749 12.360972 11.540419 12.554152 41 H 11.225875 9.498066 12.158840 10.577506 11.867482 42 H 9.157715 8.441561 10.260342 9.624774 10.476418 43 H 2.919305 4.307857 4.252976 5.307688 5.288937 44 H 9.647143 8.110128 10.342861 8.920658 10.012831 45 H 1.083993 3.396703 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145596 3.867000 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292616 3.274578 0.000000 34 H 9.925545 2.612028 1.778364 0.000000 35 H 8.257586 3.057096 4.236960 4.729413 0.000000 36 H 9.988270 2.501875 4.715127 4.538872 1.774128 37 H 9.058899 2.479464 4.852995 4.875062 1.772712 38 H 8.669450 4.038251 2.590200 3.468253 3.464098 39 H 10.533632 4.296507 4.529729 4.590445 3.534866 40 H 13.915558 4.479599 6.133071 4.638601 6.465434 41 H 13.016413 5.775431 6.598262 6.122235 5.566824 42 H 11.746174 4.901631 3.585898 2.547582 6.828764 43 H 6.629025 5.152920 4.678670 5.370246 5.910134 44 H 10.984940 6.968268 4.767686 5.189341 7.121371 45 H 4.580975 6.840434 5.933959 7.074723 6.670558 46 H 4.598005 5.564134 4.373673 5.917292 3.842583 47 H 2.671442 8.952590 7.697015 9.098658 8.168321 48 H 2.673005 8.039920 6.590151 8.252935 6.095006 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136754 4.686480 2.431168 0.000000 40 H 4.982734 6.165463 6.055313 4.945804 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422505 7.178463 4.529586 5.371304 4.634876 43 H 6.812817 5.587283 6.673645 8.349922 9.327421 44 H 7.261956 8.341004 3.693477 4.687903 7.088099 45 H 7.980214 6.702430 7.475542 9.323994 11.166243 46 H 5.540218 4.967429 4.298788 6.001556 9.453452 47 H 9.715449 8.510037 8.816610 10.758845 13.264926 48 H 7.851167 7.238121 6.366043 8.066135 11.880370 41 42 43 44 45 41 H 0.000000 42 H 6.241025 0.000000 43 H 10.479563 7.592987 0.000000 44 H 5.807357 4.162743 9.320952 0.000000 45 H 11.662260 9.216622 2.261761 10.139893 0.000000 46 H 8.478415 7.876727 4.774557 7.340772 4.286961 47 H 13.210006 11.081580 4.705394 11.281157 2.454513 48 H 10.520694 10.016892 6.327702 8.865519 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748651 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423175703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2056. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000176 -0.000001352 -0.000001015 2 9 0.000000212 -0.000001138 -0.000000315 3 9 -0.000000149 0.000000371 -0.000000018 4 8 -0.000000013 0.000000541 0.000000154 5 7 -0.000000063 -0.000000505 0.000001494 6 7 0.000000148 -0.000000021 -0.000000598 7 7 -0.000000196 0.000000108 0.000001673 8 7 0.000000047 -0.000000553 0.000002295 9 7 -0.000000330 0.000001244 0.000000009 10 6 -0.000000027 -0.000000095 0.000000278 11 6 0.000000085 -0.000000138 -0.000000756 12 6 0.000000043 -0.000000620 0.000000590 13 6 -0.000000036 0.000000102 -0.000000147 14 6 0.000000022 0.000000424 -0.000001299 15 6 0.000000180 -0.000000506 -0.000000608 16 6 0.000000139 -0.000000512 0.000000105 17 6 -0.000000148 0.000000790 0.000000121 18 6 -0.000000020 -0.000000557 -0.000000788 19 6 -0.000000011 -0.000000412 -0.000000125 20 6 -0.000000126 0.000000904 0.000000153 21 6 0.000000010 -0.000000994 0.000001553 22 6 0.000000203 -0.000001141 -0.000000812 23 6 0.000000065 0.000000333 0.000000041 24 6 -0.000000085 -0.000000075 -0.000000633 25 6 -0.000000409 0.000000171 0.000002378 26 6 0.000000472 -0.000000359 -0.000000637 27 6 0.000000071 0.000000760 -0.000000631 28 6 0.000000066 -0.000000022 -0.000000780 29 6 -0.000000001 0.000000967 0.000000014 30 6 -0.000000237 0.000000579 -0.000000248 31 6 -0.000000062 0.000001069 -0.000000252 32 1 0.000000186 -0.000000613 -0.000000922 33 1 0.000000016 -0.000000631 0.000000631 34 1 0.000000109 -0.000001164 0.000000406 35 1 -0.000000012 0.000000933 -0.000001107 36 1 -0.000000007 0.000000656 -0.000001284 37 1 0.000000116 0.000000297 -0.000001812 38 1 -0.000000176 0.000000825 0.000000756 39 1 -0.000000217 0.000001222 0.000000311 40 1 0.000000167 -0.000000854 -0.000000228 41 1 -0.000000238 0.000001418 0.000000263 42 1 0.000000046 -0.000001364 0.000001573 43 1 0.000000383 -0.000001582 -0.000000884 44 1 -0.000000321 0.000000471 0.000002723 45 1 0.000000218 -0.000001068 -0.000000813 46 1 -0.000000118 0.000000930 -0.000000192 47 1 0.000000083 -0.000000397 -0.000000673 48 1 -0.000000260 0.000001560 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002723 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000063 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.27D-11 DEPred=-1.78D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.55843601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00001 -0.00001 3.13133 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00001 0.00001 -0.98771 D11 1.09960 0.00000 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0.00001 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00001 0.00001 -3.12769 D105 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.384027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756030 2.566267 2 9 0 -3.543385 -1.064412 1.751911 3 9 0 -7.013212 -1.084982 -1.384364 4 8 0 -0.862907 0.247625 -1.285220 5 7 0 -2.102878 2.038671 0.692645 6 7 0 1.537952 -1.033557 0.245860 7 7 0 -1.813338 2.731638 -0.432849 8 7 0 -3.461685 3.752068 0.709165 9 7 0 8.616662 1.011292 -1.643880 10 6 0 -1.550184 -0.226179 -0.152428 11 6 0 -0.892475 -1.580421 0.255437 12 6 0 -1.404852 0.801804 0.992795 13 6 0 -3.031915 -0.458060 -0.478805 14 6 0 -0.804401 -2.536385 -0.938018 15 6 0 0.471523 -1.408333 0.874417 16 6 0 -3.957969 -0.864494 0.476853 17 6 0 -3.518057 -0.274822 -1.772119 18 6 0 2.642586 -0.990275 1.071787 19 6 0 -5.295653 -1.082376 0.208392 20 6 0 -4.853716 -0.481090 -2.094477 21 6 0 -3.089167 2.662015 1.353801 22 6 0 2.397833 -1.348074 2.366199 23 6 0 -5.720258 -0.881239 -1.093554 24 6 0 3.937133 -0.570119 0.504535 25 6 0 -2.655626 3.746368 -0.377859 26 6 0 5.120666 -0.636182 1.247380 27 6 0 3.989605 -0.091601 -0.808308 28 6 0 6.324539 -0.230081 0.700037 29 6 0 5.189462 0.316140 -1.365572 30 6 0 6.364507 0.249900 -0.612542 31 6 0 7.610716 0.671216 -1.184037 32 1 0 -1.541909 -2.019585 1.017015 33 1 0 -0.345667 1.026707 1.126260 34 1 0 -1.811790 0.414551 1.925213 35 1 0 -0.142161 -2.124419 -1.698782 36 1 0 -1.790161 -2.697937 -1.378312 37 1 0 -0.409406 -3.502324 -0.615977 38 1 0 -1.040497 1.204246 -1.362685 39 1 0 -2.815918 0.030300 -2.537547 40 1 0 -5.977899 -1.396778 0.987550 41 1 0 -5.224070 -0.337061 -3.102023 42 1 0 -3.493231 2.294102 2.286079 43 1 0 3.083715 -1.388954 3.198414 44 1 0 -2.683398 4.505153 -1.146682 45 1 0 5.108740 -1.015445 2.262791 46 1 0 3.073011 -0.043896 -1.382746 47 1 0 7.237127 -0.285509 1.282075 48 1 0 5.221902 0.687642 -2.383308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628536 4.258001 6.293800 0.000000 5 N 5.099200 3.581372 6.179203 2.942334 0.000000 6 N 2.557395 5.299918 8.705325 3.122460 4.784752 7 N 5.971774 4.709165 6.520019 2.792879 1.353061 8 N 7.173313 4.928740 6.355570 4.797118 2.186860 9 N 9.348713 12.794791 15.771958 9.517040 11.019229 10 C 3.870979 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355928 2.390868 3.841101 12 C 3.691344 2.938085 6.376876 2.406277 1.451610 13 C 5.019697 2.367564 4.130835 2.419275 2.910167 14 C 3.908887 4.111503 6.391801 2.806187 5.027549 15 C 1.748212 4.124047 7.824826 3.030995 4.306091 16 C 5.219902 1.355589 3.584307 3.731102 3.451999 17 C 6.257883 3.611494 3.608715 2.749517 3.664703 18 C 2.536379 6.223688 9.963738 4.401858 5.642490 19 C 6.516366 2.335213 2.342410 4.863026 4.491019 20 C 7.393016 4.105111 2.352099 4.136723 4.656646 21 C 5.971996 3.775058 6.077472 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148936 5.875988 23 C 7.477731 3.587340 1.340824 4.990485 4.980143 24 C 3.983455 7.599896 11.123986 5.187707 6.582014 25 C 7.105356 5.335508 6.583582 4.034643 2.089913 26 C 4.708383 8.689287 12.424109 6.557311 7.722834 27 C 4.970610 8.015424 11.062578 4.887678 6.626408 28 C 6.081071 9.958839 13.526684 7.471869 8.727466 29 C 6.287752 9.374819 12.282863 6.053289 7.770560 30 C 6.763470 10.270558 13.466290 7.258650 8.752133 31 C 8.193881 11.663883 14.730364 8.484807 9.987282 32 H 2.772096 2.336308 6.047748 3.301753 4.109665 33 H 3.316566 3.871643 7.430923 2.586453 2.073617 34 H 3.412138 2.283809 6.344816 3.351883 2.059544 35 H 4.371220 4.959761 6.956337 2.513384 5.186006 36 H 4.780922 3.942144 5.466435 3.089467 5.179007 37 H 3.808052 4.623001 7.074193 3.836100 5.939947 38 H 5.232220 4.594776 6.396433 0.976045 2.459533 39 H 6.472753 4.486319 4.493435 2.330194 3.869899 40 H 6.911904 2.573242 2.606735 5.833754 5.187009 41 H 8.350653 5.187911 2.590514 4.760502 5.457605 42 H 5.866577 3.401098 6.105786 4.884757 2.130107 43 H 2.453444 6.790887 11.092438 6.193318 6.702853 44 H 8.044856 6.337308 7.074842 4.632486 3.131080 45 H 4.439775 8.667333 12.658921 7.060049 7.987517 46 H 4.895010 7.392173 10.139810 3.947903 5.952660 47 H 6.782488 10.818820 14.519683 8.513858 9.642870 48 H 7.109292 9.848857 12.403149 6.198735 8.058485 6 7 8 9 10 6 N 0.000000 7 N 5.086107 0.000000 8 N 6.936370 2.250005 0.000000 9 N 7.606619 10.640070 12.606948 0.000000 10 C 3.216687 2.982711 4.496958 10.349904 0.000000 11 C 2.491210 4.462687 5.936510 10.037333 1.559778 12 C 3.547754 2.433840 3.607640 10.364684 1.545770 13 C 4.662619 3.414852 4.395583 11.798548 1.534867 14 C 3.024348 5.387506 7.022750 10.091615 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503370 4.284759 4.648969 12.889430 2.569216 17 C 5.496466 3.706550 4.730306 12.203357 2.549174 18 C 1.379943 5.997652 7.738439 6.860809 4.434170 19 C 6.833883 5.204268 5.194811 14.190379 3.858990 20 C 6.829042 4.725095 5.264768 13.560284 3.840554 21 C 6.024534 2.196521 1.320054 12.195794 3.602618 22 C 2.309579 6.497129 7.942995 7.766671 4.815493 23 C 7.382334 5.362223 5.460630 14.471759 4.324852 24 C 2.457185 6.696881 8.571213 5.386514 5.537196 25 C 6.389272 1.319905 1.353287 11.668244 4.129643 26 C 3.741228 7.889601 9.654179 4.826545 6.828456 27 C 2.830045 6.464194 8.520460 4.829514 5.580103 28 C 4.874758 8.733857 10.565405 3.505536 7.920731 29 C 4.213302 7.466178 9.536900 3.508047 6.869400 30 C 5.067518 8.548009 10.515043 2.591444 7.942335 31 C 6.467559 9.675868 11.647915 1.157166 9.262377 32 H 3.324527 4.974927 6.090344 10.929920 2.141021 33 H 2.927082 2.737091 4.160665 9.380685 2.157690 34 H 4.017215 3.305957 3.916624 11.038439 2.189877 35 H 2.791844 5.289301 7.165930 9.303369 2.824368 36 H 4.060103 5.511327 6.982415 11.051284 2.769471 37 H 3.260334 6.392718 7.981141 10.143925 3.499911 38 H 3.774067 1.948026 4.079964 9.663178 1.941808 39 H 5.275920 3.568213 4.980934 11.509338 2.712315 40 H 7.561088 6.033649 5.737547 15.024128 4.719588 41 H 7.577491 5.307965 5.861069 13.982493 4.712732 42 H 6.367779 3.225841 2.147864 12.796081 4.009185 43 H 3.351606 7.358429 8.687274 7.734500 5.835512 44 H 7.101850 2.100456 2.148729 11.838311 4.965704 45 H 4.101081 8.319993 9.929508 5.628077 7.127236 46 H 2.447078 5.699324 7.841408 5.649219 4.787571 47 H 5.840711 9.693041 11.449665 3.485115 8.903827 48 H 4.842162 7.581347 9.713845 3.489397 7.188396 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155761 3.092111 1.391419 3.839540 4.480426 17 C 3.565004 3.642734 1.393762 3.629644 4.919933 18 C 3.675779 4.427137 5.906568 4.279193 2.219739 19 C 4.431506 4.393604 2.446737 4.857957 5.814650 20 C 4.735193 4.803303 2.435135 4.685999 6.167031 21 C 4.902053 2.535276 3.618921 6.123394 5.429185 22 C 3.916048 4.579152 6.194218 4.752288 2.437154 23 C 5.061238 5.080179 2.790016 5.189350 6.518351 24 C 4.940433 5.536910 7.038973 5.331914 3.584672 25 C 5.646631 3.480457 4.222440 6.573720 6.157775 26 C 6.167123 6.686928 8.335228 6.594935 4.727563 27 C 5.213717 5.756936 7.038793 5.382963 4.116096 28 C 7.355704 7.803460 9.433179 7.669684 5.972980 29 C 6.573779 7.020166 8.305226 6.651774 5.500028 30 C 7.534404 7.952650 9.424003 7.698218 6.299844 31 C 8.913261 9.275566 10.725587 9.009075 7.715558 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143345 2.580822 34 H 2.759203 1.088562 2.833629 4.233314 3.104931 35 H 2.162840 4.171541 3.551869 1.089514 2.740573 36 H 2.173435 4.244856 2.714427 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717003 38 H 3.224066 2.417230 2.740484 3.772057 3.757180 39 H 3.754306 3.879386 2.126868 3.632158 4.951608 40 H 5.141133 5.074106 3.422018 5.636630 6.450424 41 H 5.619715 5.714103 3.420740 5.390122 7.028476 42 H 5.089142 2.874172 3.928332 6.399861 5.605363 43 H 4.950541 5.459983 7.196487 5.791728 3.496410 44 H 6.496734 4.463948 5.020060 7.290914 7.000549 45 H 6.353208 6.880564 8.607978 6.893742 4.856514 46 H 4.557371 5.139033 6.185366 4.630833 3.704621 47 H 8.295855 8.714914 10.420349 8.640684 6.870248 48 H 7.035104 7.438076 8.547822 6.985667 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736325 4.310492 6.802333 4.494553 4.988322 22 C 6.648285 7.298993 1.365074 7.994777 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900637 7.800654 1.474503 9.251727 9.167432 25 C 4.866896 4.342547 7.253159 5.534456 5.064560 26 C 9.114135 9.158356 2.509402 10.477514 10.520473 27 C 8.087826 7.571492 2.481297 9.393154 8.944845 28 C 10.304478 10.148411 3.777946 11.661775 11.525003 29 C 9.405526 8.737013 3.759524 10.694431 10.101103 30 C 10.439452 9.964186 4.269390 11.764702 11.339267 31 C 11.787766 11.184383 5.703650 13.099173 12.550648 32 H 2.731914 3.837789 4.309580 3.952573 4.797542 33 H 4.128813 4.489837 3.605667 5.458303 5.741872 34 H 2.887868 4.129993 4.747982 4.162399 5.119901 35 H 4.569594 3.850073 4.088661 5.593000 5.005582 36 H 3.391539 3.002031 5.344936 4.173265 3.848723 37 H 4.554637 4.627866 4.298091 5.514630 5.573662 38 H 4.021844 2.914375 4.930282 5.079693 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669606 4.803016 7.064693 4.355010 5.361145 43 H 7.567513 8.338517 2.208185 8.902137 9.583408 44 H 5.752695 4.892442 7.967900 6.315107 5.520073 45 H 9.242163 9.552520 2.738803 10.605491 10.886774 46 H 7.318891 6.606596 2.665640 8.581649 7.970614 47 H 11.238940 11.180437 4.653034 12.603903 12.554992 48 H 9.739593 8.814010 4.626658 10.975830 10.147287 21 22 23 24 25 21 C 0.000000 22 C 6.871167 0.000000 23 C 5.046468 8.836925 0.000000 24 C 7.780542 2.537805 9.793666 0.000000 25 C 2.088642 7.682490 5.596332 7.929385 0.000000 26 C 8.848208 3.028592 11.093497 1.398905 9.072975 27 C 7.897223 3.766956 9.746094 1.398316 7.685987 28 C 9.869625 4.409652 12.195004 2.419412 9.880151 29 C 9.024068 4.948628 10.978602 2.418901 8.619016 30 C 9.952725 5.211614 12.147115 2.795073 9.676940 31 C 11.175482 6.622376 13.421371 4.229350 10.747291 32 H 4.942147 4.218151 4.817566 5.690649 6.035914 33 H 3.201999 3.834557 6.119973 4.612892 3.872317 34 H 2.647508 4.585002 5.105698 6.003167 4.137294 35 H 6.396332 4.855755 5.746910 4.889897 6.521386 36 H 6.154750 5.777784 4.339026 6.393327 6.578678 37 H 7.004300 4.627608 5.941660 5.361508 7.592479 38 H 3.701545 5.678119 5.130482 5.604613 3.168739 39 H 4.705654 7.289022 3.369156 7.430912 4.301058 40 H 4.995269 8.488577 2.159434 9.961151 6.273260 41 H 5.779848 9.434883 2.139224 9.848311 5.540069 42 H 1.080634 6.926508 5.144352 8.160146 3.147575 43 H 7.610349 1.079206 9.807584 2.942073 8.491248 44 H 3.132766 8.509966 6.183733 8.503901 1.080562 45 H 9.030817 2.733195 11.338001 2.159269 9.483316 46 H 7.265196 4.026331 8.837780 2.141366 6.942131 47 H 10.738965 5.071798 13.186824 3.402283 10.811011 48 H 9.324055 5.888746 11.129049 3.401798 8.685222 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135681 8.073649 7.512901 8.385549 33 H 5.714951 4.877269 6.800944 6.111610 6.975191 34 H 7.044320 6.433080 8.253270 7.736697 8.562660 35 H 6.212251 4.690072 7.152696 5.873121 7.010993 36 H 7.674935 6.365815 8.732595 7.602629 8.704870 37 H 6.501428 5.569678 7.601676 6.818348 7.743712 38 H 6.939708 5.223838 7.781766 6.292942 7.503837 39 H 8.818120 7.022839 9.700397 8.095760 9.382646 40 H 11.127631 10.211745 12.360980 11.540417 12.554155 41 H 11.225879 9.498063 12.158844 10.577504 11.867483 42 H 9.157767 8.441543 10.260392 9.624762 10.476438 43 H 2.919310 4.307851 4.252977 5.307681 5.288934 44 H 9.647190 8.110094 10.342908 8.920631 10.012845 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292640 3.274572 0.000000 34 H 9.925570 2.612025 1.778364 0.000000 35 H 8.257581 3.057096 4.236964 4.729415 0.000000 36 H 9.988265 2.501875 4.715126 4.538868 1.774128 37 H 9.058890 2.479463 4.852996 4.875062 1.772712 38 H 8.669459 4.038252 2.590204 3.468254 3.464099 39 H 10.533635 4.296515 4.529729 4.590440 3.534872 40 H 13.915562 4.479594 6.133071 4.638597 6.465422 41 H 13.016414 5.775437 6.598262 6.122228 5.566825 42 H 11.746196 4.901640 3.585893 2.547583 6.828771 43 H 6.629021 5.152921 4.678664 5.370255 5.910136 44 H 10.984956 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840423 5.934024 7.074785 6.670520 46 H 4.598004 5.564143 4.373632 5.917267 3.842627 47 H 2.671442 8.952583 7.697074 9.098714 8.168291 48 H 2.673004 8.039926 6.590133 8.252924 6.095033 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136763 4.686487 2.431166 0.000000 40 H 4.982716 6.165447 6.055318 4.945805 0.000000 41 H 4.509617 6.275373 4.785730 2.500557 4.291371 42 H 6.422512 7.178472 4.529588 5.371305 4.634905 43 H 6.812820 5.587289 6.673637 8.349921 9.327423 44 H 7.261958 8.341005 3.693476 4.687896 7.088122 45 H 7.980179 6.702373 7.475575 9.324003 11.166254 46 H 5.540253 4.967482 4.298745 6.001545 9.453442 47 H 9.715421 8.509991 8.816642 10.758854 13.264937 48 H 7.851191 7.238156 6.366019 8.066129 11.880363 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479565 7.592989 0.000000 44 H 5.807358 4.162743 9.320941 0.000000 45 H 11.662264 9.216700 2.261775 10.139967 0.000000 46 H 8.478409 7.876677 4.774549 7.340695 4.286962 47 H 13.210011 11.081651 4.705398 11.281228 2.454514 48 H 10.520690 10.016858 6.327694 8.865462 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8416977078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3451 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3057 1658. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000417 -0.000001350 -0.000000970 2 9 0.000000152 -0.000001130 -0.000000219 3 9 0.000000038 0.000000414 0.000000043 4 8 -0.000000241 0.000000710 0.000000355 5 7 -0.000000068 -0.000000560 0.000001241 6 7 -0.000000081 -0.000000147 -0.000000734 7 7 -0.000000068 0.000000152 0.000001573 8 7 -0.000000230 -0.000000700 0.000002388 9 7 -0.000000114 0.000001359 -0.000000130 10 6 0.000000027 0.000000068 -0.000000148 11 6 0.000000144 -0.000000246 -0.000000686 12 6 0.000000034 -0.000000650 0.000000575 13 6 0.000000024 0.000000132 0.000000189 14 6 0.000000079 0.000000502 -0.000001216 15 6 0.000000022 -0.000000426 -0.000000876 16 6 0.000000022 -0.000000429 -0.000000239 17 6 -0.000000113 0.000000773 0.000000229 18 6 0.000000255 -0.000000356 -0.000000569 19 6 0.000000146 -0.000000366 -0.000000107 20 6 -0.000000134 0.000000876 0.000000183 21 6 -0.000000137 -0.000000636 0.000001897 22 6 0.000000260 -0.000001245 -0.000000831 23 6 -0.000000187 0.000000261 -0.000000026 24 6 0.000000148 -0.000000094 -0.000000536 25 6 -0.000000172 0.000000065 0.000002319 26 6 -0.000000036 -0.000000516 -0.000000698 27 6 -0.000000126 0.000000586 -0.000000123 28 6 0.000000119 -0.000000080 -0.000000512 29 6 -0.000000143 0.000001033 -0.000000314 30 6 -0.000000043 0.000000662 -0.000000328 31 6 -0.000000105 0.000000990 -0.000000139 32 1 0.000000178 -0.000000658 -0.000000947 33 1 0.000000069 -0.000000635 0.000000643 34 1 0.000000144 -0.000001121 0.000000413 35 1 -0.000000042 0.000000882 -0.000001092 36 1 0.000000052 0.000000642 -0.000001273 37 1 0.000000134 0.000000312 -0.000001831 38 1 -0.000000173 0.000000581 0.000000818 39 1 -0.000000194 0.000001243 0.000000258 40 1 0.000000119 -0.000000836 -0.000000258 41 1 -0.000000225 0.000001414 0.000000291 42 1 0.000000098 -0.000001502 0.000001546 43 1 0.000000278 -0.000001601 -0.000000983 44 1 -0.000000296 0.000000458 0.000002702 45 1 0.000000213 -0.000000934 -0.000000959 46 1 -0.000000151 0.000000873 -0.000000235 47 1 0.000000110 -0.000000311 -0.000000686 48 1 -0.000000201 0.000001541 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002702 RMS 0.000000742 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 0.000000046 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.77D-11 DEPred=-2.38D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.30415014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.754956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756048 2.566262 2 9 0 -3.543387 -1.064400 1.751914 3 9 0 -7.013214 -1.084967 -1.384361 4 8 0 -0.862907 0.247622 -1.285222 5 7 0 -2.102872 2.038668 0.692647 6 7 0 1.537951 -1.033561 0.245859 7 7 0 -1.813331 2.731637 -0.432846 8 7 0 -3.461683 3.752061 0.709167 9 7 0 8.616656 1.011309 -1.643877 10 6 0 -1.550182 -0.226181 -0.152429 11 6 0 -0.892476 -1.580425 0.255434 12 6 0 -1.404845 0.801801 0.992794 13 6 0 -3.031914 -0.458058 -0.478804 14 6 0 -0.804404 -2.536389 -0.938021 15 6 0 0.471522 -1.408341 0.874414 16 6 0 -3.957970 -0.864485 0.476855 17 6 0 -3.518056 -0.274822 -1.772119 18 6 0 2.642585 -0.990282 1.071786 19 6 0 -5.295656 -1.082362 0.208394 20 6 0 -4.853715 -0.481085 -2.094476 21 6 0 -3.089163 2.662009 1.353802 22 6 0 2.397834 -1.348090 2.366195 23 6 0 -5.720260 -0.881228 -1.093552 24 6 0 3.937132 -0.570121 0.504535 25 6 0 -2.655621 3.746365 -0.377856 26 6 0 5.120661 -0.636162 1.247387 27 6 0 3.989606 -0.091620 -0.808314 28 6 0 6.324533 -0.230056 0.700045 29 6 0 5.189461 0.316126 -1.365578 30 6 0 6.364503 0.249907 -0.612541 31 6 0 7.610712 0.671229 -1.184035 32 1 0 -1.541911 -2.019589 1.017011 33 1 0 -0.345659 1.026702 1.126255 34 1 0 -1.811780 0.414548 1.925213 35 1 0 -0.142163 -2.124422 -1.698786 36 1 0 -1.790164 -2.697940 -1.378315 37 1 0 -0.409408 -3.502328 -0.615981 38 1 0 -1.040494 1.204244 -1.362685 39 1 0 -2.815916 0.030296 -2.537547 40 1 0 -5.977903 -1.396759 0.987554 41 1 0 -5.224069 -0.337059 -3.102022 42 1 0 -3.493228 2.294091 2.286078 43 1 0 3.083716 -1.388977 3.198409 44 1 0 -2.683394 4.505151 -1.146677 45 1 0 5.108734 -1.015409 2.262804 46 1 0 3.073014 -0.043931 -1.382758 47 1 0 7.237118 -0.285465 1.282089 48 1 0 5.221904 0.687613 -2.383318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628540 4.258001 6.293799 0.000000 5 N 5.099205 3.581364 6.179201 2.942334 0.000000 6 N 2.557395 5.299920 8.705325 3.122459 4.784747 7 N 5.971780 4.709158 6.520018 2.792881 1.353061 8 N 7.173319 4.928722 6.355555 4.797116 2.186860 9 N 9.348713 12.794789 15.771954 9.517035 11.019214 10 C 3.870982 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355929 2.390868 3.841100 12 C 3.691348 2.938083 6.376877 2.406277 1.451610 13 C 5.019698 2.367564 4.130835 2.419274 2.910165 14 C 3.908884 4.111513 6.391805 2.806187 5.027549 15 C 1.748212 4.124051 7.824826 3.030996 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451993 17 C 6.257883 3.611493 3.608715 2.749515 3.664704 18 C 2.536378 6.223690 9.963738 4.401859 5.642486 19 C 6.516369 2.335213 2.342410 4.863025 4.491013 20 C 7.393016 4.105110 2.352099 4.136721 4.656646 21 C 5.972001 3.775041 6.077462 4.213066 1.341063 22 C 1.717333 5.979626 10.134285 5.148939 5.875989 23 C 7.477733 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599897 11.123986 5.187706 6.582006 25 C 7.105362 5.335495 6.583573 4.034643 2.089913 26 C 4.708383 8.689285 12.424108 6.557306 7.722815 27 C 4.970610 8.015426 11.062577 4.887679 6.626409 28 C 6.081072 9.958836 13.526682 7.471864 8.727446 29 C 6.287753 9.374820 12.282862 6.053289 7.770557 30 C 6.763471 10.270557 13.466287 7.258647 8.752120 31 C 8.193882 11.663881 14.730361 8.484803 9.987268 32 H 2.772096 2.336317 6.047749 3.301753 4.109665 33 H 3.316575 3.871644 7.430924 2.586451 2.073617 34 H 3.412139 2.283809 6.344820 3.351883 2.059544 35 H 4.371218 4.959768 6.956340 2.513384 5.186006 36 H 4.780919 3.942154 5.466440 3.089467 5.179009 37 H 3.808046 4.623012 7.074198 3.836100 5.939946 38 H 5.232224 4.594774 6.396432 0.976045 2.459533 39 H 6.472753 4.486319 4.493435 2.330192 3.869903 40 H 6.911909 2.573242 2.606734 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760499 5.457607 42 H 5.866579 3.401075 6.105772 4.884753 2.130107 43 H 2.453443 6.790890 11.092438 6.193321 6.702856 44 H 8.044862 6.337296 7.074833 4.632486 3.131079 45 H 4.439775 8.667330 12.658920 7.060044 7.987492 46 H 4.895009 7.392177 10.139810 3.947909 5.952673 47 H 6.782488 10.818815 14.519680 8.513851 9.642844 48 H 7.109292 9.848859 12.403147 6.198736 8.058489 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.936366 2.250005 0.000000 9 N 7.606619 10.640054 12.606935 0.000000 10 C 3.216685 2.982712 4.496954 10.349898 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547747 2.433840 3.607639 10.364671 1.545770 13 C 4.662618 3.414852 4.395574 11.798543 1.534867 14 C 3.024350 5.387508 7.022746 10.091618 2.551549 15 C 1.293372 4.906006 6.490544 8.862263 2.557185 16 C 5.503371 4.284755 4.648953 12.889427 2.569216 17 C 5.496464 3.706553 4.730301 12.203352 2.549174 18 C 1.379944 5.997648 7.738436 6.860810 4.434168 19 C 6.833883 5.204264 5.194793 14.190376 3.858991 20 C 6.829040 4.725097 5.264760 13.560279 3.840554 21 C 6.024529 2.196521 1.320054 12.195781 3.602615 22 C 2.309579 6.497131 7.942998 7.766672 4.815494 23 C 7.382334 5.362222 5.460616 14.471755 4.324852 24 C 2.457185 6.696873 8.571207 5.386515 5.537193 25 C 6.389269 1.319905 1.353287 11.668229 4.129641 26 C 3.741230 7.889582 9.654160 4.826546 6.828449 27 C 2.830043 6.464196 8.520466 4.829514 5.580103 28 C 4.874759 8.733836 10.565385 3.505536 7.920724 29 C 4.213301 7.466176 9.536903 3.508047 6.869397 30 C 5.067518 8.547996 10.515033 2.591444 7.942330 31 C 6.467559 9.675854 11.647904 1.157166 9.262372 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927075 2.737089 4.160667 9.380669 2.157690 34 H 4.017206 3.305957 3.916624 11.038424 2.189878 35 H 2.791846 5.289303 7.165927 9.303372 2.824368 36 H 4.060105 5.511330 6.982412 11.051287 2.769473 37 H 3.260335 6.392719 7.981137 10.143930 3.499912 38 H 3.774064 1.948027 4.079964 9.663169 1.941808 39 H 5.275916 3.568219 4.980934 11.509332 2.712314 40 H 7.561090 6.033643 5.737526 15.024126 4.719589 41 H 7.577489 5.307969 5.861064 13.982487 4.712732 42 H 6.367772 3.225841 2.147864 12.796068 4.009179 43 H 3.351606 7.358433 8.687281 7.734502 5.835514 44 H 7.101847 2.100456 2.148729 11.838296 4.965703 45 H 4.101083 8.319967 9.929481 5.628078 7.127229 46 H 2.447075 5.699340 7.841426 5.649220 4.787574 47 H 5.840712 9.693014 11.449637 3.485115 8.903819 48 H 4.842161 7.581352 9.713855 3.489397 7.188396 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839547 4.480428 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675780 4.427131 5.906567 4.279194 2.219740 19 C 4.431509 4.393605 2.446737 4.857963 5.814652 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618913 6.123391 5.429183 22 C 3.916048 4.579152 6.194218 4.752286 2.437154 23 C 5.061239 5.080180 2.790016 5.189354 6.518351 24 C 4.940433 5.536902 7.038971 5.331917 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157775 26 C 6.167125 6.686911 8.335223 6.594943 4.727564 27 C 5.213715 5.756934 7.038792 5.382959 4.116095 28 C 7.355705 7.803443 9.433174 7.669692 5.972981 29 C 6.573777 7.020162 8.305224 6.651771 5.500027 30 C 7.534404 7.952638 9.423999 7.698221 6.299845 31 C 8.913261 9.275553 10.725583 9.009079 7.715559 32 H 1.092992 2.824822 2.626015 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244858 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772057 3.757180 39 H 3.754302 3.879388 2.126869 3.632153 4.951606 40 H 5.141137 5.074106 3.422019 5.636638 6.450427 41 H 5.619713 5.714105 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928321 6.399854 5.605358 43 H 4.950541 5.459984 7.196487 5.791725 3.496410 44 H 6.496733 4.463947 5.020056 7.290914 7.000549 45 H 6.353211 6.880544 8.607973 6.893755 4.856517 46 H 4.557367 5.139039 6.185368 4.630821 3.704618 47 H 8.295857 8.714893 10.420343 8.640695 6.870250 48 H 7.035101 7.438076 8.547821 6.985661 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310488 6.802330 4.494539 4.988317 22 C 6.648287 7.298993 1.365074 7.994779 8.557701 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900636 7.800652 1.474503 9.251727 9.167430 25 C 4.866886 4.342546 7.253156 5.534444 5.064557 26 C 9.114132 9.158352 2.509402 10.477512 10.520470 27 C 8.087827 7.571490 2.481297 9.393154 8.944843 28 C 10.304474 10.148406 3.777946 11.661772 11.524999 29 C 9.405525 8.737010 3.759524 10.694430 10.101101 30 C 10.439449 9.964182 4.269391 11.764700 11.339264 31 C 11.787763 11.184378 5.703650 13.099170 12.550644 32 H 2.731918 3.837787 4.309580 3.952576 4.797540 33 H 4.128813 4.489837 3.605662 5.458304 5.741872 34 H 2.887871 4.129996 4.747973 4.162403 5.119905 35 H 4.569599 3.850071 4.088663 5.593005 5.005582 36 H 3.391548 3.002031 5.344937 4.173273 3.848724 37 H 4.554645 4.627865 4.298092 5.514639 5.573662 38 H 4.021842 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630477 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669588 4.803009 7.064688 4.354991 5.361136 43 H 7.567515 8.338517 2.208185 8.902138 9.583408 44 H 5.752686 4.892441 7.967899 6.315096 5.520070 45 H 9.242159 9.552516 2.738803 10.605489 10.886770 46 H 7.318893 6.606596 2.665639 8.581651 7.970613 47 H 11.238935 11.180432 4.653034 12.603899 12.554987 48 H 9.739594 8.814008 4.626658 10.975830 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780535 2.537805 9.793665 0.000000 25 C 2.088642 7.682493 5.596325 7.929379 0.000000 26 C 8.848190 3.028591 11.093495 1.398904 9.072956 27 C 7.897226 3.766957 9.746093 1.398316 7.685992 28 C 9.869605 4.409652 12.195001 2.419412 9.880130 29 C 9.024068 4.948629 10.978601 2.418901 8.619017 30 C 9.952715 5.211615 12.147112 2.795073 9.676928 31 C 11.175470 6.622377 13.421368 4.229351 10.747278 32 H 4.942143 4.218151 4.817566 5.690650 6.035912 33 H 3.202002 3.834559 6.119973 4.612882 3.872317 34 H 2.647508 4.584998 5.105702 6.003156 4.137294 35 H 6.396329 4.855754 5.746913 4.889900 6.521386 36 H 6.154747 5.777783 4.339031 6.393329 6.578678 37 H 7.004297 4.627605 5.941665 5.361511 7.592478 38 H 3.701544 5.678121 5.130481 5.604608 3.168739 39 H 4.705653 7.289021 3.369156 7.430909 4.301062 40 H 4.995253 8.488579 2.159433 9.961151 6.273246 41 H 5.779845 9.434882 2.139224 9.848308 5.540069 42 H 1.080634 6.926508 5.144339 8.160138 3.147575 43 H 7.610354 1.079206 9.807585 2.942074 8.491254 44 H 3.132766 8.509970 6.183725 8.503896 1.080562 45 H 9.030791 2.733193 11.337999 2.159269 9.483289 46 H 7.265211 4.026332 8.837781 2.141366 6.942149 47 H 10.738939 5.071797 13.186821 3.402283 10.810983 48 H 9.324062 5.888747 11.129048 3.401798 8.685232 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406573 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808584 6.135679 8.073651 7.512900 8.385549 33 H 5.714932 4.877266 6.800924 6.111604 6.975177 34 H 7.044301 6.433075 8.253250 7.736689 8.562645 35 H 6.212260 4.690068 7.152704 5.873119 7.010996 36 H 7.674943 6.365811 8.732602 7.602626 8.704873 37 H 6.501440 5.569672 7.601688 6.818344 7.743717 38 H 6.939697 5.223839 7.781754 6.292941 7.503829 39 H 8.818115 7.022837 9.700391 8.095756 9.382641 40 H 11.127630 10.211746 12.360978 11.540416 12.554154 41 H 11.225875 9.498060 12.158840 10.577500 11.867479 42 H 9.157748 8.441545 10.260373 9.624761 10.476428 43 H 2.919308 4.307853 4.252977 5.307684 5.288935 44 H 9.647171 8.110100 10.342887 8.920633 10.012833 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292625 3.274576 0.000000 34 H 9.925555 2.612026 1.778364 0.000000 35 H 8.257585 3.057096 4.236962 4.729414 0.000000 36 H 9.988268 2.501875 4.715127 4.538871 1.774128 37 H 9.058895 2.479464 4.852995 4.875062 1.772712 38 H 8.669451 4.038252 2.590200 3.468253 3.464099 39 H 10.533629 4.296511 4.529728 4.590443 3.534867 40 H 13.915560 4.479599 6.133072 4.638601 6.465429 41 H 13.016410 5.775434 6.598262 6.122232 5.566822 42 H 11.746184 4.901633 3.585897 2.547582 6.828765 43 H 6.629023 5.152921 4.678669 5.370252 5.910134 44 H 10.984942 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840428 5.934000 7.074761 6.670534 46 H 4.598005 5.564139 4.373639 5.917270 3.842614 47 H 2.671442 8.952586 7.697050 9.098691 8.168303 48 H 2.673004 8.039924 6.590132 8.252921 6.095026 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136759 4.686483 2.431168 0.000000 40 H 4.982726 6.165458 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422506 7.178465 4.529586 5.371301 4.634883 43 H 6.812818 5.587284 6.673640 8.349921 9.327426 44 H 7.261958 8.341005 3.693477 4.687900 7.088108 45 H 7.980191 6.702392 7.475562 9.323998 11.166252 46 H 5.540242 4.967466 4.298754 6.001545 9.453444 47 H 9.715431 8.510008 8.816627 10.758848 13.264934 48 H 7.851184 7.238146 6.366021 8.066126 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241024 0.000000 43 H 10.479564 7.592992 0.000000 44 H 5.807358 4.162743 9.320948 0.000000 45 H 11.662261 9.216674 2.261771 10.139940 0.000000 46 H 8.478407 7.876689 4.774552 7.340716 4.286962 47 H 13.210007 11.081626 4.705397 11.281199 2.454514 48 H 10.520686 10.016864 6.327697 8.865473 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628845 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420975403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1297. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1297. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3395 456. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000219 -0.000001361 -0.000000983 2 9 0.000000219 -0.000001149 -0.000000290 3 9 -0.000000076 0.000000376 0.000000005 4 8 -0.000000002 0.000000609 0.000000213 5 7 0.000000018 -0.000000536 0.000001390 6 7 0.000000139 -0.000000015 -0.000000638 7 7 -0.000000225 0.000000140 0.000001709 8 7 0.000000003 -0.000000493 0.000002341 9 7 -0.000000138 0.000001317 -0.000000079 10 6 -0.000000026 -0.000000033 0.000000137 11 6 0.000000089 -0.000000165 -0.000000772 12 6 0.000000033 -0.000000633 0.000000629 13 6 -0.000000021 0.000000099 -0.000000046 14 6 0.000000030 0.000000442 -0.000001285 15 6 0.000000185 -0.000000493 -0.000000615 16 6 0.000000074 -0.000000511 0.000000018 17 6 -0.000000153 0.000000783 0.000000127 18 6 0.000000079 -0.000000571 -0.000000759 19 6 0.000000052 -0.000000411 -0.000000125 20 6 -0.000000164 0.000000893 0.000000181 21 6 -0.000000038 -0.000000969 0.000001632 22 6 0.000000194 -0.000001105 -0.000000861 23 6 0.000000003 0.000000331 -0.000000004 24 6 0.000000003 -0.000000073 -0.000000611 25 6 -0.000000348 0.000000099 0.000002296 26 6 0.000000290 -0.000000408 -0.000000673 27 6 0.000000006 0.000000713 -0.000000472 28 6 0.000000084 -0.000000049 -0.000000776 29 6 0.000000013 0.000001010 -0.000000024 30 6 -0.000000024 0.000000658 -0.000000343 31 6 -0.000000439 0.000000918 -0.000000073 32 1 0.000000160 -0.000000617 -0.000000922 33 1 0.000000016 -0.000000637 0.000000629 34 1 0.000000117 -0.000001159 0.000000428 35 1 -0.000000021 0.000000922 -0.000001099 36 1 0.000000007 0.000000656 -0.000001279 37 1 0.000000116 0.000000310 -0.000001817 38 1 -0.000000191 0.000000738 0.000000761 39 1 -0.000000220 0.000001232 0.000000305 40 1 0.000000153 -0.000000859 -0.000000235 41 1 -0.000000228 0.000001425 0.000000275 42 1 0.000000059 -0.000001398 0.000001593 43 1 0.000000339 -0.000001576 -0.000000921 44 1 -0.000000320 0.000000485 0.000002713 45 1 0.000000228 -0.000001056 -0.000000881 46 1 -0.000000113 0.000000955 -0.000000180 47 1 0.000000086 -0.000000417 -0.000000684 48 1 -0.000000268 0.000001582 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000072 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.00D-12 DEPred=-4.75D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.22485970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 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2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 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D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00001 0.00001 -3.13306 D87 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D88 0.00240 0.00000 0.00000 0.00001 0.00001 0.00240 D89 -3.02424 0.00000 0.00000 0.00011 0.00011 -3.02413 D90 0.11825 0.00000 0.00000 0.00010 0.00010 0.11835 D91 0.12371 0.00000 0.00000 0.00011 0.00011 0.12383 D92 -3.01699 0.00000 0.00000 0.00011 0.00011 -3.01688 D93 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 0.00001 0.00001 0.01480 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00001 -0.00001 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.686580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.755994 2.566285 2 9 0 -3.543387 -1.064418 1.751911 3 9 0 -7.013205 -1.085014 -1.384374 4 8 0 -0.862906 0.247623 -1.285216 5 7 0 -2.102889 2.038678 0.692633 6 7 0 1.537953 -1.033550 0.245869 7 7 0 -1.813346 2.731636 -0.432866 8 7 0 -3.461690 3.752080 0.709140 9 7 0 8.616666 1.011273 -1.643888 10 6 0 -1.550186 -0.226176 -0.152424 11 6 0 -0.892473 -1.580413 0.255452 12 6 0 -1.404863 0.801814 0.992794 13 6 0 -3.031915 -0.458066 -0.478804 14 6 0 -0.804397 -2.536387 -0.937995 15 6 0 0.471524 -1.408317 0.874430 16 6 0 -3.957969 -0.864504 0.476851 17 6 0 -3.518054 -0.274831 -1.772120 18 6 0 2.642588 -0.990262 1.071794 19 6 0 -5.295651 -1.082395 0.208387 20 6 0 -4.853711 -0.481107 -2.094481 21 6 0 -3.089175 2.662030 1.353784 22 6 0 2.397836 -1.348044 2.366211 23 6 0 -5.720254 -0.881261 -1.093561 24 6 0 3.937135 -0.570115 0.504537 25 6 0 -2.655631 3.746369 -0.377884 26 6 0 5.120684 -0.636267 1.247349 27 6 0 3.989592 -0.091517 -0.808277 28 6 0 6.324558 -0.230172 0.700004 29 6 0 5.189449 0.316221 -1.365543 30 6 0 6.364509 0.249893 -0.612545 31 6 0 7.610720 0.671203 -1.184043 32 1 0 -1.541906 -2.019574 1.017033 33 1 0 -0.345679 1.026719 1.126265 34 1 0 -1.811807 0.414565 1.925211 35 1 0 -0.142158 -2.124424 -1.698763 36 1 0 -1.790157 -2.697945 -1.378288 37 1 0 -0.409398 -3.502321 -0.615947 38 1 0 -1.040498 1.204243 -1.362687 39 1 0 -2.815915 0.030295 -2.537546 40 1 0 -5.977897 -1.396802 0.987543 41 1 0 -5.224064 -0.337081 -3.102028 42 1 0 -3.493242 2.294125 2.286064 43 1 0 3.083717 -1.388908 3.198426 44 1 0 -2.683400 4.505149 -1.146713 45 1 0 5.108768 -1.015602 2.262733 46 1 0 3.072986 -0.043745 -1.382692 47 1 0 7.237157 -0.285670 1.282016 48 1 0 5.221878 0.687786 -2.383256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628531 4.258001 6.293801 0.000000 5 N 5.099197 3.581384 6.179208 2.942333 0.000000 6 N 2.557396 5.299919 8.705323 3.122458 4.784759 7 N 5.971767 4.709174 6.520024 2.792877 1.353061 8 N 7.173310 4.928763 6.355591 4.797119 2.186860 9 N 9.348710 12.794798 15.771957 9.517042 11.019245 10 C 3.870977 2.881318 5.665676 1.407145 2.479752 11 C 2.835719 3.087553 6.355927 2.390868 3.841101 12 C 3.691341 2.938089 6.376876 2.406278 1.451610 13 C 5.019698 2.367564 4.130835 2.419276 2.910169 14 C 3.908889 4.111491 6.391795 2.806189 5.027549 15 C 1.748212 4.124046 7.824825 3.030992 4.306093 16 C 5.219903 1.355589 3.584307 3.731102 3.452007 17 C 6.257885 3.611494 3.608715 2.749518 3.664700 18 C 2.536378 6.223692 9.963738 4.401856 5.642499 19 C 6.516368 2.335213 2.342410 4.863027 4.491027 20 C 7.393018 4.105111 2.352099 4.136724 4.656645 21 C 5.971995 3.775080 6.077488 4.213070 1.341062 22 C 1.717333 5.979627 10.134287 5.148932 5.875991 23 C 7.477734 3.587340 1.340824 4.990485 4.980147 24 C 3.983455 7.599901 11.123986 5.187707 6.582027 25 C 7.105351 5.335524 6.583596 4.034643 2.089914 26 C 4.708382 8.689305 12.424114 6.557323 7.722892 27 C 4.970608 8.015415 11.062571 4.887660 6.626371 28 C 6.081071 9.958856 13.526688 7.471881 8.727520 29 C 6.287750 9.374813 12.282857 6.053277 7.770531 30 C 6.763469 10.270564 13.466289 7.258651 8.752147 31 C 8.193879 11.663889 14.730363 8.484809 9.987297 32 H 2.772096 2.336300 6.047749 3.301753 4.109666 33 H 3.316557 3.871643 7.430923 2.586456 2.073617 34 H 3.412142 2.283811 6.344811 3.351884 2.059544 35 H 4.371221 4.959751 6.956329 2.513385 5.186006 36 H 4.780924 3.942128 5.466427 3.089470 5.179007 37 H 3.808056 4.622988 7.074187 3.836101 5.939947 38 H 5.232214 4.594780 6.396437 0.976045 2.459532 39 H 6.472755 4.486319 4.493435 2.330195 3.869892 40 H 6.911906 2.573242 2.606735 5.833755 5.187020 41 H 8.350656 5.187911 2.590514 4.760503 5.457602 42 H 5.866578 3.401125 6.105804 4.884760 2.130107 43 H 2.453445 6.790892 11.092441 6.193312 6.702853 44 H 8.044848 6.337324 7.074857 4.632484 3.131080 45 H 4.439774 8.667360 12.658928 7.060069 7.987606 46 H 4.895007 7.392151 10.139797 3.947865 5.952575 47 H 6.782488 10.818844 14.519690 8.513877 9.642948 48 H 7.109289 9.848843 12.403139 6.198712 8.058426 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.936376 2.250004 0.000000 9 N 7.606619 10.640084 12.606960 0.000000 10 C 3.216690 2.982710 4.496962 10.349909 0.000000 11 C 2.491210 4.462686 5.936513 10.037334 1.559778 12 C 3.547763 2.433841 3.607640 10.364700 1.545770 13 C 4.662620 3.414852 4.395594 11.798551 1.534867 14 C 3.024344 5.387504 7.022754 10.091611 2.551548 15 C 1.293372 4.906004 6.490547 8.862262 2.557185 16 C 5.503371 4.284766 4.648989 12.889434 2.569215 17 C 5.496467 3.706545 4.730311 12.203358 2.549175 18 C 1.379943 5.997656 7.738445 6.860808 4.434172 19 C 6.833882 5.204276 5.194835 14.190382 3.858990 20 C 6.829041 4.725093 5.264777 13.560284 3.840554 21 C 6.024542 2.196521 1.320054 12.195809 3.602622 22 C 2.309579 6.497128 7.942996 7.766668 4.815494 23 C 7.382333 5.362227 5.460649 14.471760 4.324852 24 C 2.457184 6.696889 8.571222 5.386513 5.537200 25 C 6.389276 1.319905 1.353287 11.668256 4.129644 26 C 3.741224 7.889656 9.654243 4.826545 6.828473 27 C 2.830050 6.464149 8.520411 4.829514 5.580091 28 C 4.874755 8.733910 10.565465 3.505535 7.920747 29 C 4.213306 7.466141 9.536857 3.508046 6.869391 30 C 5.067518 8.548021 10.515054 2.591443 7.942339 31 C 6.467559 9.675881 11.647927 1.157166 9.262382 32 H 3.324526 4.974926 6.090350 10.929919 2.141021 33 H 2.927094 2.737093 4.160662 9.380705 2.157690 34 H 4.017228 3.305957 3.916625 11.038459 2.189877 35 H 2.791840 5.289299 7.165932 9.303365 2.824367 36 H 4.060100 5.511326 6.982421 11.051281 2.769471 37 H 3.260328 6.392716 7.981145 10.143916 3.499911 38 H 3.774067 1.948022 4.079964 9.663184 1.941808 39 H 5.275920 3.568202 4.980931 11.509338 2.712316 40 H 7.561087 6.033659 5.737577 15.024131 4.719588 41 H 7.577491 5.307961 5.861075 13.982491 4.712733 42 H 6.367790 3.225841 2.147864 12.796097 4.009191 43 H 3.351606 7.358424 8.687270 7.734494 5.835512 44 H 7.101851 2.100456 2.148729 11.838321 4.965705 45 H 4.101071 8.320080 9.929612 5.628078 7.127261 46 H 2.447089 5.699224 7.841303 5.649219 4.787542 47 H 5.840706 9.693120 11.449757 3.485114 8.903850 48 H 4.842169 7.581275 9.713762 3.489397 7.188379 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080927 0.000000 15 C 1.507727 2.901641 3.874055 2.487047 0.000000 16 C 3.155758 3.092113 1.391419 3.839531 4.480425 17 C 3.565006 3.642731 1.393762 3.629647 4.919935 18 C 3.675779 4.427147 5.906570 4.279189 2.219739 19 C 4.431502 4.393606 2.446737 4.857947 5.814650 20 C 4.735194 4.803301 2.435135 4.685999 6.167032 21 C 4.902057 2.535277 3.618930 6.123398 5.429189 22 C 3.916048 4.579157 6.194220 4.752287 2.437154 23 C 5.061237 5.080179 2.790016 5.189344 6.518351 24 C 4.940432 5.536924 7.038975 5.331909 3.584671 25 C 5.646632 3.480458 4.222446 6.573722 6.157775 26 C 6.167117 6.686975 8.335240 6.594905 4.727559 27 C 5.213722 5.756913 7.038783 5.382987 4.116099 28 C 7.355699 7.803503 9.433191 7.669658 5.972977 29 C 6.573783 7.020150 8.305218 6.651794 5.500030 30 C 7.534404 7.952665 9.424005 7.698213 6.299844 31 C 8.913261 9.275581 10.725590 9.009071 7.715558 32 H 1.092992 2.824818 2.626017 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143346 2.580822 34 H 2.759204 1.088562 2.833626 4.233314 3.104938 35 H 2.162840 4.171543 3.551865 1.089514 2.740572 36 H 2.173435 4.244855 2.714423 1.091641 3.442830 37 H 2.164816 4.701551 4.020435 1.092139 2.717002 38 H 3.224065 2.417230 2.740485 3.772058 3.757177 39 H 3.754311 3.879382 2.126868 3.632165 4.951610 40 H 5.141128 5.074108 3.422018 5.636617 6.450423 41 H 5.619718 5.714101 3.420740 5.390125 7.028478 42 H 5.089149 2.874173 3.928343 6.399867 5.605369 43 H 4.950542 5.459984 7.196489 5.791729 3.496411 44 H 6.496734 4.463948 5.020066 7.290915 7.000546 45 H 6.353195 6.880635 8.607996 6.893691 4.856506 46 H 4.557382 5.138972 6.185344 4.630887 3.704627 47 H 8.295847 8.714975 10.420367 8.640646 6.870244 48 H 7.035112 7.438038 8.547807 6.985704 6.129603 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628508 6.822991 0.000000 19 C 1.381645 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736343 4.310495 6.802343 4.494573 4.988329 22 C 6.648289 7.298995 1.365074 7.994781 8.557703 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900639 7.800655 1.474503 9.251729 9.167432 25 C 4.866910 4.342548 7.253162 5.534472 5.064565 26 C 9.114148 9.158364 2.509401 10.477524 10.520478 27 C 8.087818 7.571483 2.481297 9.393146 8.944837 28 C 10.304491 10.148419 3.777945 11.661785 11.525008 29 C 9.405519 8.737005 3.759523 10.694424 10.101097 30 C 10.439455 9.964187 4.269389 11.764704 11.339267 31 C 11.787770 11.184383 5.703648 13.099175 12.550647 32 H 2.731912 3.837794 4.309579 3.952571 4.797547 33 H 4.128813 4.489836 3.605679 5.458304 5.741872 34 H 2.887867 4.129989 4.747999 4.162397 5.119896 35 H 4.569585 3.850072 4.088657 5.592990 5.005579 36 H 3.391527 3.002035 5.344933 4.173252 3.848723 37 H 4.554629 4.627869 4.298085 5.514621 5.573663 38 H 4.021847 2.914375 4.930281 5.079697 4.232792 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669627 4.803021 7.064705 4.355033 5.361153 43 H 7.567517 8.338518 2.208184 8.902141 9.583410 44 H 5.752709 4.892442 7.967902 6.315124 5.520078 45 H 9.242182 9.552531 2.738800 10.605506 10.886781 46 H 7.318871 6.606578 2.665640 8.581632 7.970600 47 H 11.238958 11.180449 4.653033 12.603918 12.555000 48 H 9.739580 8.813997 4.626657 10.975818 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046482 8.836928 0.000000 24 C 7.780554 2.537804 9.793666 0.000000 25 C 2.088642 7.682488 5.596344 7.929393 0.000000 26 C 8.848270 3.028594 11.093503 1.398904 9.073035 27 C 7.897182 3.766952 9.746086 1.398316 7.685935 28 C 9.869682 4.409652 12.195010 2.419412 9.880208 29 C 9.024034 4.948623 10.978596 2.418900 8.618972 30 C 9.952739 5.211611 12.147115 2.795072 9.676949 31 C 11.175496 6.622373 13.421371 4.229349 10.747302 32 H 4.942151 4.218151 4.817567 5.690649 6.035916 33 H 3.201996 3.834558 6.119973 4.612909 3.872317 34 H 2.647508 4.585015 5.105693 6.003187 4.137295 35 H 6.396335 4.855754 5.746902 4.889891 6.521386 36 H 6.154754 5.777784 4.339018 6.393322 6.578681 37 H 7.004304 4.627607 5.941655 5.361499 7.592480 38 H 3.701545 5.678115 5.130485 5.604614 3.168737 39 H 4.705651 7.289022 3.369156 7.430912 4.301051 40 H 4.995294 8.488580 2.159434 9.961153 6.273281 41 H 5.779851 9.434885 2.139224 9.848309 5.540070 42 H 1.080634 6.926515 5.144368 8.160160 3.147575 43 H 7.610349 1.079206 9.807587 2.942072 8.491242 44 H 3.132766 8.509962 6.183746 8.503906 1.080562 45 H 9.030917 2.733200 11.338011 2.159268 9.483414 46 H 7.265105 4.026325 8.837766 2.141366 6.942021 47 H 10.739052 5.071800 13.186834 3.402282 10.811099 48 H 9.323986 5.888740 11.129038 3.401797 8.685137 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808575 6.135686 8.073644 7.512906 8.385548 33 H 5.715008 4.877241 6.800995 6.111593 6.975210 34 H 7.044372 6.433064 8.253317 7.736687 8.562679 35 H 6.212221 4.690099 7.152669 5.873143 7.010989 36 H 7.674907 6.365837 8.732571 7.602648 8.704866 37 H 6.501380 5.569712 7.601635 6.818376 7.743704 38 H 6.939735 5.223808 7.781791 6.292919 7.503841 39 H 8.818126 7.022830 9.700402 8.095752 9.382646 40 H 11.127641 10.211737 12.360990 11.540410 12.554158 41 H 11.225881 9.498056 12.158846 10.577497 11.867481 42 H 9.157830 8.441507 10.260451 9.624732 10.476454 43 H 2.919315 4.307843 4.252979 5.307672 5.288929 44 H 9.647249 8.110037 10.342965 8.920581 10.012852 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790586 0.000000 33 H 8.292659 3.274567 0.000000 34 H 9.925590 2.612023 1.778364 0.000000 35 H 8.257577 3.057096 4.236969 4.729416 0.000000 36 H 9.988261 2.501875 4.715127 4.538865 1.774128 37 H 9.058881 2.479464 4.852996 4.875063 1.772712 38 H 8.669464 4.038252 2.590206 3.468254 3.464100 39 H 10.533634 4.296521 4.529728 4.590435 3.534876 40 H 13.915564 4.479590 6.133072 4.638596 6.465410 41 H 13.016412 5.775443 6.598261 6.122222 5.566823 42 H 11.746211 4.901648 3.585889 2.547584 6.828777 43 H 6.629015 5.152922 4.678661 5.370265 5.910137 44 H 10.984964 6.968272 4.767687 5.189342 7.121370 45 H 4.580976 6.840409 5.934108 7.074862 6.670469 46 H 4.598004 5.564154 4.373560 5.917218 3.842691 47 H 2.671442 8.952575 7.697145 9.098779 8.168252 48 H 2.673004 8.039934 6.590092 8.252895 6.095075 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136774 4.686496 2.431163 0.000000 40 H 4.982700 6.165434 6.055322 4.945805 0.000000 41 H 4.509621 6.275377 4.785731 2.500558 4.291371 42 H 6.422519 7.178479 4.529590 5.371305 4.634934 43 H 6.812822 5.587291 6.673630 8.349921 9.327428 44 H 7.261961 8.341006 3.693474 4.687888 7.088143 45 H 7.980130 6.702293 7.475618 9.324011 11.166269 46 H 5.540302 4.967559 4.298677 6.001527 9.453425 47 H 9.715384 8.509930 8.816681 10.758864 13.264953 48 H 7.851227 7.238208 6.365975 8.066116 11.880352 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479566 7.592992 0.000000 44 H 5.807359 4.162742 9.320932 0.000000 45 H 11.662268 9.216801 2.261794 10.140064 0.000000 46 H 8.478397 7.876596 4.774539 7.340580 4.286961 47 H 13.210016 11.081738 4.705404 11.281318 2.454515 48 H 10.520680 10.016796 6.327683 8.865367 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628845 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8412018185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 766. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 0.000000419 -0.000001398 -0.000000903 2 9 0.000000145 -0.000001119 -0.000000199 3 9 0.000000076 0.000000432 0.000000067 4 8 -0.000000299 0.000000706 0.000000428 5 7 0.000000067 -0.000000607 0.000001124 6 7 0.000000041 -0.000000133 -0.000000709 7 7 -0.000000142 0.000000130 0.000001697 8 7 -0.000000317 -0.000000705 0.000002314 9 7 -0.000000209 0.000001359 -0.000000098 10 6 0.000000027 0.000000107 -0.000000148 11 6 0.000000123 -0.000000243 -0.000000683 12 6 -0.000000002 -0.000000599 0.000000605 13 6 0.000000110 0.000000168 0.000000153 14 6 0.000000078 0.000000516 -0.000001198 15 6 -0.000000052 -0.000000426 -0.000000916 16 6 -0.000000021 -0.000000433 -0.000000202 17 6 -0.000000106 0.000000755 0.000000213 18 6 0.000000244 -0.000000322 -0.000000592 19 6 0.000000159 -0.000000352 -0.000000075 20 6 -0.000000070 0.000000870 0.000000189 21 6 -0.000000133 -0.000000573 0.000001922 22 6 0.000000255 -0.000001259 -0.000000945 23 6 -0.000000289 0.000000248 -0.000000080 24 6 -0.000000006 -0.000000115 -0.000000593 25 6 -0.000000103 0.000000070 0.000002320 26 6 -0.000000018 -0.000000521 -0.000000678 27 6 -0.000000064 0.000000572 -0.000000113 28 6 0.000000203 -0.000000032 -0.000000518 29 6 -0.000000229 0.000001001 -0.000000325 30 6 -0.000000202 0.000000629 -0.000000263 31 6 0.000000171 0.000001040 -0.000000235 32 1 0.000000159 -0.000000669 -0.000000950 33 1 0.000000072 -0.000000661 0.000000636 34 1 0.000000173 -0.000001104 0.000000376 35 1 -0.000000022 0.000000883 -0.000001117 36 1 0.000000045 0.000000636 -0.000001282 37 1 0.000000151 0.000000287 -0.000001830 38 1 -0.000000205 0.000000584 0.000000816 39 1 -0.000000214 0.000001235 0.000000252 40 1 0.000000107 -0.000000820 -0.000000268 41 1 -0.000000224 0.000001414 0.000000293 42 1 0.000000108 -0.000001555 0.000001567 43 1 0.000000289 -0.000001617 -0.000000941 44 1 -0.000000297 0.000000447 0.000002719 45 1 0.000000216 -0.000000934 -0.000000921 46 1 -0.000000142 0.000000861 -0.000000229 47 1 0.000000104 -0.000000293 -0.000000699 48 1 -0.000000179 0.000001537 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000744 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 0.000000069 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= 2.50D-11 DEPred=-6.69D-11 R=-3.74D-01 Trust test=-3.74D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.76474967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62646 0.37354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 -0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 -0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 -0.00000 0.00000 -0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89548 0.00000 -0.00000 0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 -0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 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2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 -0.00000 -0.00000 0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 -0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 -0.00000 0.00000 3.13133 D5 -2.80331 0.00000 -0.00000 0.00000 0.00000 -2.80331 D6 -0.72203 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.273795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756025 2.566275 2 9 0 -3.543388 -1.064400 1.751916 3 9 0 -7.013210 -1.084988 -1.384365 4 8 0 -0.862906 0.247617 -1.285220 5 7 0 -2.102877 2.038674 0.692635 6 7 0 1.537951 -1.033557 0.245866 7 7 0 -1.813334 2.731635 -0.432862 8 7 0 -3.461685 3.752069 0.709142 9 7 0 8.616656 1.011304 -1.643880 10 6 0 -1.550183 -0.226181 -0.152426 11 6 0 -0.892475 -1.580421 0.255446 12 6 0 -1.404851 0.801808 0.992791 13 6 0 -3.031914 -0.458062 -0.478803 14 6 0 -0.804402 -2.536393 -0.938003 15 6 0 0.471523 -1.408331 0.874424 16 6 0 -3.957970 -0.864490 0.476856 17 6 0 -3.518054 -0.274831 -1.772119 18 6 0 2.642586 -0.990274 1.071791 19 6 0 -5.295654 -1.082373 0.208394 20 6 0 -4.853713 -0.481100 -2.094477 21 6 0 -3.089167 2.662020 1.353785 22 6 0 2.397836 -1.348071 2.366204 23 6 0 -5.720257 -0.881243 -1.093554 24 6 0 3.937133 -0.570118 0.504537 25 6 0 -2.655622 3.746365 -0.377880 26 6 0 5.120675 -0.636234 1.247361 27 6 0 3.989594 -0.091547 -0.808287 28 6 0 6.324547 -0.230130 0.700018 29 6 0 5.189449 0.316198 -1.365551 30 6 0 6.364503 0.249906 -0.612541 31 6 0 7.610712 0.671226 -1.184037 32 1 0 -1.541910 -2.019581 1.017026 33 1 0 -0.345666 1.026711 1.126256 34 1 0 -1.811790 0.414560 1.925211 35 1 0 -0.142162 -2.124430 -1.698770 36 1 0 -1.790162 -2.697948 -1.378296 37 1 0 -0.409405 -3.502329 -0.615957 38 1 0 -1.040493 1.204238 -1.362689 39 1 0 -2.815914 0.030287 -2.537547 40 1 0 -5.977901 -1.396770 0.987552 41 1 0 -5.224066 -0.337077 -3.102025 42 1 0 -3.493235 2.294110 2.286063 43 1 0 3.083718 -1.388945 3.198418 44 1 0 -2.683392 4.505145 -1.146707 45 1 0 5.108757 -1.015544 2.262755 46 1 0 3.072991 -0.043803 -1.382710 47 1 0 7.237142 -0.285599 1.282040 48 1 0 5.221881 0.687741 -2.383272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628538 4.258001 6.293799 0.000000 5 N 5.099205 3.581371 6.179204 2.942333 0.000000 6 N 2.557396 5.299920 8.705323 3.122458 4.784750 7 N 5.971777 4.709164 6.520022 2.792879 1.353061 8 N 7.173319 4.928735 6.355566 4.797116 2.186860 9 N 9.348712 12.794791 15.771953 9.517034 11.019218 10 C 3.870981 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355928 2.390868 3.841100 12 C 3.691348 2.938086 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908884 4.111505 6.391800 2.806188 5.027549 15 C 1.748212 4.124050 7.824826 3.030994 4.306091 16 C 5.219907 1.355589 3.584307 3.731101 3.451998 17 C 6.257885 3.611494 3.608715 2.749516 3.664702 18 C 2.536378 6.223692 9.963738 4.401857 5.642491 19 C 6.516371 2.335213 2.342410 4.863025 4.491018 20 C 7.393018 4.105110 2.352099 4.136722 4.656646 21 C 5.972002 3.775054 6.077470 4.213067 1.341063 22 C 1.717333 5.979629 10.134286 5.148937 5.875992 23 C 7.477735 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599899 11.123985 5.187705 6.582013 25 C 7.105361 5.335505 6.583582 4.034642 2.089913 26 C 4.708383 8.689298 12.424111 6.557317 7.722860 27 C 4.970609 8.015416 11.062571 4.887662 6.626372 28 C 6.081071 9.958848 13.526685 7.471873 8.727485 29 C 6.287751 9.374812 12.282856 6.053276 7.770525 30 C 6.763469 10.270559 13.466286 7.258646 8.752125 31 C 8.193880 11.663883 14.730360 8.484802 9.987273 32 H 2.772096 2.336311 6.047749 3.301753 4.109665 33 H 3.316571 3.871644 7.430924 2.586453 2.073617 34 H 3.412143 2.283810 6.344817 3.351883 2.059544 35 H 4.371218 4.959762 6.956335 2.513384 5.186005 36 H 4.780920 3.942145 5.466434 3.089469 5.179008 37 H 3.808048 4.623005 7.074194 3.836100 5.939946 38 H 5.232221 4.594777 6.396434 0.976045 2.459532 39 H 6.472754 4.486319 4.493435 2.330192 3.869898 40 H 6.911910 2.573242 2.606734 5.833754 5.187009 41 H 8.350654 5.187911 2.590514 4.760500 5.457605 42 H 5.866583 3.401090 6.105781 4.884754 2.130107 43 H 2.453444 6.790894 11.092441 6.193318 6.702857 44 H 8.044859 6.337306 7.074842 4.632484 3.131079 45 H 4.439775 8.667351 12.658925 7.060061 7.987564 46 H 4.895007 7.392157 10.139799 3.947875 5.952594 47 H 6.782489 10.818833 14.519686 8.513866 9.642904 48 H 7.109290 9.848844 12.403138 6.198714 8.058430 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936368 2.250005 0.000000 9 N 7.606619 10.640056 12.606936 0.000000 10 C 3.216686 2.982711 4.496956 10.349900 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547753 2.433840 3.607640 10.364677 1.545770 13 C 4.662618 3.414852 4.395580 11.798543 1.534867 14 C 3.024348 5.387506 7.022748 10.091618 2.551549 15 C 1.293372 4.906005 6.490545 8.862262 2.557185 16 C 5.503371 4.284760 4.648965 12.889428 2.569216 17 C 5.496464 3.706551 4.730302 12.203351 2.549174 18 C 1.379944 5.997650 7.738441 6.860809 4.434170 19 C 6.833883 5.204269 5.194807 14.190376 3.858991 20 C 6.829040 4.725096 5.264764 13.560278 3.840554 21 C 6.024533 2.196521 1.320054 12.195784 3.602617 22 C 2.309579 6.497131 7.943001 7.766670 4.815495 23 C 7.382333 5.362225 5.460627 14.471755 4.324852 24 C 2.457185 6.696876 8.571212 5.386514 5.537195 25 C 6.389270 1.319905 1.353287 11.668229 4.129642 26 C 3.741226 7.889624 9.654211 4.826546 6.828463 27 C 2.830048 6.464152 8.520418 4.829514 5.580090 28 C 4.874756 8.733875 10.565431 3.505536 7.920736 29 C 4.213304 7.466137 9.536859 3.508047 6.869387 30 C 5.067518 8.547998 10.515035 2.591444 7.942331 31 C 6.467559 9.675856 11.647905 1.157166 9.262373 32 H 3.324527 4.974927 6.090343 10.929920 2.141022 33 H 2.927081 2.737090 4.160665 9.380677 2.157690 34 H 4.017214 3.305957 3.916625 11.038433 2.189877 35 H 2.791844 5.289301 7.165927 9.303372 2.824368 36 H 4.060103 5.511329 6.982414 11.051287 2.769473 37 H 3.260333 6.392718 7.981139 10.143929 3.499911 38 H 3.774063 1.948025 4.079963 9.663169 1.941808 39 H 5.275916 3.568213 4.980931 11.509331 2.712315 40 H 7.561089 6.033650 5.737543 15.024126 4.719589 41 H 7.577488 5.307967 5.861066 13.982485 4.712732 42 H 6.367778 3.225841 2.147864 12.796073 4.009182 43 H 3.351606 7.358430 8.687279 7.734498 5.835514 44 H 7.101847 2.100456 2.148729 11.838294 4.965703 45 H 4.101075 8.320038 9.929568 5.628078 7.127249 46 H 2.447084 5.699249 7.841332 5.649219 4.787547 47 H 5.840708 9.693075 11.449711 3.485115 8.903837 48 H 4.842166 7.581282 9.713776 3.489397 7.188378 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155762 3.092112 1.391419 3.839541 4.480427 17 C 3.565003 3.642734 1.393762 3.629644 4.919932 18 C 3.675779 4.427138 5.906568 4.279192 2.219739 19 C 4.431507 4.393605 2.446737 4.857957 5.814652 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902052 2.535276 3.618918 6.123393 5.429186 22 C 3.916048 4.579156 6.194220 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189350 6.518351 24 C 4.940432 5.536909 7.038972 5.331914 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157775 26 C 6.167120 6.686947 8.335232 6.594919 4.727561 27 C 5.213719 5.756909 7.038783 5.382981 4.116098 28 C 7.355702 7.803474 9.433183 7.669672 5.972979 29 C 6.573781 7.020141 8.305216 6.651790 5.500029 30 C 7.534404 7.952644 9.423999 7.698220 6.299844 31 C 8.913261 9.275559 10.725583 9.009078 7.715558 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833629 4.233314 3.104931 35 H 2.162840 4.171541 3.551869 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772057 3.757178 39 H 3.754305 3.879386 2.126868 3.632157 4.951607 40 H 5.141134 5.074107 3.422019 5.636630 6.450426 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089140 2.874171 3.928326 6.399858 5.605363 43 H 4.950542 5.459985 7.196489 5.791726 3.496411 44 H 6.496733 4.463948 5.020059 7.290914 7.000548 45 H 6.353201 6.880601 8.607988 6.893713 4.856510 46 H 4.557376 5.138982 6.185348 4.630869 3.704623 47 H 8.295851 8.714939 10.420356 8.640665 6.870247 48 H 7.035108 7.438037 8.547807 6.985694 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822988 0.000000 19 C 1.381645 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736321 4.310489 6.802336 4.494550 4.988320 22 C 6.648289 7.298994 1.365074 7.994781 8.557702 23 C 2.360535 2.382831 8.639315 1.384127 1.383062 24 C 7.900637 7.800651 1.474503 9.251727 9.167429 25 C 4.866894 4.342546 7.253158 5.534455 5.064560 26 C 9.114142 9.158358 2.509401 10.477520 10.520474 27 C 8.087818 7.571482 2.481297 9.393146 8.944836 28 C 10.304483 10.148412 3.777946 11.661779 11.525003 29 C 9.405517 8.737003 3.759523 10.694423 10.101094 30 C 10.439450 9.964181 4.269390 11.764700 11.339262 31 C 11.787764 11.184377 5.703649 13.099170 12.550643 32 H 2.731916 3.837790 4.309580 3.952574 4.797543 33 H 4.128813 4.489837 3.605669 5.458304 5.741872 34 H 2.887869 4.129993 4.747984 4.162401 5.119902 35 H 4.569594 3.850071 4.088660 5.592999 5.005580 36 H 3.391541 3.002033 5.344935 4.173265 3.848723 37 H 4.554640 4.627866 4.298088 5.514632 5.573662 38 H 4.021844 2.914376 4.930279 5.079693 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630477 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669599 4.803011 7.064696 4.355004 5.361140 43 H 7.567518 8.338518 2.208184 8.902141 9.583409 44 H 5.752694 4.892441 7.967899 6.315106 5.520073 45 H 9.242175 9.552525 2.738801 10.605501 10.886777 46 H 7.318875 6.606579 2.665639 8.581635 7.970601 47 H 11.238949 11.180440 4.653033 12.603910 12.554993 48 H 9.739580 8.813995 4.626657 10.975818 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046466 8.836927 0.000000 24 C 7.780542 2.537804 9.793665 0.000000 25 C 2.088642 7.682493 5.596332 7.929382 0.000000 26 C 8.848238 3.028593 11.093500 1.398904 9.073003 27 C 7.897186 3.766954 9.746086 1.398316 7.685942 28 C 9.869649 4.409652 12.195006 2.419412 9.880173 29 C 9.024032 4.948625 10.978594 2.418901 8.618972 30 C 9.952719 5.211613 12.147111 2.795073 9.676929 31 C 11.175474 6.622375 13.421367 4.229350 10.747278 32 H 4.942145 4.218151 4.817567 5.690650 6.035913 33 H 3.202000 3.834561 6.119973 4.612891 3.872317 34 H 2.647508 4.585007 5.105699 6.003167 4.137294 35 H 6.396330 4.855753 5.746908 4.889896 6.521385 36 H 6.154749 5.777783 4.339026 6.393326 6.578679 37 H 7.004299 4.627604 5.941661 5.361507 7.592478 38 H 3.701543 5.678119 5.130483 5.604608 3.168737 39 H 4.705651 7.289021 3.369156 7.430908 4.301057 40 H 4.995266 8.488582 2.159434 9.961152 6.273259 41 H 5.779845 9.434883 2.139224 9.848307 5.540069 42 H 1.080634 6.926515 5.144347 8.160147 3.147575 43 H 7.610355 1.079206 9.807587 2.942073 8.491251 44 H 3.132766 8.509968 6.183733 8.503897 1.080562 45 H 9.030873 2.733198 11.338007 2.159268 9.483370 46 H 7.265128 4.026327 8.837768 2.141366 6.942051 47 H 10.739007 5.071799 13.186828 3.402283 10.811052 48 H 9.323996 5.888742 11.129037 3.401798 8.685150 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808579 6.135684 8.073647 7.512904 8.385549 33 H 5.714975 4.877236 6.800961 6.111581 6.975185 34 H 7.044340 6.433056 8.253284 7.736674 8.562655 35 H 6.212236 4.690093 7.152684 5.873139 7.010995 36 H 7.674921 6.365831 8.732584 7.602644 8.704871 37 H 6.501403 5.569705 7.601657 6.818372 7.743714 38 H 6.939719 5.223810 7.781773 6.292917 7.503829 39 H 8.818119 7.022828 9.700396 8.095749 9.382640 40 H 11.127637 10.211738 12.360986 11.540410 12.554154 41 H 11.225877 9.498054 12.158842 10.577494 11.867477 42 H 9.157798 8.441509 10.260417 9.624729 10.476434 43 H 2.919313 4.307846 4.252979 5.307677 5.288931 44 H 9.647218 8.110047 10.342930 8.920583 10.012832 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292633 3.274573 0.000000 34 H 9.925565 2.612025 1.778364 0.000000 35 H 8.257584 3.057096 4.236965 4.729415 0.000000 36 H 9.988268 2.501875 4.715128 4.538869 1.774128 37 H 9.058893 2.479464 4.852996 4.875062 1.772712 38 H 8.669450 4.038252 2.590202 3.468253 3.464099 39 H 10.533628 4.296515 4.529728 4.590440 3.534869 40 H 13.915560 4.479596 6.133072 4.638599 6.465421 41 H 13.016407 5.775437 6.598262 6.122229 5.566821 42 H 11.746190 4.901638 3.585895 2.547583 6.828768 43 H 6.629019 5.152922 4.678667 5.370259 5.910135 44 H 10.984940 6.968270 4.767686 5.189341 7.121369 45 H 4.580976 6.840417 5.934068 7.074822 6.670492 46 H 4.598004 5.564148 4.373572 5.917223 3.842670 47 H 2.671442 8.952580 7.697104 9.098740 8.168271 48 H 2.673004 8.039931 6.590088 8.252889 6.095064 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136765 4.686487 2.431167 0.000000 40 H 4.982716 6.165449 6.055318 4.945805 0.000000 41 H 4.509617 6.275373 4.785731 2.500557 4.291370 42 H 6.422509 7.178469 4.529586 5.371300 4.634899 43 H 6.812819 5.587286 6.673636 8.349920 9.327429 44 H 7.261959 8.341004 3.693475 4.687895 7.088121 45 H 7.980152 6.702328 7.475597 9.324005 11.166265 46 H 5.540285 4.967534 4.298693 6.001528 9.453429 47 H 9.715402 8.509961 8.816658 10.758855 13.264946 48 H 7.851217 7.238195 6.365979 8.066114 11.880352 41 42 43 44 45 41 H 0.000000 42 H 6.241026 0.000000 43 H 10.479565 7.592996 0.000000 44 H 5.807358 4.162743 9.320943 0.000000 45 H 11.662264 9.216757 2.261786 10.140021 0.000000 46 H 8.478397 7.876615 4.774543 7.340612 4.286961 47 H 13.210010 11.081694 4.705402 11.281270 2.454515 48 H 10.520678 10.016803 6.327688 8.865383 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419187709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000306 -0.000001388 -0.000000959 2 9 0.000000203 -0.000001142 -0.000000247 3 9 -0.000000040 0.000000397 0.000000016 4 8 -0.000000035 0.000000627 0.000000263 5 7 -0.000000001 -0.000000581 0.000001483 6 7 0.000000028 -0.000000043 -0.000000665 7 7 -0.000000114 0.000000232 0.000001546 8 7 0.000000061 -0.000000701 0.000002368 9 7 -0.000000137 0.000001342 -0.000000095 10 6 -0.000000005 -0.000000025 -0.000000031 11 6 0.000000089 -0.000000198 -0.000000761 12 6 0.000000062 -0.000000728 0.000000663 13 6 -0.000000046 0.000000098 0.000000070 14 6 0.000000037 0.000000476 -0.000001266 15 6 0.000000172 -0.000000441 -0.000000727 16 6 0.000000027 -0.000000470 -0.000000142 17 6 -0.000000104 0.000000762 0.000000180 18 6 0.000000093 -0.000000511 -0.000000700 19 6 0.000000136 -0.000000383 -0.000000082 20 6 -0.000000136 0.000000893 0.000000157 21 6 -0.000000239 -0.000000718 0.000001688 22 6 0.000000223 -0.000001157 -0.000000839 23 6 -0.000000103 0.000000298 0.000000024 24 6 0.000000138 -0.000000093 -0.000000514 25 6 -0.000000418 0.000000159 0.000002349 26 6 0.000000191 -0.000000399 -0.000000705 27 6 -0.000000052 0.000000635 -0.000000393 28 6 0.000000019 -0.000000056 -0.000000653 29 6 -0.000000029 0.000001005 -0.000000144 30 6 0.000000007 0.000000660 -0.000000305 31 6 -0.000000335 0.000000932 -0.000000096 32 1 0.000000162 -0.000000628 -0.000000923 33 1 0.000000050 -0.000000631 0.000000620 34 1 0.000000130 -0.000001132 0.000000426 35 1 -0.000000029 0.000000912 -0.000001093 36 1 0.000000022 0.000000655 -0.000001274 37 1 0.000000122 0.000000309 -0.000001818 38 1 -0.000000213 0.000000678 0.000000780 39 1 -0.000000206 0.000001231 0.000000281 40 1 0.000000137 -0.000000842 -0.000000247 41 1 -0.000000234 0.000001420 0.000000262 42 1 0.000000112 -0.000001431 0.000001535 43 1 0.000000310 -0.000001596 -0.000000950 44 1 -0.000000298 0.000000458 0.000002723 45 1 0.000000224 -0.000000995 -0.000000930 46 1 -0.000000134 0.000000916 -0.000000212 47 1 0.000000092 -0.000000367 -0.000000685 48 1 -0.000000247 0.000001564 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002723 RMS 0.000000742 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 0.000000033 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.82D-11 DEPred=-2.27D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.11992441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 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1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 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0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.864801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756022 2.566277 2 9 0 -3.543387 -1.064397 1.751918 3 9 0 -7.013210 -1.084991 -1.384361 4 8 0 -0.862905 0.247614 -1.285223 5 7 0 -2.102876 2.038675 0.692630 6 7 0 1.537951 -1.033556 0.245867 7 7 0 -1.813334 2.731634 -0.432870 8 7 0 -3.461682 3.752072 0.709136 9 7 0 8.616655 1.011308 -1.643877 10 6 0 -1.550183 -0.226181 -0.152428 11 6 0 -0.892476 -1.580421 0.255448 12 6 0 -1.404850 0.801810 0.992788 13 6 0 -3.031914 -0.458063 -0.478803 14 6 0 -0.804402 -2.536395 -0.938000 15 6 0 0.471522 -1.408330 0.874426 16 6 0 -3.957969 -0.864489 0.476857 17 6 0 -3.518055 -0.274835 -1.772119 18 6 0 2.642586 -0.990274 1.071792 19 6 0 -5.295654 -1.082373 0.208396 20 6 0 -4.853714 -0.481105 -2.094476 21 6 0 -3.089164 2.662023 1.353780 22 6 0 2.397835 -1.348068 2.366206 23 6 0 -5.720258 -0.881246 -1.093552 24 6 0 3.937132 -0.570118 0.504538 25 6 0 -2.655622 3.746364 -0.377888 26 6 0 5.120678 -0.636253 1.247356 27 6 0 3.989590 -0.091527 -0.808279 28 6 0 6.324550 -0.230149 0.700012 29 6 0 5.189445 0.316219 -1.365543 30 6 0 6.364502 0.249908 -0.612539 31 6 0 7.610711 0.671228 -1.184034 32 1 0 -1.541910 -2.019580 1.017028 33 1 0 -0.345665 1.026712 1.126251 34 1 0 -1.811788 0.414563 1.925208 35 1 0 -0.142161 -2.124434 -1.698767 36 1 0 -1.790162 -2.697950 -1.378293 37 1 0 -0.409406 -3.502331 -0.615952 38 1 0 -1.040494 1.204235 -1.362694 39 1 0 -2.815915 0.030281 -2.537548 40 1 0 -5.977900 -1.396769 0.987556 41 1 0 -5.224068 -0.337084 -3.102024 42 1 0 -3.493230 2.294116 2.286060 43 1 0 3.083717 -1.388940 3.198420 44 1 0 -2.683393 4.505143 -1.146716 45 1 0 5.108762 -1.015580 2.262742 46 1 0 3.072985 -0.043768 -1.382697 47 1 0 7.237147 -0.285633 1.282029 48 1 0 5.221875 0.687778 -2.383258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729060 4.677216 0.000000 4 O 4.628539 4.258001 6.293800 0.000000 5 N 5.099206 3.581371 6.179204 2.942334 0.000000 6 N 2.557396 5.299918 8.705323 3.122458 4.784749 7 N 5.971779 4.709164 6.520021 2.792880 1.353061 8 N 7.173319 4.928736 6.355569 4.797117 2.186860 9 N 9.348711 12.794788 15.771954 9.517034 11.019215 10 C 3.870982 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355928 2.390868 3.841100 12 C 3.691349 2.938085 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908884 4.111505 6.391800 2.806188 5.027549 15 C 1.748212 4.124048 7.824825 3.030995 4.306091 16 C 5.219906 1.355589 3.584306 3.731102 3.451998 17 C 6.257885 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223690 9.963737 4.401858 5.642490 19 C 6.516369 2.335213 2.342410 4.863026 4.491019 20 C 7.393018 4.105110 2.352099 4.136723 4.656646 21 C 5.972002 3.775055 6.077473 4.213068 1.341063 22 C 1.717333 5.979627 10.134285 5.148938 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599897 11.123985 5.187705 6.582011 25 C 7.105362 5.335505 6.583582 4.034643 2.089913 26 C 4.708383 8.689298 12.424111 6.557320 7.722868 27 C 4.970608 8.015411 11.062570 4.887658 6.626358 28 C 6.081071 9.958848 13.526685 7.471876 8.727492 29 C 6.287750 9.374807 12.282856 6.053272 7.770513 30 C 6.763469 10.270556 13.466286 7.258645 8.752122 31 C 8.193879 11.663880 14.730360 8.484802 9.987269 32 H 2.772096 2.336310 6.047748 3.301753 4.109665 33 H 3.316572 3.871643 7.430924 2.586453 2.073617 34 H 3.412143 2.283809 6.344817 3.351883 2.059544 35 H 4.371218 4.959762 6.956336 2.513385 5.186006 36 H 4.780920 3.942145 5.466434 3.089468 5.179008 37 H 3.808047 4.623003 7.074193 3.836100 5.939946 38 H 5.232223 4.594776 6.396434 0.976045 2.459532 39 H 6.472755 4.486319 4.493435 2.330193 3.869899 40 H 6.911908 2.573242 2.606734 5.833754 5.187009 41 H 8.350654 5.187911 2.590514 4.760501 5.457606 42 H 5.866582 3.401093 6.105785 4.884756 2.130107 43 H 2.453445 6.790891 11.092440 6.193318 6.702856 44 H 8.044861 6.337306 7.074843 4.632485 3.131080 45 H 4.439775 8.667353 12.658926 7.060066 7.987581 46 H 4.895007 7.392149 10.139797 3.947865 5.952570 47 H 6.782488 10.818835 14.519687 8.513870 9.642916 48 H 7.109290 9.848837 12.403137 6.198707 8.058410 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606619 10.640054 12.606930 0.000000 10 C 3.216685 2.982711 4.496957 10.349898 0.000000 11 C 2.491210 4.462687 5.936509 10.037333 1.559778 12 C 3.547751 2.433841 3.607640 10.364674 1.545770 13 C 4.662618 3.414852 4.395581 11.798543 1.534867 14 C 3.024348 5.387506 7.022749 10.091619 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503370 4.284759 4.648967 12.889426 2.569216 17 C 5.496464 3.706551 4.730305 12.203352 2.549174 18 C 1.379943 5.997651 7.738439 6.860808 4.434169 19 C 6.833882 5.204269 5.194809 14.190375 3.858991 20 C 6.829040 4.725096 5.264767 13.560279 3.840554 21 C 6.024532 2.196521 1.320053 12.195779 3.602618 22 C 2.309579 6.497133 7.943000 7.766669 4.815495 23 C 7.382332 5.362224 5.460629 14.471755 4.324852 24 C 2.457185 6.696877 8.571210 5.386513 5.537194 25 C 6.389269 1.319905 1.353287 11.668226 4.129642 26 C 3.741225 7.889635 9.654221 4.826545 6.828465 27 C 2.830049 6.464139 8.520402 4.829514 5.580085 28 C 4.874756 8.733884 10.565439 3.505535 7.920738 29 C 4.213305 7.466125 9.536843 3.508046 6.869383 30 C 5.067518 8.547997 10.515031 2.591443 7.942330 31 C 6.467559 9.675854 11.647900 1.157166 9.262372 32 H 3.324527 4.974927 6.090343 10.929920 2.141021 33 H 2.927079 2.737091 4.160665 9.380673 2.157690 34 H 4.017212 3.305957 3.916625 11.038429 2.189877 35 H 2.791844 5.289301 7.165929 9.303373 2.824368 36 H 4.060103 5.511329 6.982415 11.051289 2.769472 37 H 3.260334 6.392718 7.981140 10.143932 3.499911 38 H 3.774064 1.948025 4.079964 9.663168 1.941808 39 H 5.275917 3.568213 4.980933 11.509332 2.712315 40 H 7.561087 6.033649 5.737546 15.024124 4.719589 41 H 7.577489 5.307967 5.861069 13.982488 4.712732 42 H 6.367776 3.225841 2.147864 12.796067 4.009184 43 H 3.351606 7.358431 8.687277 7.734496 5.835513 44 H 7.101847 2.100456 2.148729 11.838292 4.965703 45 H 4.101073 8.320057 9.929588 5.628078 7.127254 46 H 2.447086 5.699223 7.841304 5.649219 4.787538 47 H 5.840707 9.693090 11.449726 3.485114 8.903840 48 H 4.842167 7.581261 9.713750 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155762 3.092112 1.391419 3.839541 4.480426 17 C 3.565003 3.642734 1.393762 3.629644 4.919933 18 C 3.675779 4.427137 5.906567 4.279191 2.219739 19 C 4.431506 4.393605 2.446737 4.857957 5.814651 20 C 4.735192 4.803304 2.435136 4.685998 6.167031 21 C 4.902052 2.535276 3.618920 6.123394 5.429185 22 C 3.916048 4.579155 6.194220 4.752286 2.437154 23 C 5.061237 5.080180 2.790016 5.189350 6.518350 24 C 4.940432 5.536908 7.038971 5.331914 3.584671 25 C 5.646631 3.480457 4.222439 6.573721 6.157775 26 C 6.167118 6.686953 8.335234 6.594914 4.727560 27 C 5.213721 5.756898 7.038780 5.382988 4.116098 28 C 7.355700 7.803478 9.433184 7.669668 5.972978 29 C 6.573782 7.020131 8.305213 6.651797 5.500029 30 C 7.534403 7.952642 9.423999 7.698221 6.299844 31 C 8.913260 9.275556 10.725582 9.009079 7.715558 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802578 1.090994 3.463624 4.143345 2.580822 34 H 2.759203 1.088562 2.833629 4.233313 3.104930 35 H 2.162840 4.171541 3.551869 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772057 3.757179 39 H 3.754305 3.879386 2.126868 3.632157 4.951608 40 H 5.141133 5.074107 3.422018 5.636630 6.450425 41 H 5.619714 5.714104 3.420740 5.390122 7.028475 42 H 5.089140 2.874172 3.928329 6.399859 5.605362 43 H 4.950542 5.459984 7.196488 5.791727 3.496411 44 H 6.496733 4.463948 5.020059 7.290914 7.000548 45 H 6.353198 6.880613 8.607991 6.893703 4.856508 46 H 4.557379 5.138963 6.185342 4.630883 3.704625 47 H 8.295849 8.714948 10.420359 8.640658 6.870245 48 H 7.035110 7.438022 8.547802 6.985705 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822989 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736323 4.310491 6.802334 4.494552 4.988322 22 C 6.648288 7.298994 1.365074 7.994780 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900636 7.800652 1.474503 9.251726 9.167430 25 C 4.866895 4.342547 7.253159 5.534455 5.064560 26 C 9.114143 9.158360 2.509401 10.477520 10.520475 27 C 8.087814 7.571480 2.481297 9.393144 8.944836 28 C 10.304484 10.148414 3.777945 11.661779 11.525004 29 C 9.405514 8.737002 3.759523 10.694421 10.101094 30 C 10.439449 9.964182 4.269389 11.764699 11.339263 31 C 11.787763 11.184378 5.703649 13.099169 12.550644 32 H 2.731915 3.837789 4.309580 3.952573 4.797542 33 H 4.128813 4.489837 3.605668 5.458304 5.741873 34 H 2.887869 4.129994 4.747982 4.162400 5.119902 35 H 4.569594 3.850072 4.088659 5.593000 5.005581 36 H 3.391541 3.002032 5.344935 4.173265 3.848723 37 H 4.554639 4.627866 4.298089 5.514631 5.573662 38 H 4.021844 2.914376 4.930280 5.079693 4.232791 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669603 4.803014 7.064694 4.355008 5.361143 43 H 7.567516 8.338518 2.208184 8.902139 9.583409 44 H 5.752694 4.892442 7.967900 6.315106 5.520073 45 H 9.242177 9.552527 2.738801 10.605502 10.886778 46 H 7.318869 6.606576 2.665640 8.581631 7.970599 47 H 11.238951 11.180443 4.653033 12.603911 12.554996 48 H 9.739575 8.813993 4.626657 10.975814 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046468 8.836927 0.000000 24 C 7.780539 2.537804 9.793664 0.000000 25 C 2.088642 7.682494 5.596332 7.929382 0.000000 26 C 8.848247 3.028594 11.093500 1.398904 9.073015 27 C 7.897170 3.766953 9.746085 1.398316 7.685928 28 C 9.869655 4.409652 12.195007 2.419412 9.880183 29 C 9.024017 4.948624 10.978593 2.418901 8.618958 30 C 9.952715 5.211612 12.147111 2.795072 9.676927 31 C 11.175469 6.622374 13.421367 4.229349 10.747275 32 H 4.942146 4.218151 4.817566 5.690649 6.035913 33 H 3.202000 3.834561 6.119973 4.612889 3.872317 34 H 2.647508 4.585006 5.105699 6.003165 4.137294 35 H 6.396331 4.855753 5.746909 4.889896 6.521386 36 H 6.154750 5.777783 4.339026 6.393326 6.578679 37 H 7.004299 4.627604 5.941660 5.361508 7.592479 38 H 3.701544 5.678120 5.130483 5.604609 3.168738 39 H 4.705653 7.289022 3.369156 7.430909 4.301058 40 H 4.995269 8.488580 2.159434 9.961150 6.273259 41 H 5.779848 9.434883 2.139224 9.848308 5.540070 42 H 1.080634 6.926513 5.144351 8.160143 3.147575 43 H 7.610353 1.079206 9.807586 2.942072 8.491251 44 H 3.132766 8.509969 6.183733 8.503897 1.080562 45 H 9.030891 2.733199 11.338008 2.159268 9.483391 46 H 7.265102 4.026326 8.837765 2.141366 6.942023 47 H 10.739020 5.071800 13.186830 3.402282 10.811069 48 H 9.323973 5.888741 11.129036 3.401798 8.685126 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808577 6.135685 8.073646 7.512905 8.385549 33 H 5.714982 4.877222 6.800966 6.111569 6.975182 34 H 7.044345 6.433045 8.253288 7.736665 8.562652 35 H 6.212230 4.690101 7.152679 5.873147 7.010996 36 H 7.674916 6.365838 8.732580 7.602650 8.704872 37 H 6.501396 5.569716 7.601651 6.818383 7.743717 38 H 6.939726 5.223803 7.781779 6.292910 7.503829 39 H 8.818122 7.022828 9.700398 8.095749 9.382642 40 H 11.127637 10.211735 12.360985 11.540407 12.554153 41 H 11.225879 9.498055 12.158844 10.577496 11.867479 42 H 9.157805 8.441494 10.260422 9.624714 10.476429 43 H 2.919315 4.307844 4.252979 5.307675 5.288930 44 H 9.647231 8.110032 10.342941 8.920569 10.012831 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292629 3.274573 0.000000 34 H 9.925561 2.612025 1.778364 0.000000 35 H 8.257585 3.057096 4.236964 4.729414 0.000000 36 H 9.988269 2.501875 4.715127 4.538868 1.774128 37 H 9.058896 2.479464 4.852995 4.875062 1.772712 38 H 8.669450 4.038252 2.590203 3.468253 3.464099 39 H 10.533629 4.296514 4.529728 4.590440 3.534871 40 H 13.915558 4.479594 6.133072 4.638599 6.465422 41 H 13.016409 5.775436 6.598262 6.122229 5.566823 42 H 11.746183 4.901638 3.585894 2.547583 6.828770 43 H 6.629017 5.152922 4.678666 5.370258 5.910134 44 H 10.984938 6.968270 4.767687 5.189341 7.121370 45 H 4.580976 6.840414 5.934083 7.074833 6.670481 46 H 4.598004 5.564151 4.373548 5.917206 3.842686 47 H 2.671442 8.952578 7.697114 9.098747 8.168264 48 H 2.673004 8.039933 6.590070 8.252875 6.095076 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136764 4.686487 2.431166 0.000000 40 H 4.982716 6.165448 6.055318 4.945805 0.000000 41 H 4.509617 6.275373 4.785731 2.500557 4.291370 42 H 6.422511 7.178470 4.529587 5.371303 4.634903 43 H 6.812820 5.587286 6.673637 8.349921 9.327427 44 H 7.261959 8.341005 3.693475 4.687896 7.088121 45 H 7.980142 6.702312 7.475608 9.324008 11.166265 46 H 5.540298 4.967555 4.298677 6.001526 9.453424 47 H 9.715395 8.509951 8.816667 10.758859 13.264947 48 H 7.851227 7.238212 6.365967 8.066113 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592993 0.000000 44 H 5.807359 4.162743 9.320943 0.000000 45 H 11.662266 9.216773 2.261791 10.140043 0.000000 46 H 8.478396 7.876590 4.774541 7.340584 4.286961 47 H 13.210013 11.081705 4.705403 11.281288 2.454515 48 H 10.520678 10.016781 6.327685 8.865358 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419904504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2271 2111. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000319 -0.000001387 -0.000000945 2 9 0.000000182 -0.000001140 -0.000000224 3 9 -0.000000004 0.000000410 0.000000031 4 8 -0.000000168 0.000000681 0.000000311 5 7 0.000000098 -0.000000481 0.000001171 6 7 0.000000020 -0.000000073 -0.000000626 7 7 -0.000000288 0.000000059 0.000001854 8 7 -0.000000302 -0.000000447 0.000002323 9 7 -0.000000231 0.000001316 -0.000000065 10 6 -0.000000004 0.000000036 0.000000043 11 6 0.000000101 -0.000000216 -0.000000743 12 6 -0.000000018 -0.000000536 0.000000612 13 6 0.000000050 0.000000100 0.000000067 14 6 0.000000055 0.000000475 -0.000001232 15 6 0.000000102 -0.000000449 -0.000000826 16 6 0.000000101 -0.000000456 -0.000000143 17 6 -0.000000155 0.000000768 0.000000167 18 6 0.000000211 -0.000000405 -0.000000653 19 6 0.000000039 -0.000000376 -0.000000139 20 6 -0.000000137 0.000000879 0.000000191 21 6 0.000000044 -0.000000975 0.000001773 22 6 0.000000257 -0.000001211 -0.000000914 23 6 -0.000000100 0.000000294 -0.000000036 24 6 -0.000000023 -0.000000095 -0.000000632 25 6 -0.000000060 0.000000029 0.000002236 26 6 0.000000028 -0.000000463 -0.000000659 27 6 -0.000000068 0.000000592 -0.000000246 28 6 0.000000159 -0.000000062 -0.000000510 29 6 -0.000000239 0.000000983 -0.000000251 30 6 -0.000000125 0.000000634 -0.000000310 31 6 0.000000092 0.000001075 -0.000000261 32 1 0.000000169 -0.000000642 -0.000000937 33 1 0.000000012 -0.000000660 0.000000624 34 1 0.000000148 -0.000001123 0.000000414 35 1 -0.000000028 0.000000902 -0.000001103 36 1 0.000000026 0.000000651 -0.000001278 37 1 0.000000128 0.000000305 -0.000001832 38 1 -0.000000181 0.000000643 0.000000765 39 1 -0.000000207 0.000001228 0.000000281 40 1 0.000000132 -0.000000835 -0.000000233 41 1 -0.000000219 0.000001412 0.000000298 42 1 0.000000040 -0.000001468 0.000001632 43 1 0.000000313 -0.000001608 -0.000000949 44 1 -0.000000332 0.000000503 0.000002703 45 1 0.000000229 -0.000000963 -0.000000881 46 1 -0.000000093 0.000000874 -0.000000214 47 1 0.000000128 -0.000000316 -0.000000664 48 1 -0.000000204 0.000001535 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-2.86D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.34372497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 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2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39997 D8 3.11147 0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 -0.00000 0.00000 -0.00000 -0.00000 1.09960 D12 -3.12181 -0.00000 0.00000 -0.00000 -0.00000 -3.12182 D13 2.11495 -0.00000 0.00000 -0.00001 -0.00001 2.11495 D14 -2.08091 -0.00000 0.00000 -0.00001 -0.00001 -2.08092 D15 -0.01915 -0.00000 0.00000 -0.00001 -0.00001 -0.01916 D16 -0.00586 0.00000 0.00000 0.00000 0.00000 -0.00586 D17 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D18 -3.11187 0.00000 0.00000 0.00000 0.00000 -3.11187 D19 0.03484 -0.00000 0.00000 0.00000 0.00000 0.03484 D20 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D21 -3.12217 -0.00000 0.00000 -0.00000 -0.00000 -3.12217 D22 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D23 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D27 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D28 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90063 0.00000 0.00000 0.00000 0.00000 -0.90062 D31 1.26410 0.00000 0.00000 0.00000 0.00000 1.26410 D32 -2.97024 0.00000 0.00000 0.00000 0.00000 -2.97024 D33 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D34 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80524 D35 1.24360 0.00000 0.00000 0.00000 0.00000 1.24360 D36 1.19270 -0.00000 0.00000 0.00000 0.00000 1.19270 D37 -2.92576 -0.00000 0.00000 0.00000 0.00000 -2.92576 D38 -0.87692 -0.00000 0.00000 0.00000 0.00000 -0.87691 D39 1.17505 -0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 -0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 0.00000 0.00000 -3.01251 D42 -3.05806 -0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00000 0.00000 1.13937 D44 -0.96244 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14710 0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13955 0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99548 0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 -0.00000 -0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 -0.00000 -0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 -0.00000 -0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 -0.00000 -0.00000 -1.07202 D58 3.10918 0.00000 0.00000 -0.00000 -0.00000 3.10918 D59 1.01846 0.00000 0.00000 -0.00000 -0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 -0.00000 -0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 -0.00000 -0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 -0.00000 -0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 0.00001 0.00001 1.94740 D64 -1.22155 0.00000 0.00000 0.00001 0.00001 -1.22154 D65 -2.15748 -0.00000 0.00000 0.00001 0.00001 -2.15747 D66 0.95677 0.00000 0.00000 0.00001 0.00001 0.95678 D67 -0.09109 -0.00000 0.00000 0.00001 0.00001 -0.09108 D68 3.02316 0.00000 0.00000 0.00001 0.00001 3.02317 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00589 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13306 -0.00000 0.00000 -0.00001 -0.00001 -3.13307 D87 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02415 -0.00000 0.00000 -0.00005 -0.00005 -3.02419 D90 0.11833 -0.00000 0.00000 -0.00004 -0.00004 0.11829 D91 0.12381 -0.00000 0.00000 -0.00005 -0.00005 0.12376 D92 -3.01690 -0.00000 0.00000 -0.00005 -0.00005 -3.01694 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.208935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756052 2.566266 2 9 0 -3.543387 -1.064388 1.751920 3 9 0 -7.013215 -1.084969 -1.384354 4 8 0 -0.862905 0.247610 -1.285226 5 7 0 -2.102865 2.038671 0.692634 6 7 0 1.537949 -1.033562 0.245863 7 7 0 -1.813323 2.731632 -0.432863 8 7 0 -3.461674 3.752065 0.709143 9 7 0 8.616647 1.011333 -1.643870 10 6 0 -1.550181 -0.226185 -0.152430 11 6 0 -0.892478 -1.580428 0.255441 12 6 0 -1.404841 0.801804 0.992787 13 6 0 -3.031914 -0.458060 -0.478802 14 6 0 -0.804407 -2.536398 -0.938009 15 6 0 0.471521 -1.408343 0.874419 16 6 0 -3.957970 -0.864480 0.476860 17 6 0 -3.518055 -0.274832 -1.772118 18 6 0 2.642584 -0.990285 1.071788 19 6 0 -5.295656 -1.082356 0.208401 20 6 0 -4.853715 -0.481095 -2.094473 21 6 0 -3.089155 2.662016 1.353785 22 6 0 2.397835 -1.348094 2.366198 23 6 0 -5.720260 -0.881230 -1.093547 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655612 3.746362 -0.377880 26 6 0 5.120668 -0.636210 1.247371 27 6 0 3.989593 -0.091568 -0.808293 28 6 0 6.324538 -0.230098 0.700030 29 6 0 5.189447 0.316184 -1.365555 30 6 0 6.364497 0.249919 -0.612536 31 6 0 7.610704 0.671247 -1.184029 32 1 0 -1.541914 -2.019587 1.017021 33 1 0 -0.345654 1.026703 1.126246 34 1 0 -1.811776 0.414556 1.925209 35 1 0 -0.142166 -2.124437 -1.698776 36 1 0 -1.790168 -2.697950 -1.378303 37 1 0 -0.409414 -3.502336 -0.615964 38 1 0 -1.040491 1.204232 -1.362695 39 1 0 -2.815915 0.030280 -2.537549 40 1 0 -5.977903 -1.396747 0.987562 41 1 0 -5.224069 -0.337075 -3.102021 42 1 0 -3.493221 2.294105 2.286063 43 1 0 3.083718 -1.388978 3.198411 44 1 0 -2.683384 4.505143 -1.146706 45 1 0 5.108748 -1.015503 2.262771 46 1 0 3.072994 -0.043843 -1.382723 47 1 0 7.237130 -0.285546 1.282059 48 1 0 5.221881 0.687714 -2.383281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099214 3.581363 6.179202 2.942333 0.000000 6 N 2.557395 5.299918 8.705323 3.122457 4.784740 7 N 5.971787 4.709158 6.520019 2.792880 1.353061 8 N 7.173328 4.928720 6.355554 4.797115 2.186860 9 N 9.348712 12.794781 15.771950 9.517027 11.019192 10 C 3.870986 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087566 6.355929 2.390868 3.841100 12 C 3.691356 2.938083 6.376878 2.406277 1.451609 13 C 5.019701 2.367564 4.130835 2.419274 2.910165 14 C 3.908880 4.111514 6.391804 2.806187 5.027549 15 C 1.748212 4.124051 7.824826 3.030997 4.306090 16 C 5.219908 1.355589 3.584306 3.731101 3.451993 17 C 6.257885 3.611493 3.608715 2.749515 3.664705 18 C 2.536378 6.223689 9.963737 4.401858 5.642483 19 C 6.516371 2.335213 2.342410 4.863025 4.491014 20 C 7.393018 4.105110 2.352099 4.136721 4.656647 21 C 5.972010 3.775040 6.077462 4.213066 1.341063 22 C 1.717333 5.979627 10.134285 5.148941 5.875993 23 C 7.477734 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599894 11.123984 5.187703 6.581998 25 C 7.105371 5.335494 6.583574 4.034642 2.089913 26 C 4.708383 8.689289 12.424108 6.557311 7.722833 27 C 4.970609 8.015414 11.062571 4.887663 6.626367 28 C 6.081072 9.958838 13.526682 7.471866 8.727456 29 C 6.287751 9.374808 12.282855 6.053273 7.770515 30 C 6.763470 10.270551 13.466284 7.258640 8.752104 31 C 8.193881 11.663875 14.730357 8.484796 9.987248 32 H 2.772096 2.336317 6.047747 3.301753 4.109665 33 H 3.316584 3.871643 7.430924 2.586451 2.073617 34 H 3.412147 2.283809 6.344821 3.351883 2.059544 35 H 4.371214 4.959769 6.956340 2.513384 5.186005 36 H 4.780916 3.942156 5.466440 3.089467 5.179009 37 H 3.808040 4.623014 7.074198 3.836100 5.939946 38 H 5.232230 4.594774 6.396432 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330192 3.869904 40 H 6.911910 2.573242 2.606734 5.833754 5.187003 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866589 3.401073 6.105772 4.884752 2.130107 43 H 2.453444 6.790892 11.092439 6.193323 6.702860 44 H 8.044870 6.337295 7.074833 4.632484 3.131079 45 H 4.439776 8.667341 12.658923 7.060055 7.987532 46 H 4.895007 7.392158 10.139800 3.947880 5.952603 47 H 6.782489 10.818822 14.519682 8.513858 9.642868 48 H 7.109291 9.848841 12.403138 6.198713 8.058427 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606619 10.640030 12.606908 0.000000 10 C 3.216682 2.982712 4.496953 10.349891 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547742 2.433840 3.607640 10.364655 1.545770 13 C 4.662616 3.414852 4.395573 11.798536 1.534867 14 C 3.024352 5.387507 7.022745 10.091625 2.551549 15 C 1.293372 4.906006 6.490543 8.862262 2.557185 16 C 5.503369 4.284755 4.648952 12.889420 2.569216 17 C 5.496462 3.706554 4.730300 12.203346 2.549174 18 C 1.379944 5.997646 7.738434 6.860809 4.434167 19 C 6.833882 5.204265 5.194792 14.190370 3.858991 20 C 6.829038 4.725098 5.264759 13.560275 3.840554 21 C 6.024523 2.196521 1.320054 12.195757 3.602614 22 C 2.309579 6.497135 7.943004 7.766671 4.815495 23 C 7.382332 5.362223 5.460616 14.471750 4.324852 24 C 2.457185 6.696865 8.571199 5.386514 5.537190 25 C 6.389263 1.319905 1.353287 11.668202 4.129640 26 C 3.741227 7.889600 9.654183 4.826546 6.828454 27 C 2.830046 6.464151 8.520417 4.829514 5.580088 28 C 4.874757 8.733847 10.565400 3.505536 7.920726 29 C 4.213303 7.466130 9.536852 3.508047 6.869383 30 C 5.067518 8.547978 10.515013 2.591444 7.942324 31 C 6.467559 9.675832 11.647880 1.157166 9.262365 32 H 3.324527 4.974928 6.090339 10.929921 2.141021 33 H 2.927068 2.737089 4.160667 9.380652 2.157690 34 H 4.017201 3.305957 3.916625 11.038409 2.189878 35 H 2.791848 5.289302 7.165926 9.303379 2.824368 36 H 4.060106 5.511330 6.982411 11.051294 2.769473 37 H 3.260339 6.392718 7.981136 10.143943 3.499912 38 H 3.774060 1.948027 4.079962 9.663156 1.941808 39 H 5.275914 3.568220 4.980933 11.509327 2.712315 40 H 7.561088 6.033643 5.737525 15.024120 4.719589 41 H 7.577487 5.307971 5.861064 13.982483 4.712732 42 H 6.367767 3.225841 2.147864 12.796046 4.009178 43 H 3.351606 7.358437 8.687286 7.734500 5.835515 44 H 7.101841 2.100456 2.148729 11.838267 4.965702 45 H 4.101079 8.320008 9.929532 5.628078 7.127240 46 H 2.447080 5.699263 7.841346 5.649219 4.787548 47 H 5.840710 9.693040 11.449670 3.485115 8.903826 48 H 4.842163 7.581282 9.713777 3.489397 7.188375 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839547 4.480427 17 C 3.565001 3.642736 1.393762 3.629642 4.919931 18 C 3.675779 4.427129 5.906566 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857964 5.814652 20 C 4.735191 4.803306 2.435136 4.685998 6.167029 21 C 4.902049 2.535276 3.618913 6.123390 5.429183 22 C 3.916048 4.579155 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790017 5.189353 6.518351 24 C 4.940432 5.536895 7.038968 5.331918 3.584672 25 C 5.646629 3.480457 4.222434 6.573719 6.157775 26 C 6.167122 6.686925 8.335226 6.594931 4.727563 27 C 5.213717 5.756902 7.038781 5.382979 4.116097 28 C 7.355703 7.803450 9.433176 7.669684 5.972980 29 C 6.573779 7.020131 8.305212 6.651790 5.500028 30 C 7.534404 7.952625 9.423994 7.698226 6.299844 31 C 8.913261 9.275539 10.725577 9.009085 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754302 3.879388 2.126869 3.632152 4.951606 40 H 5.141137 5.074106 3.422019 5.636638 6.450427 41 H 5.619712 5.714106 3.420740 5.390119 7.028474 42 H 5.089135 2.874171 3.928320 6.399854 5.605358 43 H 4.950541 5.459987 7.196489 5.791724 3.496410 44 H 6.496732 4.463947 5.020055 7.290913 7.000549 45 H 6.353206 6.880574 8.607981 6.893730 4.856513 46 H 4.557372 5.138986 6.185349 4.630857 3.704621 47 H 8.295853 8.714910 10.420348 8.640680 6.870248 48 H 7.035105 7.438031 8.547805 6.985690 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822987 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736310 4.310488 6.802328 4.494539 4.988317 22 C 6.648288 7.298994 1.365074 7.994780 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800649 1.474503 9.251724 9.167428 25 C 4.866885 4.342546 7.253154 5.534444 5.064558 26 C 9.114135 9.158354 2.509402 10.477514 10.520471 27 C 8.087816 7.571481 2.481296 9.393145 8.944836 28 C 10.304476 10.148407 3.777946 11.661773 11.524999 29 C 9.405514 8.737001 3.759523 10.694421 10.101093 30 C 10.439444 9.964178 4.269390 11.764696 11.339260 31 C 11.787758 11.184373 5.703650 13.099165 12.550640 32 H 2.731917 3.837785 4.309580 3.952575 4.797539 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887871 4.129997 4.747971 4.162403 5.119906 35 H 4.569600 3.850071 4.088662 5.593006 5.005582 36 H 3.391549 3.002030 5.344937 4.173274 3.848723 37 H 4.554646 4.627864 4.298093 5.514639 5.573661 38 H 4.021842 2.914375 4.930279 5.079691 4.232790 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669587 4.803008 7.064686 4.354991 5.361136 43 H 7.567517 8.338518 2.208185 8.902139 9.583409 44 H 5.752685 4.892441 7.967897 6.315095 5.520070 45 H 9.242167 9.552521 2.738802 10.605495 10.886774 46 H 7.318876 6.606581 2.665639 8.581637 7.970602 47 H 11.238940 11.180435 4.653034 12.603903 12.554989 48 H 9.739578 8.813995 4.626657 10.975817 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780527 2.537805 9.793663 0.000000 25 C 2.088642 7.682498 5.596325 7.929371 0.000000 26 C 8.848210 3.028593 11.093496 1.398904 9.072977 27 C 7.897182 3.766955 9.746086 1.398316 7.685943 28 C 9.869617 4.409652 12.195002 2.419412 9.880143 29 C 9.024023 4.948627 10.978593 2.418901 8.618966 30 C 9.952697 5.211614 12.147108 2.795073 9.676908 31 C 11.175449 6.622376 13.421363 4.229350 10.747254 32 H 4.942142 4.218151 4.817565 5.690650 6.035912 33 H 3.202002 3.834563 6.119974 4.612874 3.872317 34 H 2.647508 4.585001 5.105703 6.003150 4.137294 35 H 6.396328 4.855752 5.746913 4.889901 6.521385 36 H 6.154747 5.777782 4.339031 6.393330 6.578677 37 H 7.004296 4.627601 5.941664 5.361515 7.592477 38 H 3.701543 5.678124 5.130481 5.604604 3.168738 39 H 4.705654 7.289022 3.369156 7.430907 4.301062 40 H 4.995252 8.488580 2.159433 9.961149 6.273246 41 H 5.779845 9.434882 2.139224 9.848306 5.540069 42 H 1.080634 6.926513 5.144338 8.160131 3.147575 43 H 7.610358 1.079206 9.807586 2.942073 8.491259 44 H 3.132766 8.509974 6.183725 8.503887 1.080562 45 H 9.030837 2.733197 11.338003 2.159268 9.483337 46 H 7.265138 4.026328 8.837769 2.141366 6.942067 47 H 10.738968 5.071799 13.186823 3.402283 10.811014 48 H 9.323994 5.888744 11.129037 3.401798 8.685152 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714948 4.877227 6.800933 6.111568 6.975163 34 H 7.044314 6.433046 8.253257 7.736661 8.562634 35 H 6.212247 4.690090 7.152695 5.873139 7.011001 36 H 7.674932 6.365828 8.732595 7.602643 8.704877 37 H 6.501423 5.569703 7.601677 6.818374 7.743726 38 H 6.939708 5.223811 7.781760 6.292913 7.503819 39 H 8.818116 7.022828 9.700392 8.095748 9.382637 40 H 11.127632 10.211737 12.360979 11.540407 12.554150 41 H 11.225876 9.498054 12.158839 10.577494 11.867475 42 H 9.157768 8.441504 10.260385 9.624719 10.476411 43 H 2.919312 4.307849 4.252979 5.307679 5.288933 44 H 9.647193 8.110049 10.342901 8.920579 10.012812 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292609 3.274576 0.000000 34 H 9.925542 2.612027 1.778364 0.000000 35 H 8.257591 3.057096 4.236962 4.729414 0.000000 36 H 9.988274 2.501875 4.715127 4.538871 1.774128 37 H 9.058906 2.479464 4.852995 4.875062 1.772712 38 H 8.669439 4.038252 2.590201 3.468253 3.464098 39 H 10.533624 4.296510 4.529729 4.590444 3.534867 40 H 13.915555 4.479598 6.133072 4.638601 6.465430 41 H 13.016406 5.775432 6.598262 6.122233 5.566822 42 H 11.746164 4.901633 3.585897 2.547582 6.828765 43 H 6.629020 5.152922 4.678672 5.370255 5.910132 44 H 10.984916 6.968268 4.767686 5.189341 7.121369 45 H 4.580976 6.840422 5.934037 7.074791 6.670508 46 H 4.598005 5.564145 4.373575 5.917223 3.842657 47 H 2.671442 8.952583 7.697070 9.098708 8.168286 48 H 2.673004 8.039928 6.590080 8.252880 6.095058 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136757 4.686482 2.431168 0.000000 40 H 4.982727 6.165458 6.055315 4.945804 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422506 7.178465 4.529585 5.371301 4.634883 43 H 6.812817 5.587281 6.673644 8.349922 9.327427 44 H 7.261957 8.341004 3.693475 4.687900 7.088107 45 H 7.980168 6.702355 7.475584 9.324002 11.166259 46 H 5.540275 4.967520 4.298704 6.001531 9.453430 47 H 9.715417 8.509986 8.816641 10.758851 13.264939 48 H 7.851212 7.238191 6.365979 8.066114 11.880351 41 42 43 44 45 41 H 0.000000 42 H 6.241025 0.000000 43 H 10.479565 7.592997 0.000000 44 H 5.807358 4.162743 9.320953 0.000000 45 H 11.662262 9.216719 2.261781 10.139989 0.000000 46 H 8.478398 7.876622 4.774546 7.340631 4.286961 47 H 13.210008 11.081654 4.705401 11.281232 2.454515 48 H 10.520678 10.016800 6.327691 8.865387 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424516059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000222 -0.000001360 -0.000000984 2 9 0.000000206 -0.000001146 -0.000000297 3 9 -0.000000114 0.000000379 -0.000000019 4 8 0.000000016 0.000000538 0.000000167 5 7 -0.000000145 -0.000000615 0.000001699 6 7 0.000000139 -0.000000028 -0.000000624 7 7 0.000000027 0.000000292 0.000001314 8 7 0.000000303 -0.000000855 0.000002354 9 7 -0.000000224 0.000001277 -0.000000041 10 6 0.000000010 -0.000000091 0.000000073 11 6 0.000000101 -0.000000179 -0.000000770 12 6 0.000000126 -0.000000802 0.000000597 13 6 -0.000000072 0.000000098 0.000000033 14 6 0.000000022 0.000000446 -0.000001281 15 6 0.000000141 -0.000000488 -0.000000635 16 6 0.000000043 -0.000000492 -0.000000001 17 6 -0.000000151 0.000000790 0.000000091 18 6 0.000000149 -0.000000516 -0.000000709 19 6 0.000000058 -0.000000393 -0.000000153 20 6 -0.000000143 0.000000907 0.000000139 21 6 -0.000000362 -0.000000574 0.000001590 22 6 0.000000224 -0.000001123 -0.000000900 23 6 0.000000026 0.000000300 0.000000153 24 6 0.000000137 -0.000000103 -0.000000470 25 6 -0.000000657 0.000000234 0.000002518 26 6 0.000000185 -0.000000374 -0.000000771 27 6 -0.000000072 0.000000649 -0.000000384 28 6 -0.000000090 -0.000000169 -0.000000494 29 6 -0.000000173 0.000001017 -0.000000179 30 6 -0.000000090 0.000000590 -0.000000214 31 6 -0.000000014 0.000001099 -0.000000288 32 1 0.000000178 -0.000000621 -0.000000913 33 1 0.000000081 -0.000000606 0.000000630 34 1 0.000000089 -0.000001155 0.000000443 35 1 -0.000000020 0.000000930 -0.000001098 36 1 -0.000000000 0.000000656 -0.000001280 37 1 0.000000116 0.000000308 -0.000001815 38 1 -0.000000211 0.000000779 0.000000798 39 1 -0.000000184 0.000001238 0.000000288 40 1 0.000000175 -0.000000844 -0.000000244 41 1 -0.000000238 0.000001422 0.000000248 42 1 0.000000118 -0.000001390 0.000001505 43 1 0.000000332 -0.000001587 -0.000000943 44 1 -0.000000281 0.000000423 0.000002734 45 1 0.000000237 -0.000001019 -0.000000936 46 1 -0.000000120 0.000000949 -0.000000220 47 1 0.000000136 -0.000000391 -0.000000684 48 1 -0.000000236 0.000001602 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002734 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000068 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= -1.91D-11 DEPred=-1.21D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.76367018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74315 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 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-0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.997488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756017 2.566280 2 9 0 -3.543385 -1.064396 1.751919 3 9 0 -7.013210 -1.084998 -1.384358 4 8 0 -0.862905 0.247611 -1.285224 5 7 0 -2.102877 2.038677 0.692623 6 7 0 1.537951 -1.033555 0.245869 7 7 0 -1.813335 2.731633 -0.432878 8 7 0 -3.461681 3.752075 0.709125 9 7 0 8.616656 1.011309 -1.643874 10 6 0 -1.550183 -0.226182 -0.152428 11 6 0 -0.892475 -1.580420 0.255451 12 6 0 -1.404851 0.801812 0.992785 13 6 0 -3.031914 -0.458065 -0.478803 14 6 0 -0.804402 -2.536397 -0.937994 15 6 0 0.471522 -1.408328 0.874429 16 6 0 -3.957968 -0.864491 0.476858 17 6 0 -3.518056 -0.274840 -1.772119 18 6 0 2.642586 -0.990272 1.071794 19 6 0 -5.295653 -1.082375 0.208399 20 6 0 -4.853715 -0.481110 -2.094475 21 6 0 -3.089165 2.662028 1.353772 22 6 0 2.397836 -1.348063 2.366208 23 6 0 -5.720257 -0.881251 -1.093549 24 6 0 3.937132 -0.570117 0.504539 25 6 0 -2.655622 3.746364 -0.377898 26 6 0 5.120683 -0.636281 1.247347 27 6 0 3.989585 -0.091499 -0.808268 28 6 0 6.324555 -0.230176 0.700004 29 6 0 5.189440 0.316248 -1.365531 30 6 0 6.364503 0.249909 -0.612538 31 6 0 7.610711 0.671230 -1.184032 32 1 0 -1.541910 -2.019576 1.017033 33 1 0 -0.345666 1.026715 1.126248 34 1 0 -1.811790 0.414568 1.925206 35 1 0 -0.142161 -2.124438 -1.698763 36 1 0 -1.790162 -2.697953 -1.378287 37 1 0 -0.409407 -3.502332 -0.615944 38 1 0 -1.040495 1.204232 -1.362698 39 1 0 -2.815916 0.030276 -2.537549 40 1 0 -5.977898 -1.396771 0.987560 41 1 0 -5.224069 -0.337092 -3.102023 42 1 0 -3.493230 2.294124 2.286053 43 1 0 3.083718 -1.388932 3.198423 44 1 0 -2.683393 4.505141 -1.146729 45 1 0 5.108770 -1.015632 2.262724 46 1 0 3.072977 -0.043720 -1.382679 47 1 0 7.237156 -0.285683 1.282013 48 1 0 5.221866 0.687829 -2.383239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628539 4.258001 6.293801 0.000000 5 N 5.099208 3.581373 6.179205 2.942334 0.000000 6 N 2.557396 5.299916 8.705323 3.122458 4.784749 7 N 5.971781 4.709166 6.520022 2.792880 1.353061 8 N 7.173321 4.928741 6.355573 4.797118 2.186860 9 N 9.348711 12.794786 15.771955 9.517035 11.019214 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087559 6.355927 2.390868 3.841101 12 C 3.691350 2.938085 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910167 14 C 3.908884 4.111502 6.391799 2.806188 5.027549 15 C 1.748212 4.124046 7.824825 3.030995 4.306092 16 C 5.219905 1.355589 3.584306 3.731102 3.452000 17 C 6.257886 3.611494 3.608715 2.749517 3.664703 18 C 2.536378 6.223689 9.963737 4.401858 5.642492 19 C 6.516368 2.335213 2.342410 4.863026 4.491020 20 C 7.393018 4.105111 2.352099 4.136723 4.656646 21 C 5.972005 3.775060 6.077474 4.213069 1.341063 22 C 1.717333 5.979625 10.134285 5.148939 5.875994 23 C 7.477733 3.587340 1.340824 4.990485 4.980144 24 C 3.983455 7.599895 11.123985 5.187706 6.582013 25 C 7.105364 5.335509 6.583585 4.034644 2.089914 26 C 4.708382 8.689300 12.424113 6.557325 7.722883 27 C 4.970608 8.015405 11.062569 4.887652 6.626343 28 C 6.081071 9.958849 13.526687 7.471880 8.727505 29 C 6.287750 9.374802 12.282855 6.053267 7.770499 30 C 6.763468 10.270554 13.466287 7.258646 8.752122 31 C 8.193879 11.663879 14.730361 8.484802 9.987269 32 H 2.772096 2.336307 6.047747 3.301753 4.109665 33 H 3.316574 3.871643 7.430924 2.586453 2.073617 34 H 3.412146 2.283809 6.344815 3.351883 2.059544 35 H 4.371217 4.959760 6.956335 2.513385 5.186006 36 H 4.780919 3.942142 5.466433 3.089468 5.179008 37 H 3.808046 4.622999 7.074191 3.836101 5.939947 38 H 5.232224 4.594776 6.396434 0.976045 2.459533 39 H 6.472756 4.486319 4.493436 2.330194 3.869899 40 H 6.911906 2.573242 2.606735 5.833755 5.187011 41 H 8.350655 5.187911 2.590514 4.760502 5.457605 42 H 5.866585 3.401099 6.105788 4.884757 2.130107 43 H 2.453445 6.790890 11.092439 6.193319 6.702857 44 H 8.044862 6.337310 7.074846 4.632486 3.131080 45 H 4.439775 8.667358 12.658927 7.060073 7.987607 46 H 4.895006 7.392140 10.139795 3.947853 5.952539 47 H 6.782488 10.818839 14.519689 8.513877 9.642937 48 H 7.109289 9.848830 12.403136 6.198699 8.058386 6 7 8 9 10 6 N 0.000000 7 N 5.086104 0.000000 8 N 6.936367 2.250005 0.000000 9 N 7.606620 10.640053 12.606928 0.000000 10 C 3.216685 2.982712 4.496958 10.349899 0.000000 11 C 2.491210 4.462688 5.936510 10.037334 1.559777 12 C 3.547751 2.433841 3.607640 10.364674 1.545770 13 C 4.662618 3.414853 4.395584 11.798544 1.534867 14 C 3.024349 5.387507 7.022750 10.091621 2.551548 15 C 1.293373 4.906006 6.490545 8.862262 2.557185 16 C 5.503369 4.284761 4.648971 12.889426 2.569216 17 C 5.496465 3.706551 4.730306 12.203354 2.549174 18 C 1.379943 5.997653 7.738441 6.860808 4.434170 19 C 6.833881 5.204271 5.194814 14.190376 3.858990 20 C 6.829041 4.725096 5.264769 13.560282 3.840554 21 C 6.024532 2.196521 1.320053 12.195778 3.602619 22 C 2.309579 6.497135 7.943002 7.766668 4.815496 23 C 7.382332 5.362225 5.460633 14.471756 4.324852 24 C 2.457184 6.696878 8.571210 5.386514 5.537195 25 C 6.389270 1.319905 1.353286 11.668225 4.129643 26 C 3.741223 7.889651 9.654239 4.826545 6.828470 27 C 2.830050 6.464122 8.520383 4.829514 5.580080 28 C 4.874754 8.733898 10.565454 3.505536 7.920742 29 C 4.213306 7.466109 9.536824 3.508047 6.869379 30 C 5.067518 8.547997 10.515030 2.591444 7.942330 31 C 6.467559 9.675853 11.647898 1.157166 9.262372 32 H 3.324527 4.974927 6.090344 10.929920 2.141021 33 H 2.927079 2.737092 4.160665 9.380673 2.157690 34 H 4.017213 3.305957 3.916625 11.038429 2.189877 35 H 2.791844 5.289302 7.165930 9.303376 2.824368 36 H 4.060104 5.511328 6.982416 11.051291 2.769472 37 H 3.260335 6.392718 7.981141 10.143935 3.499911 38 H 3.774064 1.948025 4.079964 9.663169 1.941808 39 H 5.275918 3.568212 4.980933 11.509335 2.712315 40 H 7.561086 6.033651 5.737551 15.024124 4.719588 41 H 7.577490 5.307967 5.861070 13.982491 4.712733 42 H 6.367777 3.225841 2.147864 12.796065 4.009185 43 H 3.351606 7.358432 8.687279 7.734494 5.835514 44 H 7.101847 2.100456 2.148729 11.838291 4.965704 45 H 4.101070 8.320084 9.929620 5.628078 7.127261 46 H 2.447090 5.699189 7.841267 5.649220 4.787528 47 H 5.840706 9.693113 11.449752 3.485115 8.903847 48 H 4.842169 7.581233 9.713718 3.489398 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155760 3.092112 1.391419 3.839539 4.480425 17 C 3.565004 3.642734 1.393762 3.629645 4.919933 18 C 3.675779 4.427138 5.906568 4.279191 2.219739 19 C 4.431505 4.393605 2.446737 4.857955 5.814650 20 C 4.735193 4.803304 2.435136 4.685999 6.167031 21 C 4.902053 2.535277 3.618922 6.123395 5.429186 22 C 3.916048 4.579157 6.194220 4.752285 2.437154 23 C 5.061237 5.080180 2.790016 5.189349 6.518350 24 C 4.940432 5.536909 7.038972 5.331914 3.584671 25 C 5.646631 3.480458 4.222440 6.573721 6.157776 26 C 6.167117 6.686965 8.335238 6.594906 4.727559 27 C 5.213722 5.756886 7.038776 5.382998 4.116099 28 C 7.355699 7.803488 9.433188 7.669662 5.972977 29 C 6.573783 7.020121 8.305210 6.651805 5.500030 30 C 7.534404 7.952642 9.423999 7.698222 6.299844 31 C 8.913261 9.275556 10.725583 9.009081 7.715558 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802578 1.090994 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833628 4.233313 3.104931 35 H 2.162840 4.171541 3.551869 1.089514 2.740572 36 H 2.173435 4.244856 2.714427 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772057 3.757180 39 H 3.754306 3.879386 2.126868 3.632159 4.951609 40 H 5.141132 5.074107 3.422018 5.636627 6.450423 41 H 5.619715 5.714104 3.420740 5.390122 7.028476 42 H 5.089142 2.874172 3.928331 6.399860 5.605363 43 H 4.950542 5.459986 7.196489 5.791727 3.496411 44 H 6.496734 4.463948 5.020061 7.290915 7.000549 45 H 6.353195 6.880633 8.607996 6.893688 4.856505 46 H 4.557382 5.138939 6.185335 4.630902 3.704627 47 H 8.295847 8.714963 10.420364 8.640648 6.870244 48 H 7.035113 7.438004 8.547797 6.985719 6.129603 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822990 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736326 4.310492 6.802336 4.494555 4.988323 22 C 6.648288 7.298995 1.365074 7.994779 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800653 1.474503 9.251726 9.167430 25 C 4.866898 4.342548 7.253160 5.534458 5.064562 26 C 9.114145 9.158363 2.509401 10.477522 10.520478 27 C 8.087810 7.571479 2.481297 9.393141 8.944835 28 C 10.304486 10.148417 3.777945 11.661781 11.525007 29 C 9.405510 8.737001 3.759523 10.694418 10.101094 30 C 10.439448 9.964183 4.269389 11.764699 11.339265 31 C 11.787763 11.184380 5.703649 13.099169 12.550646 32 H 2.731913 3.837789 4.309579 3.952571 4.797542 33 H 4.128813 4.489837 3.605669 5.458304 5.741873 34 H 2.887868 4.129993 4.747984 4.162399 5.119900 35 H 4.569593 3.850073 4.088659 5.592999 5.005582 36 H 3.391538 3.002032 5.344935 4.173263 3.848723 37 H 4.554636 4.627866 4.298089 5.514629 5.573662 38 H 4.021844 2.914376 4.930282 5.079693 4.232791 39 H 3.345377 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406048 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669607 4.803015 7.064696 4.355011 5.361145 43 H 7.567516 8.338519 2.208184 8.902139 9.583410 44 H 5.752697 4.892443 7.967902 6.315110 5.520075 45 H 9.242181 9.552532 2.738800 10.605505 10.886781 46 H 7.318862 6.606572 2.665640 8.581626 7.970596 47 H 11.238955 11.180448 4.653033 12.603915 12.555000 48 H 9.739570 8.813991 4.626657 10.975811 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046470 8.836927 0.000000 24 C 7.780541 2.537804 9.793665 0.000000 25 C 2.088642 7.682496 5.596335 7.929383 0.000000 26 C 8.848263 3.028594 11.093502 1.398904 9.073032 27 C 7.897153 3.766952 9.746083 1.398316 7.685909 28 C 9.869669 4.409652 12.195008 2.419412 9.880198 29 C 9.024001 4.948623 10.978592 2.418901 8.618940 30 C 9.952714 5.211611 12.147112 2.795072 9.676927 31 C 11.175468 6.622373 13.421368 4.229349 10.747274 32 H 4.942147 4.218151 4.817565 5.690649 6.035914 33 H 3.202000 3.834563 6.119973 4.612890 3.872318 34 H 2.647508 4.585008 5.105697 6.003167 4.137295 35 H 6.396332 4.855752 5.746909 4.889896 6.521387 36 H 6.154750 5.777783 4.339024 6.393326 6.578679 37 H 7.004300 4.627603 5.941659 5.361508 7.592479 38 H 3.701545 5.678122 5.130483 5.604610 3.168739 39 H 4.705653 7.289024 3.369156 7.430911 4.301058 40 H 4.995272 8.488578 2.159434 9.961149 6.273263 41 H 5.779848 9.434884 2.139224 9.848309 5.540071 42 H 1.080634 6.926515 5.144353 8.160145 3.147574 43 H 7.610355 1.079206 9.807586 2.942071 8.491252 44 H 3.132766 8.509971 6.183736 8.503898 1.080562 45 H 9.030920 2.733201 11.338010 2.159268 9.483422 46 H 7.265069 4.026324 8.837762 2.141366 6.941986 47 H 10.739043 5.071800 13.186833 3.402282 10.811095 48 H 9.323945 5.888740 11.129033 3.401798 8.685094 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808575 6.135686 8.073644 7.512906 8.385549 33 H 5.714997 4.877208 6.800978 6.111557 6.975182 34 H 7.044356 6.433035 8.253298 7.736656 8.562653 35 H 6.212222 4.690112 7.152673 5.873156 7.010997 36 H 7.674909 6.365847 8.732574 7.602659 8.704873 37 H 6.501384 5.569731 7.601642 6.818396 7.743718 38 H 6.939735 5.223793 7.781788 6.292902 7.503830 39 H 8.818126 7.022827 9.700402 8.095748 9.382644 40 H 11.127638 10.211731 12.360986 11.540404 12.554152 41 H 11.225882 9.498055 12.158847 10.577496 11.867481 42 H 9.157821 8.441478 10.260436 9.624699 10.476428 43 H 2.919316 4.307842 4.252979 5.307672 5.288929 44 H 9.647249 8.110012 10.342958 8.920550 10.012831 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292630 3.274572 0.000000 34 H 9.925562 2.612025 1.778364 0.000000 35 H 8.257587 3.057096 4.236965 4.729415 0.000000 36 H 9.988271 2.501875 4.715127 4.538868 1.774128 37 H 9.058898 2.479464 4.852996 4.875062 1.772712 38 H 8.669451 4.038251 2.590203 3.468253 3.464100 39 H 10.533632 4.296515 4.529729 4.590440 3.534873 40 H 13.915558 4.479592 6.133071 4.638597 6.465420 41 H 13.016412 5.775437 6.598262 6.122228 5.566825 42 H 11.746182 4.901640 3.585894 2.547584 6.828771 43 H 6.629016 5.152922 4.678668 5.370260 5.910134 44 H 10.984937 6.968270 4.767687 5.189342 7.121371 45 H 4.580976 6.840409 5.934108 7.074853 6.670466 46 H 4.598004 5.564154 4.373519 5.917186 3.842709 47 H 2.671442 8.952575 7.697132 9.098762 8.168253 48 H 2.673004 8.039935 6.590050 8.252860 6.095092 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136765 4.686489 2.431166 0.000000 40 H 4.982714 6.165444 6.055318 4.945805 0.000000 41 H 4.509617 6.275373 4.785731 2.500558 4.291371 42 H 6.422512 7.178472 4.529588 5.371304 4.634908 43 H 6.812820 5.587286 6.673638 8.349923 9.327425 44 H 7.261959 8.341006 3.693476 4.687896 7.088125 45 H 7.980128 6.702290 7.475623 9.324013 11.166268 46 H 5.540316 4.967583 4.298655 6.001522 9.453419 47 H 9.715386 8.509935 8.816680 10.758864 13.264949 48 H 7.851242 7.238233 6.365952 8.066111 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479566 7.592995 0.000000 44 H 5.807360 4.162742 9.320945 0.000000 45 H 11.662268 9.216802 2.261796 10.140075 0.000000 46 H 8.478395 7.876560 4.774537 7.340545 4.286961 47 H 13.210017 11.081728 4.705405 11.281315 2.454516 48 H 10.520679 10.016755 6.327682 8.865323 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418662921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3217 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000418 -0.000001389 -0.000000900 2 9 0.000000165 -0.000001137 -0.000000160 3 9 0.000000051 0.000000423 0.000000056 4 8 -0.000000266 0.000000765 0.000000404 5 7 0.000000113 -0.000000453 0.000000972 6 7 -0.000000113 -0.000000136 -0.000000673 7 7 -0.000000356 0.000000014 0.000001971 8 7 -0.000000531 -0.000000361 0.000002340 9 7 -0.000000195 0.000001350 -0.000000100 10 6 -0.000000011 0.000000105 -0.000000077 11 6 0.000000091 -0.000000241 -0.000000713 12 6 -0.000000051 -0.000000467 0.000000620 13 6 0.000000067 0.000000108 0.000000117 14 6 0.000000079 0.000000508 -0.000001221 15 6 0.000000147 -0.000000376 -0.000000977 16 6 0.000000114 -0.000000419 -0.000000299 17 6 -0.000000126 0.000000759 0.000000251 18 6 0.000000129 -0.000000359 -0.000000623 19 6 0.000000071 -0.000000372 -0.000000105 20 6 -0.000000109 0.000000871 0.000000211 21 6 0.000000167 -0.000001036 0.000001925 22 6 0.000000269 -0.000001275 -0.000000836 23 6 -0.000000199 0.000000281 -0.000000128 24 6 0.000000008 -0.000000083 -0.000000678 25 6 0.000000176 -0.000000067 0.000002127 26 6 -0.000000005 -0.000000510 -0.000000626 27 6 -0.000000060 0.000000586 -0.000000185 28 6 0.000000270 0.000000012 -0.000000621 29 6 -0.000000133 0.000000993 -0.000000259 30 6 -0.000000118 0.000000665 -0.000000360 31 6 -0.000000061 0.000000983 -0.000000140 32 1 0.000000161 -0.000000664 -0.000000941 33 1 0.000000005 -0.000000672 0.000000632 34 1 0.000000174 -0.000001111 0.000000403 35 1 -0.000000041 0.000000879 -0.000001094 36 1 0.000000053 0.000000648 -0.000001273 37 1 0.000000137 0.000000306 -0.000001839 38 1 -0.000000155 0.000000551 0.000000765 39 1 -0.000000224 0.000001228 0.000000284 40 1 0.000000101 -0.000000838 -0.000000234 41 1 -0.000000216 0.000001412 0.000000319 42 1 0.000000031 -0.000001517 0.000001653 43 1 0.000000286 -0.000001615 -0.000000960 44 1 -0.000000340 0.000000523 0.000002689 45 1 0.000000222 -0.000000937 -0.000000884 46 1 -0.000000108 0.000000852 -0.000000210 47 1 0.000000102 -0.000000292 -0.000000680 48 1 -0.000000192 0.000001508 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000070 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 4.09D-11 DEPred=-3.00D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.17130035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49107 0.50893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 0.00000 -0.00000 2.55692 R8 2.74315 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 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3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000019 0.000004 NO Predicted change in Energy=-2.298305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756039 2.566273 2 9 0 -3.543386 -1.064388 1.751921 3 9 0 -7.013213 -1.084981 -1.384355 4 8 0 -0.862905 0.247608 -1.285226 5 7 0 -2.102868 2.038674 0.692627 6 7 0 1.537949 -1.033559 0.245866 7 7 0 -1.813327 2.731632 -0.432873 8 7 0 -3.461675 3.752070 0.709132 9 7 0 8.616649 1.011328 -1.643871 10 6 0 -1.550182 -0.226184 -0.152429 11 6 0 -0.892477 -1.580425 0.255446 12 6 0 -1.404844 0.801807 0.992785 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804406 -2.536400 -0.938001 15 6 0 0.471521 -1.408337 0.874424 16 6 0 -3.957969 -0.864483 0.476860 17 6 0 -3.518055 -0.274837 -1.772119 18 6 0 2.642585 -0.990280 1.071791 19 6 0 -5.295655 -1.082363 0.208401 20 6 0 -4.853715 -0.481103 -2.094474 21 6 0 -3.089157 2.662023 1.353777 22 6 0 2.397835 -1.348083 2.366203 23 6 0 -5.720259 -0.881239 -1.093547 24 6 0 3.937130 -0.570119 0.504538 25 6 0 -2.655615 3.746362 -0.377891 26 6 0 5.120675 -0.636247 1.247358 27 6 0 3.989588 -0.091531 -0.808279 28 6 0 6.324546 -0.230137 0.700017 29 6 0 5.189442 0.316220 -1.365542 30 6 0 6.364498 0.249917 -0.612536 31 6 0 7.610706 0.671244 -1.184029 32 1 0 -1.541913 -2.019582 1.017027 33 1 0 -0.345658 1.026708 1.126245 34 1 0 -1.811781 0.414563 1.925207 35 1 0 -0.142164 -2.124440 -1.698769 36 1 0 -1.790166 -2.697953 -1.378294 37 1 0 -0.409412 -3.502336 -0.615953 38 1 0 -1.040492 1.204230 -1.362698 39 1 0 -2.815915 0.030275 -2.537549 40 1 0 -5.977902 -1.396754 0.987563 41 1 0 -5.224069 -0.337085 -3.102021 42 1 0 -3.493223 2.294115 2.286057 43 1 0 3.083719 -1.388961 3.198416 44 1 0 -2.683386 4.505141 -1.146720 45 1 0 5.108759 -1.015571 2.262746 46 1 0 3.072984 -0.043778 -1.382699 47 1 0 7.237143 -0.285615 1.282035 48 1 0 5.221871 0.687778 -2.383258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628543 4.258001 6.293799 0.000000 5 N 5.099214 3.581367 6.179203 2.942334 0.000000 6 N 2.557396 5.299917 8.705323 3.122456 4.784743 7 N 5.971787 4.709161 6.520020 2.792880 1.353061 8 N 7.173328 4.928728 6.355562 4.797116 2.186860 9 N 9.348712 12.794782 15.771951 9.517029 11.019198 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691356 2.938084 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111509 6.391802 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030996 4.306091 16 C 5.219908 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611494 3.608715 2.749516 3.664704 18 C 2.536378 6.223689 9.963737 4.401858 5.642486 19 C 6.516371 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972010 3.775047 6.077468 4.213067 1.341063 22 C 1.717333 5.979627 10.134285 5.148941 5.875995 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599894 11.123984 5.187704 6.582003 25 C 7.105370 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689295 12.424110 6.557317 7.722856 27 C 4.970608 8.015408 11.062569 4.887656 6.626350 28 C 6.081071 9.958843 13.526684 7.471872 8.727478 29 C 6.287750 9.374803 12.282854 6.053268 7.770501 30 C 6.763469 10.270552 13.466284 7.258641 8.752108 31 C 8.193880 11.663875 14.730358 8.484797 9.987253 32 H 2.772096 2.336313 6.047747 3.301753 4.109665 33 H 3.316582 3.871643 7.430924 2.586452 2.073617 34 H 3.412148 2.283809 6.344819 3.351883 2.059544 35 H 4.371215 4.959766 6.956338 2.513384 5.186005 36 H 4.780917 3.942151 5.466437 3.089467 5.179008 37 H 3.808041 4.623008 7.074195 3.836100 5.939946 38 H 5.232229 4.594775 6.396433 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330193 3.869902 40 H 6.911909 2.573242 2.606734 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760501 5.457607 42 H 5.866589 3.401083 6.105779 4.884754 2.130107 43 H 2.453444 6.790892 11.092440 6.193322 6.702860 44 H 8.044869 6.337300 7.074838 4.632485 3.131080 45 H 4.439775 8.667350 12.658925 7.060064 7.987569 46 H 4.895007 7.392147 10.139796 3.947864 5.952565 47 H 6.782489 10.818830 14.519685 8.513867 9.642900 48 H 7.109290 9.848834 12.403135 6.198703 8.058399 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936361 2.250005 0.000000 9 N 7.606619 10.640035 12.606911 0.000000 10 C 3.216682 2.982712 4.496955 10.349893 0.000000 11 C 2.491210 4.462688 5.936507 10.037334 1.559778 12 C 3.547744 2.433840 3.607640 10.364660 1.545770 13 C 4.662616 3.414852 4.395578 11.798538 1.534867 14 C 3.024351 5.387507 7.022747 10.091625 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648959 12.889422 2.569216 17 C 5.496463 3.706553 4.730303 12.203348 2.549174 18 C 1.379944 5.997649 7.738436 6.860809 4.434168 19 C 6.833881 5.204267 5.194801 14.190372 3.858991 20 C 6.829039 4.725097 5.264764 13.560277 3.840554 21 C 6.024525 2.196521 1.320053 12.195761 3.602616 22 C 2.309579 6.497137 7.943004 7.766669 4.815496 23 C 7.382332 5.362224 5.460623 14.471752 4.324852 24 C 2.457184 6.696869 8.571202 5.386514 5.537191 25 C 6.389264 1.319905 1.353287 11.668207 4.129642 26 C 3.741225 7.889624 9.654209 4.826546 6.828461 27 C 2.830048 6.464131 8.520395 4.829514 5.580082 28 C 4.874756 8.733870 10.565424 3.505536 7.920733 29 C 4.213305 7.466113 9.536831 3.508047 6.869379 30 C 5.067518 8.547983 10.515016 2.591444 7.942325 31 C 6.467559 9.675837 11.647883 1.157166 9.262367 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927071 2.737090 4.160666 9.380657 2.157690 34 H 4.017205 3.305957 3.916625 11.038414 2.189877 35 H 2.791847 5.289302 7.165927 9.303379 2.824368 36 H 4.060106 5.511329 6.982413 11.051294 2.769472 37 H 3.260339 6.392718 7.981138 10.143942 3.499911 38 H 3.774061 1.948026 4.079963 9.663159 1.941808 39 H 5.275915 3.568217 4.980934 11.509329 2.712315 40 H 7.561087 6.033646 5.737535 15.024121 4.719589 41 H 7.577488 5.307969 5.861067 13.982485 4.712732 42 H 6.367770 3.225841 2.147864 12.796049 4.009181 43 H 3.351606 7.358437 8.687285 7.734497 5.835516 44 H 7.101842 2.100456 2.148729 11.838271 4.965703 45 H 4.101075 8.320046 9.929575 5.628078 7.127250 46 H 2.447085 5.699219 7.841300 5.649220 4.787535 47 H 5.840708 9.693074 11.449708 3.485115 8.903835 48 H 4.842166 7.581250 9.713740 3.489397 7.188367 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839544 4.480427 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427132 5.906566 4.279193 2.219739 19 C 4.431507 4.393605 2.446737 4.857960 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902050 2.535277 3.618916 6.123392 5.429184 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518350 24 C 4.940432 5.536899 7.038969 5.331917 3.584671 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167119 6.686943 8.335231 6.594919 4.727561 27 C 5.213720 5.756890 7.038777 5.382990 4.116098 28 C 7.355701 7.803466 9.433181 7.669674 5.972978 29 C 6.573781 7.020121 8.305209 6.651800 5.500029 30 C 7.534404 7.952630 9.423995 7.698225 6.299844 31 C 8.913261 9.275543 10.725578 9.009085 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802579 1.090994 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104928 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772057 3.757180 39 H 3.754303 3.879387 2.126869 3.632154 4.951607 40 H 5.141135 5.074106 3.422019 5.636634 6.450426 41 H 5.619713 5.714105 3.420740 5.390120 7.028474 42 H 5.089138 2.874171 3.928325 6.399856 5.605360 43 H 4.950541 5.459988 7.196489 5.791724 3.496411 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353200 6.880603 8.607988 6.893709 4.856509 46 H 4.557377 5.138957 6.185340 4.630882 3.704623 47 H 8.295850 8.714935 10.420355 8.640665 6.870246 48 H 7.035109 7.438012 8.547799 6.985707 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310490 6.802330 4.494545 4.988320 22 C 6.648289 7.298995 1.365074 7.994780 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800650 1.474503 9.251725 9.167428 25 C 4.866890 4.342547 7.253156 5.534450 5.064560 26 C 9.114140 9.158358 2.509401 10.477518 10.520474 27 C 8.087812 7.571479 2.481297 9.393142 8.944834 28 C 10.304480 10.148411 3.777945 11.661777 11.525002 29 C 9.405511 8.736999 3.759523 10.694418 10.101092 30 C 10.439445 9.964179 4.269390 11.764696 11.339261 31 C 11.787759 11.184375 5.703649 13.099166 12.550641 32 H 2.731916 3.837787 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605663 5.458304 5.741873 34 H 2.887870 4.129996 4.747976 4.162402 5.119904 35 H 4.569597 3.850072 4.088661 5.593003 5.005582 36 H 3.391545 3.002031 5.344936 4.173270 3.848723 37 H 4.554642 4.627865 4.298091 5.514635 5.573661 38 H 4.021843 2.914375 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669595 4.803012 7.064689 4.354999 5.361140 43 H 7.567517 8.338519 2.208184 8.902140 9.583409 44 H 5.752689 4.892442 7.967898 6.315101 5.520072 45 H 9.242174 9.552526 2.738801 10.605500 10.886777 46 H 7.318867 6.606575 2.665639 8.581630 7.970598 47 H 11.238947 11.180441 4.653033 12.603908 12.554994 48 H 9.739572 8.813991 4.626657 10.975812 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046463 8.836927 0.000000 24 C 7.780531 2.537804 9.793663 0.000000 25 C 2.088642 7.682499 5.596329 7.929374 0.000000 26 C 8.848235 3.028594 11.093499 1.398904 9.073003 27 C 7.897163 3.766953 9.746084 1.398316 7.685920 28 C 9.869640 4.409652 12.195005 2.419412 9.880168 29 C 9.024006 4.948625 10.978591 2.418901 8.618946 30 C 9.952700 5.211612 12.147109 2.795073 9.676912 31 C 11.175452 6.622375 13.421364 4.229350 10.747258 32 H 4.942144 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834565 6.119974 4.612879 3.872317 34 H 2.647508 4.585004 5.105701 6.003155 4.137294 35 H 6.396330 4.855751 5.746911 4.889900 6.521386 36 H 6.154748 5.777782 4.339028 6.393329 6.578678 37 H 7.004298 4.627601 5.941662 5.361513 7.592478 38 H 3.701544 5.678124 5.130482 5.604606 3.168739 39 H 4.705654 7.289023 3.369156 7.430908 4.301061 40 H 4.995260 8.488580 2.159434 9.961149 6.273252 41 H 5.779847 9.434883 2.139224 9.848307 5.540070 42 H 1.080634 6.926515 5.144345 8.160135 3.147575 43 H 7.610358 1.079206 9.807587 2.942072 8.491258 44 H 3.132766 8.509975 6.183730 8.503890 1.080562 45 H 9.030878 2.733199 11.338007 2.159268 9.483379 46 H 7.265098 4.026326 8.837764 2.141366 6.942020 47 H 10.739003 5.071800 13.186828 3.402283 10.811052 48 H 9.323962 5.888742 11.129034 3.401798 8.685115 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808579 6.135684 8.073647 7.512905 8.385549 33 H 5.714970 4.877212 6.800952 6.111556 6.975168 34 H 7.044332 6.433036 8.253274 7.736654 8.562639 35 H 6.212235 4.690103 7.152685 5.873150 7.011001 36 H 7.674921 6.365839 8.732585 7.602653 8.704877 37 H 6.501404 5.569720 7.601661 6.818388 7.743725 38 H 6.939721 5.223799 7.781772 6.292904 7.503821 39 H 8.818120 7.022826 9.700396 8.095746 9.382639 40 H 11.127635 10.211733 12.360983 11.540404 12.554150 41 H 11.225878 9.498054 12.158842 10.577494 11.867477 42 H 9.157792 8.441486 10.260407 9.624703 10.476414 43 H 2.919314 4.307845 4.252979 5.307676 5.288931 44 H 9.647219 8.110025 10.342926 8.920557 10.012816 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292614 3.274575 0.000000 34 H 9.925547 2.612026 1.778364 0.000000 35 H 8.257591 3.057096 4.236963 4.729414 0.000000 36 H 9.988274 2.501875 4.715127 4.538870 1.774128 37 H 9.058905 2.479464 4.852995 4.875062 1.772712 38 H 8.669442 4.038252 2.590202 3.468253 3.464099 39 H 10.533626 4.296512 4.529729 4.590442 3.534869 40 H 13.915555 4.479596 6.133072 4.638600 6.465426 41 H 13.016408 5.775434 6.598262 6.122231 5.566823 42 H 11.746167 4.901636 3.585896 2.547583 6.828767 43 H 6.629018 5.152922 4.678672 5.370258 5.910133 44 H 10.984920 6.968269 4.767686 5.189341 7.121370 45 H 4.580976 6.840416 5.934072 7.074821 6.670487 46 H 4.598005 5.564149 4.373540 5.917199 3.842686 47 H 2.671442 8.952580 7.697099 9.098732 8.168271 48 H 2.673004 8.039932 6.590058 8.252865 6.095078 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136760 4.686484 2.431167 0.000000 40 H 4.982722 6.165453 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422508 7.178468 4.529586 5.371303 4.634893 43 H 6.812818 5.587282 6.673643 8.349923 9.327427 44 H 7.261958 8.341004 3.693475 4.687899 7.088114 45 H 7.980148 6.702322 7.475604 9.324007 11.166264 46 H 5.540297 4.967555 4.298675 6.001524 9.453423 47 H 9.715402 8.509962 8.816659 10.758856 13.264944 48 H 7.851229 7.238216 6.365961 8.066110 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592997 0.000000 44 H 5.807359 4.162743 9.320951 0.000000 45 H 11.662265 9.216760 2.261789 10.140032 0.000000 46 H 8.478395 7.876585 4.774542 7.340582 4.286961 47 H 13.210011 11.081688 4.705403 11.281271 2.454515 48 H 10.520677 10.016770 6.327687 8.865347 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422441170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2045 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 382. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000263 -0.000001388 -0.000000967 2 9 0.000000184 -0.000001135 -0.000000283 3 9 -0.000000083 0.000000394 0.000000004 4 8 -0.000000103 0.000000655 0.000000261 5 7 -0.000000030 -0.000000417 0.000001266 6 7 0.000000094 -0.000000046 -0.000000602 7 7 -0.000000239 0.000000099 0.000001817 8 7 -0.000000188 -0.000000484 0.000002401 9 7 -0.000000147 0.000001334 -0.000000090 10 6 -0.000000030 -0.000000004 0.000000083 11 6 0.000000088 -0.000000181 -0.000000745 12 6 0.000000014 -0.000000571 0.000000620 13 6 -0.000000035 0.000000091 0.000000010 14 6 0.000000042 0.000000457 -0.000001265 15 6 0.000000125 -0.000000471 -0.000000740 16 6 0.000000116 -0.000000464 -0.000000089 17 6 -0.000000102 0.000000772 0.000000197 18 6 0.000000160 -0.000000464 -0.000000718 19 6 0.000000069 -0.000000387 -0.000000111 20 6 -0.000000119 0.000000896 0.000000151 21 6 0.000000050 -0.000001042 0.000001725 22 6 0.000000246 -0.000001164 -0.000000914 23 6 -0.000000047 0.000000299 0.000000041 24 6 0.000000044 -0.000000097 -0.000000572 25 6 -0.000000149 0.000000020 0.000002200 26 6 0.000000134 -0.000000404 -0.000000713 27 6 -0.000000032 0.000000617 -0.000000329 28 6 0.000000066 -0.000000049 -0.000000615 29 6 -0.000000105 0.000000982 -0.000000162 30 6 -0.000000048 0.000000645 -0.000000306 31 6 -0.000000239 0.000000976 -0.000000139 32 1 0.000000176 -0.000000633 -0.000000933 33 1 0.000000011 -0.000000654 0.000000629 34 1 0.000000141 -0.000001139 0.000000401 35 1 -0.000000026 0.000000911 -0.000001099 36 1 0.000000022 0.000000653 -0.000001277 37 1 0.000000125 0.000000303 -0.000001825 38 1 -0.000000182 0.000000678 0.000000778 39 1 -0.000000218 0.000001226 0.000000291 40 1 0.000000142 -0.000000841 -0.000000240 41 1 -0.000000235 0.000001419 0.000000270 42 1 0.000000056 -0.000001415 0.000001578 43 1 0.000000325 -0.000001598 -0.000000935 44 1 -0.000000331 0.000000508 0.000002706 45 1 0.000000228 -0.000000985 -0.000000898 46 1 -0.000000103 0.000000901 -0.000000210 47 1 0.000000099 -0.000000347 -0.000000679 48 1 -0.000000229 0.000001547 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000017 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.82D-11 DEPred=-2.30D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.57959348D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39997 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 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3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 0.00000 0.00000 0.00000 0.00000 -0.90062 D31 1.26410 0.00000 0.00000 0.00000 0.00000 1.26410 D32 -2.97024 0.00000 0.00000 0.00000 0.00000 -2.97024 D33 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D34 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80524 D35 1.24360 0.00000 0.00000 0.00000 0.00000 1.24360 D36 1.19270 -0.00000 0.00000 0.00000 0.00000 1.19270 D37 -2.92576 0.00000 0.00000 0.00000 0.00000 -2.92576 D38 -0.87692 -0.00000 0.00000 0.00000 0.00000 -0.87691 D39 1.17505 -0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 -0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 0.00000 0.00000 0.00000 0.00000 -3.01252 D42 -3.05806 -0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00000 0.00000 1.13937 D44 -0.96244 0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 -0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 -0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14710 0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13955 0.00000 0.00000 0.00000 0.00000 1.13955 D51 -1.99548 0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07202 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 0.00000 0.00000 -1.02899 D63 1.94739 0.00000 0.00000 0.00000 0.00000 1.94740 D64 -1.22154 0.00000 0.00000 0.00000 0.00000 -1.22154 D65 -2.15747 0.00000 0.00000 0.00000 0.00000 -2.15747 D66 0.95678 0.00000 0.00000 0.00000 0.00000 0.95678 D67 -0.09108 0.00000 0.00000 0.00000 0.00000 -0.09108 D68 3.02317 0.00000 0.00000 0.00000 0.00000 3.02317 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D71 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 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0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D108 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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=-7.193697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756048 2.566269 2 9 0 -3.543384 -1.064386 1.751922 3 9 0 -7.013215 -1.084975 -1.384349 4 8 0 -0.862906 0.247607 -1.285229 5 7 0 -2.102865 2.038673 0.692626 6 7 0 1.537949 -1.033560 0.245865 7 7 0 -1.813324 2.731630 -0.432874 8 7 0 -3.461670 3.752070 0.709133 9 7 0 8.616647 1.011337 -1.643866 10 6 0 -1.550181 -0.226185 -0.152431 11 6 0 -0.892478 -1.580427 0.255443 12 6 0 -1.404841 0.801806 0.992783 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804407 -2.536401 -0.938005 15 6 0 0.471521 -1.408341 0.874422 16 6 0 -3.957969 -0.864481 0.476861 17 6 0 -3.518057 -0.274837 -1.772118 18 6 0 2.642584 -0.990284 1.071790 19 6 0 -5.295655 -1.082359 0.208404 20 6 0 -4.853717 -0.481102 -2.094471 21 6 0 -3.089152 2.662022 1.353778 22 6 0 2.397835 -1.348091 2.366200 23 6 0 -5.720261 -0.881235 -1.093543 24 6 0 3.937129 -0.570120 0.504538 25 6 0 -2.655612 3.746361 -0.377891 26 6 0 5.120672 -0.636238 1.247362 27 6 0 3.989588 -0.091539 -0.808282 28 6 0 6.324543 -0.230125 0.700022 29 6 0 5.189442 0.316214 -1.365543 30 6 0 6.364497 0.249921 -0.612534 31 6 0 7.610704 0.671250 -1.184026 32 1 0 -1.541914 -2.019584 1.017024 33 1 0 -0.345655 1.026706 1.126242 34 1 0 -1.811776 0.414562 1.925206 35 1 0 -0.142165 -2.124442 -1.698772 36 1 0 -1.790168 -2.697953 -1.378298 37 1 0 -0.409414 -3.502338 -0.615957 38 1 0 -1.040492 1.204228 -1.362700 39 1 0 -2.815918 0.030273 -2.537550 40 1 0 -5.977901 -1.396749 0.987567 41 1 0 -5.224072 -0.337083 -3.102019 42 1 0 -3.493217 2.294115 2.286058 43 1 0 3.083718 -1.388971 3.198413 44 1 0 -2.683383 4.505140 -1.146720 45 1 0 5.108755 -1.015555 2.262753 46 1 0 3.072986 -0.043793 -1.382704 47 1 0 7.237138 -0.285596 1.282043 48 1 0 5.221873 0.687766 -2.383261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099216 3.581365 6.179203 2.942334 0.000000 6 N 2.557396 5.299915 8.705323 3.122457 4.784740 7 N 5.971790 4.709159 6.520019 2.792880 1.353061 8 N 7.173330 4.928726 6.355560 4.797116 2.186860 9 N 9.348712 12.794779 15.771952 9.517028 11.019190 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691358 2.938083 6.376878 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111512 6.391804 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030997 4.306090 16 C 5.219907 1.355589 3.584306 3.731101 3.451995 17 C 6.257886 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223687 9.963737 4.401859 5.642484 19 C 6.516369 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972012 3.775045 6.077467 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148943 5.875995 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123984 5.187704 6.581998 25 C 7.105373 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689290 12.424109 6.557316 7.722847 27 C 4.970609 8.015407 11.062570 4.887657 6.626350 28 C 6.081071 9.958839 13.526683 7.471871 8.727468 29 C 6.287751 9.374801 12.282855 6.053269 7.770499 30 C 6.763469 10.270548 13.466285 7.258641 8.752102 31 C 8.193880 11.663872 14.730359 8.484797 9.987246 32 H 2.772095 2.336314 6.047746 3.301753 4.109665 33 H 3.316586 3.871643 7.430924 2.586452 2.073617 34 H 3.412149 2.283808 6.344819 3.351883 2.059544 35 H 4.371214 4.959768 6.956341 2.513384 5.186005 36 H 4.780916 3.942155 5.466439 3.089466 5.179008 37 H 3.808039 4.623010 7.074196 3.836100 5.939946 38 H 5.232232 4.594774 6.396432 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330193 3.869903 40 H 6.911908 2.573242 2.606734 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866590 3.401081 6.105779 4.884754 2.130107 43 H 2.453444 6.790889 11.092438 6.193324 6.702861 44 H 8.044873 6.337298 7.074836 4.632485 3.131080 45 H 4.439776 8.667344 12.658924 7.060063 7.987557 46 H 4.895007 7.392148 10.139799 3.947867 5.952570 47 H 6.782489 10.818824 14.519684 8.513865 9.642888 48 H 7.109290 9.848833 12.403138 6.198705 8.058400 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640029 12.606902 0.000000 10 C 3.216681 2.982711 4.496955 10.349890 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547741 2.433840 3.607640 10.364653 1.545770 13 C 4.662616 3.414852 4.395577 11.798537 1.534867 14 C 3.024352 5.387506 7.022747 10.091627 2.551549 15 C 1.293373 4.906007 6.490544 8.862262 2.557185 16 C 5.503368 4.284756 4.648957 12.889420 2.569216 17 C 5.496463 3.706553 4.730303 12.203349 2.549174 18 C 1.379944 5.997647 7.738434 6.860809 4.434168 19 C 6.833881 5.204265 5.194799 14.190370 3.858991 20 C 6.829039 4.725097 5.264764 13.560277 3.840554 21 C 6.024522 2.196521 1.320053 12.195752 3.602616 22 C 2.309579 6.497138 7.943004 7.766670 4.815496 23 C 7.382332 5.362223 5.460622 14.471752 4.324852 24 C 2.457184 6.696866 8.571197 5.386514 5.537190 25 C 6.389262 1.319905 1.353287 11.668199 4.129641 26 C 3.741226 7.889616 9.654198 4.826546 6.828459 27 C 2.830047 6.464133 8.520395 4.829514 5.580082 28 C 4.874756 8.733861 10.565412 3.505536 7.920730 29 C 4.213304 7.466113 9.536830 3.508047 6.869378 30 C 5.067518 8.547977 10.515009 2.591444 7.942323 31 C 6.467559 9.675831 11.647874 1.157166 9.262364 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927067 2.737090 4.160666 9.380649 2.157690 34 H 4.017200 3.305957 3.916625 11.038407 2.189877 35 H 2.791848 5.289301 7.165927 9.303381 2.824368 36 H 4.060107 5.511328 6.982413 11.051296 2.769472 37 H 3.260341 6.392718 7.981138 10.143946 3.499911 38 H 3.774061 1.948026 4.079963 9.663156 1.941808 39 H 5.275916 3.568219 4.980935 11.509330 2.712315 40 H 7.561086 6.033645 5.737532 15.024119 4.719589 41 H 7.577489 5.307970 5.861068 13.982487 4.712732 42 H 6.367765 3.225841 2.147864 12.796039 4.009181 43 H 3.351606 7.358439 8.687286 7.734498 5.835516 44 H 7.101840 2.100456 2.148729 11.838264 4.965702 45 H 4.101076 8.320035 9.929561 5.628078 7.127247 46 H 2.447083 5.699226 7.841307 5.649219 4.787537 47 H 5.840709 9.693062 11.449693 3.485115 8.903832 48 H 4.842165 7.581253 9.713742 3.489397 7.188367 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565001 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427129 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429183 22 C 3.916048 4.579156 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189353 6.518350 24 C 4.940432 5.536895 7.038968 5.331918 3.584671 25 C 5.646630 3.480457 4.222436 6.573719 6.157776 26 C 6.167120 6.686935 8.335229 6.594923 4.727561 27 C 5.213719 5.756889 7.038778 5.382989 4.116097 28 C 7.355702 7.803458 9.433179 7.669678 5.972979 29 C 6.573781 7.020119 8.305210 6.651799 5.500029 30 C 7.534404 7.952624 9.423994 7.698227 6.299844 31 C 8.913261 9.275537 10.725577 9.009087 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636637 6.450425 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089137 2.874171 3.928324 6.399856 5.605358 43 H 4.950541 5.459988 7.196489 5.791724 3.496410 44 H 6.496732 4.463948 5.020056 7.290913 7.000549 45 H 6.353202 6.880593 8.607986 6.893715 4.856510 46 H 4.557376 5.138960 6.185342 4.630878 3.704623 47 H 8.295851 8.714925 10.420353 8.640670 6.870247 48 H 7.035108 7.438011 8.547800 6.985705 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310490 6.802327 4.494544 4.988320 22 C 6.648287 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251723 9.167429 25 C 4.866888 4.342547 7.253155 5.534447 5.064559 26 C 9.114137 9.158357 2.509401 10.477515 10.520474 27 C 8.087812 7.571480 2.481297 9.393142 8.944836 28 C 10.304477 10.148411 3.777945 11.661774 11.525002 29 C 9.405510 8.737001 3.759523 10.694418 10.101094 30 C 10.439443 9.964179 4.269390 11.764695 11.339262 31 C 11.787757 11.184375 5.703649 13.099164 12.550642 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605659 5.458304 5.741873 34 H 2.887870 4.129996 4.747972 4.162402 5.119905 35 H 4.569600 3.850073 4.088662 5.593006 5.005584 36 H 3.391548 3.002030 5.344937 4.173273 3.848723 37 H 4.554644 4.627864 4.298093 5.514637 5.573661 38 H 4.021842 2.914375 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669593 4.803012 7.064685 4.354998 5.361141 43 H 7.567515 8.338519 2.208184 8.902138 9.583409 44 H 5.752688 4.892442 7.967898 6.315099 5.520071 45 H 9.242171 9.552525 2.738801 10.605497 10.886777 46 H 7.318869 6.606578 2.665639 8.581631 7.970601 47 H 11.238943 11.180440 4.653033 12.603905 12.554993 48 H 9.739572 8.813993 4.626657 10.975813 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046463 8.836926 0.000000 24 C 7.780526 2.537804 9.793663 0.000000 25 C 2.088642 7.682500 5.596327 7.929371 0.000000 26 C 8.848224 3.028593 11.093498 1.398904 9.072994 27 C 7.897162 3.766954 9.746085 1.398316 7.685922 28 C 9.869629 4.409652 12.195004 2.419412 9.880158 29 C 9.024004 4.948625 10.978592 2.418901 8.618946 30 C 9.952693 5.211613 12.147109 2.795073 9.676906 31 C 11.175444 6.622375 13.421364 4.229350 10.747251 32 H 4.942144 4.218151 4.817563 5.690650 6.035912 33 H 3.202001 3.834565 6.119974 4.612874 3.872318 34 H 2.647508 4.585002 5.105701 6.003150 4.137294 35 H 6.396329 4.855751 5.746914 4.889901 6.521385 36 H 6.154749 5.777781 4.339030 6.393330 6.578677 37 H 7.004298 4.627601 5.941663 5.361516 7.592478 38 H 3.701544 5.678127 5.130481 5.604606 3.168738 39 H 4.705655 7.289024 3.369156 7.430909 4.301062 40 H 4.995258 8.488578 2.159433 9.961147 6.273250 41 H 5.779848 9.434883 2.139224 9.848308 5.540070 42 H 1.080634 6.926512 5.144344 8.160128 3.147575 43 H 7.610358 1.079206 9.807585 2.942073 8.491260 44 H 3.132766 8.509976 6.183728 8.503888 1.080562 45 H 9.030864 2.733198 11.338005 2.159268 9.483367 46 H 7.265103 4.026327 8.837766 2.141366 6.942028 47 H 10.738988 5.071799 13.186826 3.402283 10.811039 48 H 9.323963 5.888742 11.129035 3.401798 8.685118 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808579 6.135684 8.073648 7.512904 8.385549 33 H 5.714961 4.877210 6.800942 6.111553 6.975161 34 H 7.044323 6.433034 8.253265 7.736650 8.562632 35 H 6.212239 4.690102 7.152689 5.873149 7.011003 36 H 7.674925 6.365838 8.732589 7.602652 8.704878 37 H 6.501411 5.569718 7.601668 6.818388 7.743728 38 H 6.939718 5.223801 7.781769 6.292905 7.503820 39 H 8.818121 7.022828 9.700397 8.095748 9.382640 40 H 11.127632 10.211733 12.360980 11.540404 12.554148 41 H 11.225879 9.498056 12.158843 10.577496 11.867479 42 H 9.157780 8.441484 10.260395 9.624700 10.476406 43 H 2.919313 4.307846 4.252979 5.307677 5.288932 44 H 9.647211 8.110028 10.342917 8.920558 10.012811 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292607 3.274576 0.000000 34 H 9.925540 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236961 4.729414 0.000000 36 H 9.988276 2.501875 4.715127 4.538871 1.774128 37 H 9.058909 2.479464 4.852995 4.875062 1.772712 38 H 8.669440 4.038252 2.590202 3.468253 3.464098 39 H 10.533628 4.296510 4.529729 4.590443 3.534869 40 H 13.915553 4.479596 6.133071 4.638600 6.465429 41 H 13.016410 5.775432 6.598263 6.122232 5.566824 42 H 11.746158 4.901636 3.585896 2.547583 6.828767 43 H 6.629019 5.152921 4.678674 5.370256 5.910132 44 H 10.984914 6.968268 4.767687 5.189341 7.121369 45 H 4.580976 6.840418 5.934061 7.074810 6.670493 46 H 4.598004 5.564148 4.373543 5.917200 3.842680 47 H 2.671442 8.952581 7.697087 9.098721 8.168276 48 H 2.673004 8.039931 6.590057 8.252863 6.095075 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136758 4.686483 2.431168 0.000000 40 H 4.982726 6.165455 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422509 7.178467 4.529586 5.371304 4.634891 43 H 6.812817 5.587281 6.673646 8.349924 9.327424 44 H 7.261956 8.341004 3.693475 4.687900 7.088111 45 H 7.980154 6.702332 7.475600 9.324007 11.166260 46 H 5.540293 4.967549 4.298681 6.001528 9.453424 47 H 9.715407 8.509971 8.816655 10.758856 13.264940 48 H 7.851227 7.238213 6.365964 8.066113 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479565 7.592996 0.000000 44 H 5.807359 4.162743 9.320954 0.000000 45 H 11.662265 9.216745 2.261786 10.140020 0.000000 46 H 8.478398 7.876589 4.774543 7.340590 4.286961 47 H 13.210012 11.081673 4.705402 11.281258 2.454515 48 H 10.520680 10.016770 6.327688 8.865351 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424020437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3342 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2579 208. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000251 -0.000001349 -0.000000958 2 9 0.000000169 -0.000001138 -0.000000301 3 9 -0.000000080 0.000000384 -0.000000006 4 8 -0.000000094 0.000000628 0.000000237 5 7 -0.000000061 -0.000000468 0.000001363 6 7 0.000000092 -0.000000102 -0.000000616 7 7 -0.000000167 0.000000118 0.000001681 8 7 -0.000000136 -0.000000608 0.000002369 9 7 -0.000000195 0.000001291 -0.000000075 10 6 -0.000000025 -0.000000018 0.000000079 11 6 0.000000107 -0.000000212 -0.000000744 12 6 0.000000026 -0.000000609 0.000000593 13 6 -0.000000042 0.000000096 0.000000016 14 6 0.000000044 0.000000453 -0.000001268 15 6 0.000000123 -0.000000461 -0.000000747 16 6 0.000000125 -0.000000470 -0.000000034 17 6 -0.000000128 0.000000792 0.000000170 18 6 0.000000175 -0.000000431 -0.000000719 19 6 0.000000055 -0.000000396 -0.000000137 20 6 -0.000000125 0.000000900 0.000000151 21 6 -0.000000040 -0.000000918 0.000001711 22 6 0.000000260 -0.000001166 -0.000000895 23 6 -0.000000029 0.000000294 0.000000060 24 6 0.000000063 -0.000000097 -0.000000530 25 6 -0.000000212 0.000000120 0.000002297 26 6 0.000000094 -0.000000450 -0.000000729 27 6 -0.000000083 0.000000650 -0.000000288 28 6 0.000000036 -0.000000138 -0.000000525 29 6 -0.000000185 0.000001021 -0.000000201 30 6 -0.000000064 0.000000624 -0.000000289 31 6 -0.000000042 0.000001071 -0.000000229 32 1 0.000000184 -0.000000635 -0.000000926 33 1 0.000000047 -0.000000638 0.000000632 34 1 0.000000123 -0.000001148 0.000000421 35 1 -0.000000029 0.000000914 -0.000001095 36 1 0.000000020 0.000000653 -0.000001277 37 1 0.000000122 0.000000312 -0.000001824 38 1 -0.000000179 0.000000710 0.000000780 39 1 -0.000000204 0.000001241 0.000000289 40 1 0.000000150 -0.000000848 -0.000000240 41 1 -0.000000236 0.000001419 0.000000274 42 1 0.000000060 -0.000001414 0.000001558 43 1 0.000000324 -0.000001593 -0.000000939 44 1 -0.000000320 0.000000482 0.000002720 45 1 0.000000233 -0.000001003 -0.000000917 46 1 -0.000000110 0.000000926 -0.000000213 47 1 0.000000131 -0.000000371 -0.000000680 48 1 -0.000000224 0.000001578 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000741 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 0.000000039 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 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.87129061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24874 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13132 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72203 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 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-0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000034 0.000004 NO Predicted change in Energy=-2.069931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756012 2.566285 2 9 0 -3.543390 -1.064393 1.751919 3 9 0 -7.013206 -1.085003 -1.384367 4 8 0 -0.862903 0.247612 -1.285219 5 7 0 -2.102880 2.038679 0.692624 6 7 0 1.537951 -1.033553 0.245872 7 7 0 -1.813332 2.731636 -0.432875 8 7 0 -3.461690 3.752073 0.709116 9 7 0 8.616655 1.011305 -1.643882 10 6 0 -1.550183 -0.226180 -0.152423 11 6 0 -0.892475 -1.580417 0.255458 12 6 0 -1.404854 0.801815 0.992789 13 6 0 -3.031913 -0.458065 -0.478802 14 6 0 -0.804402 -2.536397 -0.937986 15 6 0 0.471523 -1.408324 0.874434 16 6 0 -3.957970 -0.864490 0.476857 17 6 0 -3.518051 -0.274841 -1.772120 18 6 0 2.642588 -0.990270 1.071796 19 6 0 -5.295653 -1.082377 0.208394 20 6 0 -4.853709 -0.481114 -2.094479 21 6 0 -3.089175 2.662027 1.353766 22 6 0 2.397839 -1.348061 2.366211 23 6 0 -5.720254 -0.881254 -1.093555 24 6 0 3.937133 -0.570117 0.504538 25 6 0 -2.655622 3.746365 -0.377901 26 6 0 5.120687 -0.636297 1.247339 27 6 0 3.989582 -0.091484 -0.808264 28 6 0 6.324559 -0.230193 0.699995 29 6 0 5.189436 0.316262 -1.365528 30 6 0 6.364503 0.249907 -0.612542 31 6 0 7.610711 0.671227 -1.184038 32 1 0 -1.541909 -2.019573 1.017041 33 1 0 -0.345670 1.026719 1.126255 34 1 0 -1.811796 0.414571 1.925210 35 1 0 -0.142163 -2.124439 -1.698756 36 1 0 -1.790163 -2.697955 -1.378277 37 1 0 -0.409405 -3.502331 -0.615934 38 1 0 -1.040491 1.204233 -1.362693 39 1 0 -2.815910 0.030274 -2.537548 40 1 0 -5.977900 -1.396772 0.987554 41 1 0 -5.224061 -0.337097 -3.102028 42 1 0 -3.493247 2.294121 2.286043 43 1 0 3.083722 -1.388928 3.198424 44 1 0 -2.683389 4.505142 -1.146731 45 1 0 5.108778 -1.015661 2.262712 46 1 0 3.072971 -0.043693 -1.382669 47 1 0 7.237163 -0.285713 1.281997 48 1 0 5.221859 0.687855 -2.383231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416284 0.000000 3 F 8.729064 4.677216 0.000000 4 O 4.628538 4.258001 6.293800 0.000000 5 N 5.099211 3.581373 6.179206 2.942333 0.000000 6 N 2.557396 5.299920 8.705321 3.122455 4.784752 7 N 5.971780 4.709168 6.520028 2.792880 1.353061 8 N 7.173326 4.928738 6.355568 4.797115 2.186860 9 N 9.348711 12.794791 15.771950 9.517032 11.019219 10 C 3.870984 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355927 2.390868 3.841101 12 C 3.691353 2.938085 6.376877 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910167 14 C 3.908883 4.111500 6.391795 2.806190 5.027549 15 C 1.748212 4.124051 7.824825 3.030993 4.306093 16 C 5.219910 1.355589 3.584307 3.731102 3.452000 17 C 6.257887 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223695 9.963737 4.401856 5.642496 19 C 6.516374 2.335213 2.342410 4.863026 4.491021 20 C 7.393020 4.105110 2.352099 4.136723 4.656647 21 C 5.972011 3.775055 6.077469 4.213066 1.341063 22 C 1.717333 5.979633 10.134288 5.148937 5.875999 23 C 7.477737 3.587340 1.340824 4.990484 4.980145 24 C 3.983454 7.599901 11.123983 5.187703 6.582017 25 C 7.105365 5.335509 6.583588 4.034642 2.089913 26 C 4.708382 8.689309 12.424113 6.557324 7.722897 27 C 4.970607 8.015407 11.062564 4.887646 6.626338 28 C 6.081071 9.958858 13.526686 7.471879 8.727518 29 C 6.287749 9.374804 12.282849 6.053262 7.770495 30 C 6.763468 10.270559 13.466283 7.258643 8.752127 31 C 8.193879 11.663884 14.730357 8.484799 9.987273 32 H 2.772096 2.336309 6.047749 3.301753 4.109664 33 H 3.316574 3.871643 7.430924 2.586454 2.073617 34 H 3.412151 2.283809 6.344816 3.351883 2.059544 35 H 4.371217 4.959758 6.956328 2.513385 5.186006 36 H 4.780919 3.942138 5.466428 3.089472 5.179008 37 H 3.808045 4.622999 7.074189 3.836101 5.939947 38 H 5.232222 4.594777 6.396436 0.976045 2.459532 39 H 6.472755 4.486319 4.493435 2.330193 3.869898 40 H 6.911913 2.573242 2.606735 5.833754 5.187012 41 H 8.350656 5.187911 2.590514 4.760502 5.457606 42 H 5.866594 3.401091 6.105777 4.884753 2.130107 43 H 2.453445 6.790899 11.092444 6.193317 6.702863 44 H 8.044863 6.337310 7.074851 4.632484 3.131080 45 H 4.439775 8.667369 12.658929 7.060074 7.987627 46 H 4.895006 7.392138 10.139788 3.947843 5.952525 47 H 6.782488 10.818849 14.519690 8.513878 9.642954 48 H 7.109289 9.848829 12.403128 6.198692 8.058376 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.936370 2.250005 0.000000 9 N 7.606619 10.640052 12.606936 0.000000 10 C 3.216685 2.982713 4.496955 10.349899 0.000000 11 C 2.491210 4.462688 5.936508 10.037334 1.559778 12 C 3.547755 2.433840 3.607640 10.364679 1.545770 13 C 4.662617 3.414856 4.395579 11.798542 1.534867 14 C 3.024348 5.387508 7.022747 10.091620 2.551548 15 C 1.293373 4.906005 6.490547 8.862262 2.557185 16 C 5.503370 4.284764 4.648966 12.889427 2.569216 17 C 5.496462 3.706555 4.730301 12.203348 2.549174 18 C 1.379943 5.997652 7.738447 6.860808 4.434171 19 C 6.833882 5.204275 5.194809 14.190375 3.858990 20 C 6.829038 4.725101 5.264763 13.560275 3.840554 21 C 6.024536 2.196521 1.320053 12.195787 3.602616 22 C 2.309579 6.497135 7.943010 7.766668 4.815497 23 C 7.382331 5.362230 5.460628 14.471752 4.324852 24 C 2.457184 6.696877 8.571218 5.386514 5.537195 25 C 6.389269 1.319905 1.353287 11.668226 4.129642 26 C 3.741222 7.889659 9.654257 4.826546 6.828473 27 C 2.830051 6.464111 8.520377 4.829514 5.580078 28 C 4.874754 8.733905 10.565472 3.505536 7.920745 29 C 4.213307 7.466099 9.536820 3.508047 6.869377 30 C 5.067518 8.547996 10.515037 2.591444 7.942331 31 C 6.467559 9.675852 11.647906 1.157166 9.262372 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927084 2.737089 4.160666 9.380680 2.157690 34 H 4.017218 3.305957 3.916625 11.038437 2.189877 35 H 2.791844 5.289303 7.165926 9.303375 2.824367 36 H 4.060103 5.511332 6.982412 11.051290 2.769472 37 H 3.260333 6.392719 7.981138 10.143932 3.499911 38 H 3.774061 1.948025 4.079961 9.663165 1.941808 39 H 5.275914 3.568216 4.980928 11.509327 2.712315 40 H 7.561088 6.033655 5.737547 15.024125 4.719588 41 H 7.577486 5.307972 5.861065 13.982481 4.712732 42 H 6.367783 3.225841 2.147864 12.796079 4.009181 43 H 3.351606 7.358432 8.687288 7.734494 5.835516 44 H 7.101845 2.100456 2.148729 11.838288 4.965704 45 H 4.101069 8.320098 9.929646 5.628079 7.127266 46 H 2.447091 5.699168 7.841250 5.649220 4.787521 47 H 5.840705 9.693124 11.449776 3.485115 8.903851 48 H 4.842170 7.581217 9.713706 3.489397 7.188360 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080928 0.000000 15 C 1.507727 2.901640 3.874055 2.487046 0.000000 16 C 3.155761 3.092112 1.391419 3.839537 4.480427 17 C 3.565003 3.642734 1.393762 3.629642 4.919932 18 C 3.675779 4.427143 5.906568 4.279190 2.219739 19 C 4.431505 4.393605 2.446737 4.857952 5.814652 20 C 4.735192 4.803304 2.435136 4.685995 6.167030 21 C 4.902051 2.535277 3.618916 6.123391 5.429188 22 C 3.916048 4.579162 6.194222 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189345 6.518351 24 C 4.940432 5.536914 7.038971 5.331912 3.584671 25 C 5.646631 3.480457 4.222441 6.573721 6.157775 26 C 6.167116 6.686977 8.335240 6.594900 4.727559 27 C 5.213723 5.756884 7.038772 5.383002 4.116100 28 C 7.355698 7.803499 9.433189 7.669657 5.972976 29 C 6.573784 7.020121 8.305206 6.651809 5.500030 30 C 7.534403 7.952647 9.423998 7.698221 6.299844 31 C 8.913261 9.275562 10.725582 9.009080 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143346 2.580824 34 H 2.759203 1.088562 2.833629 4.233313 3.104935 35 H 2.162840 4.171542 3.551865 1.089514 2.740572 36 H 2.173435 4.244856 2.714425 1.091641 3.442830 37 H 2.164816 4.701551 4.020436 1.092139 2.717001 38 H 3.224066 2.417229 2.740485 3.772059 3.757177 39 H 3.754306 3.879386 2.126868 3.632157 4.951606 40 H 5.141132 5.074107 3.422018 5.636624 6.450426 41 H 5.619714 5.714104 3.420740 5.390119 7.028475 42 H 5.089139 2.874172 3.928323 6.399855 5.605367 43 H 4.950542 5.459991 7.196492 5.791725 3.496411 44 H 6.496733 4.463948 5.020062 7.290915 7.000548 45 H 6.353193 6.880649 8.608000 6.893678 4.856504 46 H 4.557384 5.138930 6.185329 4.630912 3.704628 47 H 8.295846 8.714977 10.420367 8.640641 6.870244 48 H 7.035114 7.438000 8.547792 6.985726 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628509 6.822988 0.000000 19 C 1.381645 2.781082 7.985588 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736321 4.310486 6.802344 4.494550 4.988317 22 C 6.648293 7.298995 1.365074 7.994784 8.557704 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900637 7.800650 1.474503 9.251727 9.167427 25 C 4.866898 4.342548 7.253162 5.534460 5.064563 26 C 9.114150 9.158361 2.509400 10.477525 10.520476 27 C 8.087809 7.571472 2.481297 9.393138 8.944828 28 C 10.304490 10.148414 3.777945 11.661784 11.525004 29 C 9.405509 8.736994 3.759523 10.694416 10.101086 30 C 10.439449 9.964178 4.269389 11.764699 11.339259 31 C 11.787763 11.184374 5.703649 13.099169 12.550639 32 H 2.731915 3.837791 4.309579 3.952574 4.797544 33 H 4.128813 4.489837 3.605675 5.458304 5.741873 34 H 2.887869 4.129993 4.747992 4.162400 5.119901 35 H 4.569589 3.850067 4.088658 5.592994 5.005575 36 H 3.391534 3.002031 5.344934 4.173258 3.848720 37 H 4.554635 4.627865 4.298085 5.514627 5.573659 38 H 4.021845 2.914377 4.930279 5.079695 4.232793 39 H 3.345376 1.082579 6.622996 3.863588 2.147196 40 H 2.150408 3.863338 8.630478 1.082310 3.406048 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669597 4.803006 7.064707 4.355000 5.361134 43 H 7.567522 8.338520 2.208184 8.902145 9.583411 44 H 5.752699 4.892445 7.967901 6.315113 5.520078 45 H 9.242188 9.552532 2.738799 10.605511 10.886781 46 H 7.318858 6.606563 2.665640 8.581621 7.970588 47 H 11.238960 11.180447 4.653032 12.603919 12.554997 48 H 9.739566 8.813982 4.626657 10.975806 10.147263 21 22 23 24 25 21 C 0.000000 22 C 6.871184 0.000000 23 C 5.046464 8.836930 0.000000 24 C 7.780549 2.537804 9.793663 0.000000 25 C 2.088642 7.682499 5.596337 7.929385 0.000000 26 C 8.848283 3.028595 11.093503 1.398904 9.073044 27 C 7.897151 3.766951 9.746079 1.398316 7.685898 28 C 9.869688 4.409652 12.195008 2.419412 9.880209 29 C 9.024000 4.948622 10.978587 2.418900 8.618930 30 C 9.952724 5.211611 12.147109 2.795072 9.676927 31 C 11.175477 6.622373 13.421364 4.229349 10.747275 32 H 4.942144 4.218152 4.817567 5.690649 6.035913 33 H 3.202001 3.834568 6.119973 4.612897 3.872317 34 H 2.647508 4.585016 5.105698 6.003174 4.137295 35 H 6.396329 4.855751 5.746902 4.889895 6.521386 36 H 6.154745 5.777781 4.339019 6.393325 6.578680 37 H 7.004297 4.627600 5.941656 5.361505 7.592479 38 H 3.701542 5.678120 5.130485 5.604607 3.168737 39 H 4.705647 7.289022 3.369156 7.430905 4.301057 40 H 4.995267 8.488585 2.159434 9.961152 6.273265 41 H 5.779842 9.434884 2.139224 9.848304 5.540072 42 H 1.080634 6.926529 5.144342 8.160157 3.147575 43 H 7.610365 1.079206 9.807590 2.942071 8.491255 44 H 3.132766 8.509972 6.183740 8.503897 1.080562 45 H 9.030947 2.733202 11.338013 2.159267 9.483440 46 H 7.265056 4.026323 8.837755 2.141366 6.941965 47 H 10.739068 5.071801 13.186834 3.402282 10.811111 48 H 9.323937 5.888739 11.129026 3.401798 8.685076 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808574 6.135687 8.073643 7.512907 8.385549 33 H 5.715011 4.877207 6.800991 6.111558 6.975189 34 H 7.044370 6.433036 8.253311 7.736658 8.562660 35 H 6.212216 4.690117 7.152668 5.873160 7.010996 36 H 7.674903 6.365851 8.732569 7.602662 8.704873 37 H 6.501373 5.569736 7.601633 6.818399 7.743715 38 H 6.939736 5.223783 7.781788 6.292893 7.503826 39 H 8.818122 7.022818 9.700397 8.095739 9.382636 40 H 11.127644 10.211731 12.360991 11.540403 12.554153 41 H 11.225877 9.498047 12.158841 10.577487 11.867473 42 H 9.157845 8.441479 10.260459 9.624702 10.476441 43 H 2.919317 4.307840 4.252980 5.307670 5.288928 44 H 9.647258 8.109999 10.342965 8.920537 10.012828 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292637 3.274570 0.000000 34 H 9.925569 2.612023 1.778364 0.000000 35 H 8.257586 3.057096 4.236968 4.729416 0.000000 36 H 9.988270 2.501875 4.715128 4.538867 1.774128 37 H 9.058896 2.479464 4.852996 4.875062 1.772712 38 H 8.669447 4.038252 2.590203 3.468253 3.464100 39 H 10.533624 4.296516 4.529729 4.590440 3.534867 40 H 13.915559 4.479595 6.133072 4.638598 6.465415 41 H 13.016403 5.775439 6.598262 6.122228 5.566817 42 H 11.746196 4.901636 3.585897 2.547584 6.828767 43 H 6.629015 5.152923 4.678672 5.370268 5.910134 44 H 10.984935 6.968270 4.767685 5.189341 7.121370 45 H 4.580977 6.840407 5.934126 7.074872 6.670456 46 H 4.598004 5.564156 4.373510 5.917180 3.842720 47 H 2.671442 8.952574 7.697148 9.098779 8.168246 48 H 2.673004 8.039937 6.590046 8.252857 6.095099 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973578 4.807043 0.000000 39 H 3.136766 4.686488 2.431168 0.000000 40 H 4.982708 6.165443 6.055319 4.945805 0.000000 41 H 4.509615 6.275370 4.785733 2.500558 4.291371 42 H 6.422504 7.178468 4.529585 5.371296 4.634897 43 H 6.812819 5.587283 6.673636 8.349921 9.327434 44 H 7.261961 8.341005 3.693474 4.687897 7.088128 45 H 7.980118 6.702273 7.475628 9.324010 11.166276 46 H 5.540325 4.967596 4.298638 6.001511 9.453415 47 H 9.715379 8.509922 8.816683 10.758860 13.264956 48 H 7.851248 7.238242 6.365939 8.066100 11.880340 41 42 43 44 45 41 H 0.000000 42 H 6.241020 0.000000 43 H 10.479566 7.593011 0.000000 44 H 5.807364 4.162743 9.320945 0.000000 45 H 11.662266 9.216834 2.261799 10.140091 0.000000 46 H 8.478385 7.876550 4.774535 7.340521 4.286961 47 H 13.210012 11.081758 4.705406 11.281329 2.454516 48 H 10.520667 10.016751 6.327680 8.865302 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418128628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2491 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000424 -0.000001401 -0.000000919 2 9 0.000000203 -0.000001149 -0.000000119 3 9 0.000000084 0.000000424 0.000000071 4 8 -0.000000195 0.000000728 0.000000378 5 7 0.000000085 -0.000000572 0.000001096 6 7 -0.000000095 -0.000000041 -0.000000702 7 7 -0.000000207 0.000000180 0.000001764 8 7 -0.000000218 -0.000000485 0.000002355 9 7 -0.000000219 0.000001356 -0.000000072 10 6 0.000000036 0.000000064 -0.000000166 11 6 0.000000074 -0.000000189 -0.000000738 12 6 0.000000016 -0.000000623 0.000000631 13 6 0.000000063 0.000000136 0.000000118 14 6 0.000000075 0.000000501 -0.000001249 15 6 0.000000212 -0.000000414 -0.000000885 16 6 -0.000000018 -0.000000440 -0.000000302 17 6 -0.000000133 0.000000753 0.000000220 18 6 0.000000009 -0.000000493 -0.000000642 19 6 0.000000129 -0.000000372 -0.000000082 20 6 -0.000000158 0.000000866 0.000000229 21 6 -0.000000069 -0.000000805 0.000001879 22 6 0.000000243 -0.000001232 -0.000000764 23 6 -0.000000209 0.000000299 -0.000000149 24 6 0.000000075 -0.000000064 -0.000000650 25 6 -0.000000163 -0.000000034 0.000002233 26 6 0.000000123 -0.000000466 -0.000000612 27 6 -0.000000053 0.000000602 -0.000000308 28 6 0.000000184 0.000000011 -0.000000633 29 6 -0.000000071 0.000000983 -0.000000207 30 6 -0.000000103 0.000000681 -0.000000357 31 6 -0.000000102 0.000000943 -0.000000147 32 1 0.000000149 -0.000000659 -0.000000927 33 1 0.000000046 -0.000000653 0.000000638 34 1 0.000000144 -0.000001138 0.000000436 35 1 -0.000000040 0.000000892 -0.000001085 36 1 0.000000043 0.000000647 -0.000001273 37 1 0.000000132 0.000000307 -0.000001826 38 1 -0.000000180 0.000000554 0.000000808 39 1 -0.000000206 0.000001226 0.000000278 40 1 0.000000105 -0.000000838 -0.000000244 41 1 -0.000000215 0.000001417 0.000000306 42 1 0.000000067 -0.000001492 0.000001611 43 1 0.000000273 -0.000001604 -0.000000974 44 1 -0.000000315 0.000000474 0.000002718 45 1 0.000000218 -0.000000943 -0.000000896 46 1 -0.000000132 0.000000852 -0.000000212 47 1 0.000000097 -0.000000300 -0.000000675 48 1 -0.000000210 0.000001511 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000742 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 0.000000060 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= 5.68D-11 DEPred=-2.07D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.02925225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.440935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756062 2.566266 2 9 0 -3.543387 -1.064379 1.751923 3 9 0 -7.013216 -1.084965 -1.384350 4 8 0 -0.862904 0.247604 -1.285228 5 7 0 -2.102859 2.038671 0.692628 6 7 0 1.537947 -1.033563 0.245865 7 7 0 -1.813318 2.731630 -0.432871 8 7 0 -3.461667 3.752067 0.709135 9 7 0 8.616640 1.011350 -1.643867 10 6 0 -1.550180 -0.226187 -0.152431 11 6 0 -0.892479 -1.580431 0.255443 12 6 0 -1.404836 0.801803 0.992784 13 6 0 -3.031913 -0.458061 -0.478801 14 6 0 -0.804410 -2.536404 -0.938006 15 6 0 0.471520 -1.408347 0.874420 16 6 0 -3.957970 -0.864475 0.476862 17 6 0 -3.518055 -0.274837 -1.772118 18 6 0 2.642583 -0.990289 1.071789 19 6 0 -5.295657 -1.082350 0.208404 20 6 0 -4.853716 -0.481099 -2.094472 21 6 0 -3.089148 2.662019 1.353780 22 6 0 2.397835 -1.348103 2.366198 23 6 0 -5.720261 -0.881227 -1.093544 24 6 0 3.937127 -0.570121 0.504538 25 6 0 -2.655607 3.746360 -0.377888 26 6 0 5.120668 -0.636222 1.247367 27 6 0 3.989588 -0.091553 -0.808287 28 6 0 6.324538 -0.230106 0.700027 29 6 0 5.189440 0.316203 -1.365548 30 6 0 6.364493 0.249927 -0.612534 31 6 0 7.610699 0.671260 -1.184026 32 1 0 -1.541916 -2.019587 1.017023 33 1 0 -0.345649 1.026701 1.126240 34 1 0 -1.811771 0.414559 1.925207 35 1 0 -0.142168 -2.124445 -1.698773 36 1 0 -1.790170 -2.697955 -1.378299 37 1 0 -0.409417 -3.502341 -0.615958 38 1 0 -1.040489 1.204226 -1.362700 39 1 0 -2.815914 0.030271 -2.537550 40 1 0 -5.977905 -1.396736 0.987567 41 1 0 -5.224070 -0.337081 -3.102020 42 1 0 -3.493213 2.294110 2.286059 43 1 0 3.083719 -1.388989 3.198410 44 1 0 -2.683378 4.505139 -1.146716 45 1 0 5.108751 -1.015526 2.262762 46 1 0 3.072987 -0.043821 -1.382713 47 1 0 7.237131 -0.285562 1.282052 48 1 0 5.221872 0.687744 -2.383270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.729061 4.677215 0.000000 4 O 4.628548 4.258002 6.293798 0.000000 5 N 5.099221 3.581360 6.179202 2.942333 0.000000 6 N 2.557396 5.299917 8.705322 3.122454 4.784735 7 N 5.971795 4.709155 6.520019 2.792881 1.353061 8 N 7.173335 4.928715 6.355554 4.797115 2.186860 9 N 9.348712 12.794777 15.771946 9.517021 11.019177 10 C 3.870989 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087568 6.355928 2.390869 3.841099 12 C 3.691362 2.938082 6.376879 2.406277 1.451609 13 C 5.019704 2.367564 4.130835 2.419274 2.910165 14 C 3.908877 4.111517 6.391805 2.806187 5.027549 15 C 1.748212 4.124052 7.824825 3.030997 4.306089 16 C 5.219911 1.355589 3.584306 3.731101 3.451992 17 C 6.257887 3.611493 3.608715 2.749515 3.664706 18 C 2.536378 6.223689 9.963736 4.401858 5.642480 19 C 6.516373 2.335213 2.342410 4.863025 4.491013 20 C 7.393019 4.105110 2.352099 4.136721 4.656649 21 C 5.972017 3.775035 6.077463 4.213066 1.341063 22 C 1.717333 5.979628 10.134285 5.148943 5.875995 23 C 7.477736 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599892 11.123982 5.187701 6.581991 25 C 7.105378 5.335490 6.583572 4.034642 2.089913 26 C 4.708383 8.689290 12.424108 6.557311 7.722832 27 C 4.970609 8.015408 11.062567 4.887656 6.626349 28 C 6.081072 9.958837 13.526680 7.471865 8.727452 29 C 6.287751 9.374802 12.282851 6.053266 7.770496 30 C 6.763470 10.270547 13.466281 7.258636 8.752091 31 C 8.193881 11.663870 14.730354 8.484791 9.987235 32 H 2.772096 2.336319 6.047746 3.301753 4.109664 33 H 3.316592 3.871643 7.430925 2.586450 2.073617 34 H 3.412152 2.283808 6.344823 3.351883 2.059544 35 H 4.371212 4.959772 6.956341 2.513384 5.186005 36 H 4.780914 3.942160 5.466441 3.089467 5.179009 37 H 3.808034 4.623017 7.074199 3.836100 5.939946 38 H 5.232235 4.594773 6.396431 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330192 3.869906 40 H 6.911912 2.573242 2.606734 5.833754 5.187002 41 H 8.350654 5.187911 2.590514 4.760499 5.457610 42 H 5.866594 3.401068 6.105773 4.884752 2.130107 43 H 2.453444 6.790893 11.092439 6.193326 6.702864 44 H 8.044878 6.337291 7.074831 4.632485 3.131079 45 H 4.439776 8.667343 12.658923 7.060057 7.987538 46 H 4.895007 7.392150 10.139796 3.947869 5.952579 47 H 6.782489 10.818822 14.519681 8.513858 9.642868 48 H 7.109290 9.848834 12.403133 6.198703 8.058402 6 7 8 9 10 6 N 0.000000 7 N 5.086092 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606619 10.640015 12.606889 0.000000 10 C 3.216679 2.982712 4.496953 10.349885 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547736 2.433840 3.607639 10.364643 1.545770 13 C 4.662614 3.414851 4.395572 11.798532 1.534867 14 C 3.024354 5.387507 7.022745 10.091629 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284754 4.648949 12.889416 2.569217 17 C 5.496460 3.706555 4.730301 12.203342 2.549173 18 C 1.379944 5.997644 7.738431 6.860809 4.434166 19 C 6.833880 5.204263 5.194789 14.190366 3.858991 20 C 6.829037 4.725099 5.264761 13.560271 3.840554 21 C 6.024517 2.196521 1.320053 12.195740 3.602614 22 C 2.309579 6.497139 7.943006 7.766671 4.815497 23 C 7.382331 5.362222 5.460615 14.471747 4.324852 24 C 2.457185 6.696859 8.571191 5.386514 5.537187 25 C 6.389258 1.319905 1.353287 11.668185 4.129640 26 C 3.741227 7.889600 9.654183 4.826546 6.828454 27 C 2.830046 6.464133 8.520398 4.829514 5.580081 28 C 4.874757 8.733844 10.565395 3.505536 7.920725 29 C 4.213303 7.466110 9.536830 3.508047 6.869376 30 C 5.067518 8.547966 10.514999 2.591444 7.942319 31 C 6.467559 9.675818 11.647863 1.157166 9.262359 32 H 3.324528 4.974928 6.090338 10.929921 2.141021 33 H 2.927061 2.737089 4.160668 9.380638 2.157689 34 H 4.017195 3.305957 3.916624 11.038397 2.189878 35 H 2.791850 5.289302 7.165925 9.303383 2.824368 36 H 4.060108 5.511330 6.982411 11.051298 2.769474 37 H 3.260343 6.392719 7.981136 10.143950 3.499912 38 H 3.774058 1.948027 4.079963 9.663147 1.941808 39 H 5.275912 3.568223 4.980936 11.509322 2.712314 40 H 7.561087 6.033641 5.737521 15.024116 4.719589 41 H 7.577486 5.307972 5.861067 13.982479 4.712732 42 H 6.367760 3.225841 2.147865 12.796028 4.009178 43 H 3.351606 7.358442 8.687290 7.734500 5.835517 44 H 7.101837 2.100456 2.148729 11.838249 4.965701 45 H 4.101078 8.320015 9.929540 5.628078 7.127242 46 H 2.447080 5.699237 7.841319 5.649220 4.787538 47 H 5.840710 9.693041 11.449670 3.485115 8.903825 48 H 4.842164 7.581255 9.713747 3.489397 7.188366 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839550 4.480428 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675779 4.427125 5.906565 4.279194 2.219739 19 C 4.431509 4.393605 2.446737 4.857966 5.814652 20 C 4.735190 4.803307 2.435136 4.685998 6.167029 21 C 4.902048 2.535276 3.618912 6.123390 5.429182 22 C 3.916048 4.579156 6.194220 4.752283 2.437154 23 C 5.061238 5.080182 2.790017 5.189354 6.518350 24 C 4.940432 5.536889 7.038966 5.331920 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157775 26 C 6.167121 6.686923 8.335226 6.594930 4.727563 27 C 5.213718 5.756887 7.038776 5.382985 4.116096 28 C 7.355703 7.803446 9.433174 7.669684 5.972979 29 C 6.573779 7.020115 8.305207 6.651796 5.500028 30 C 7.534403 7.952615 9.423990 7.698229 6.299844 31 C 8.913260 9.275528 10.725572 9.009089 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171539 3.551872 1.089514 2.740572 36 H 2.173435 4.244858 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772056 3.757182 39 H 3.754300 3.879389 2.126869 3.632150 4.951605 40 H 5.141138 5.074106 3.422019 5.636641 6.450427 41 H 5.619711 5.714107 3.420740 5.390118 7.028473 42 H 5.089134 2.874171 3.928319 6.399853 5.605356 43 H 4.950541 5.459989 7.196490 5.791722 3.496410 44 H 6.496732 4.463947 5.020054 7.290913 7.000549 45 H 6.353205 6.880578 8.607982 6.893726 4.856512 46 H 4.557372 5.138965 6.185342 4.630868 3.704620 47 H 8.295853 8.714909 10.420347 8.640679 6.870248 48 H 7.035105 7.438011 8.547797 6.985699 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822986 0.000000 19 C 1.381645 2.781081 7.985584 0.000000 20 C 2.749745 1.389405 8.153464 2.420755 0.000000 21 C 3.736308 4.310490 6.802324 4.494537 4.988319 22 C 6.648289 7.298994 1.365074 7.994780 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800647 1.474503 9.251723 9.167426 25 C 4.866882 4.342547 7.253152 5.534441 5.064558 26 C 9.114135 9.158353 2.509402 10.477514 10.520470 27 C 8.087811 7.571477 2.481296 9.393141 8.944833 28 C 10.304475 10.148405 3.777946 11.661772 11.524998 29 C 9.405509 8.736996 3.759523 10.694416 10.101089 30 C 10.439441 9.964174 4.269390 11.764692 11.339257 31 C 11.787754 11.184369 5.703650 13.099161 12.550636 32 H 2.731918 3.837784 4.309581 3.952575 4.797537 33 H 4.128814 4.489837 3.605655 5.458305 5.741873 34 H 2.887872 4.129998 4.747966 4.162404 5.119907 35 H 4.569602 3.850071 4.088662 5.593008 5.005582 36 H 3.391552 3.002029 5.344937 4.173277 3.848723 37 H 4.554648 4.627863 4.298093 5.514641 5.573661 38 H 4.021841 2.914375 4.930279 5.079689 4.232789 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669584 4.803010 7.064681 4.354989 5.361138 43 H 7.567518 8.338519 2.208185 8.902140 9.583409 44 H 5.752682 4.892441 7.967895 6.315092 5.520070 45 H 9.242169 9.552521 2.738802 10.605496 10.886774 46 H 7.318869 6.606575 2.665639 8.581631 7.970597 47 H 11.238940 11.180434 4.653034 12.603903 12.554988 48 H 9.739571 8.813988 4.626657 10.975811 10.147269 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046459 8.836927 0.000000 24 C 7.780520 2.537805 9.793662 0.000000 25 C 2.088642 7.682502 5.596323 7.929365 0.000000 26 C 8.848209 3.028593 11.093496 1.398904 9.072978 27 C 7.897163 3.766955 9.746082 1.398316 7.685924 28 C 9.869613 4.409653 12.195000 2.419412 9.880140 29 C 9.024002 4.948626 10.978589 2.418901 8.618944 30 C 9.952683 5.211614 12.147105 2.795073 9.676895 31 C 11.175433 6.622376 13.421360 4.229350 10.747238 32 H 4.942141 4.218151 4.817564 5.690651 6.035911 33 H 3.202003 3.834566 6.119974 4.612866 3.872318 34 H 2.647508 4.585001 5.105705 6.003143 4.137294 35 H 6.396328 4.855750 5.746914 4.889903 6.521385 36 H 6.154747 5.777780 4.339032 6.393332 6.578677 37 H 7.004296 4.627598 5.941665 5.361518 7.592477 38 H 3.701543 5.678128 5.130480 5.604601 3.168738 39 H 4.705656 7.289022 3.369156 7.430905 4.301064 40 H 4.995250 8.488581 2.159433 9.961148 6.273242 41 H 5.779848 9.434882 2.139223 9.848304 5.540071 42 H 1.080634 6.926513 5.144339 8.160122 3.147575 43 H 7.610362 1.079206 9.807587 2.942073 8.491264 44 H 3.132766 8.509979 6.183723 8.503881 1.080562 45 H 9.030843 2.733198 11.338004 2.159268 9.483345 46 H 7.265113 4.026328 8.837764 2.141366 6.942040 47 H 10.738967 5.071800 13.186823 3.402283 10.811015 48 H 9.323966 5.888744 11.129032 3.401798 8.685122 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383407 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808582 6.135683 8.073650 7.512903 8.385550 33 H 5.714947 4.877209 6.800928 6.111549 6.975150 34 H 7.044311 6.433031 8.253252 7.736646 8.562623 35 H 6.212245 4.690098 7.152695 5.873146 7.011005 36 H 7.674930 6.365834 8.732594 7.602649 8.704880 37 H 6.501421 5.569714 7.601677 6.818385 7.743732 38 H 6.939709 5.223800 7.781759 6.292902 7.503812 39 H 8.818115 7.022824 9.700390 8.095743 9.382634 40 H 11.127632 10.211733 12.360979 11.540403 12.554147 41 H 11.225874 9.498051 12.158838 10.577490 11.867472 42 H 9.157766 8.441485 10.260380 9.624698 10.476397 43 H 2.919313 4.307848 4.252980 5.307679 5.288933 44 H 9.647195 8.110030 10.342898 8.920557 10.012799 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153532 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292596 3.274577 0.000000 34 H 9.925530 2.612027 1.778364 0.000000 35 H 8.257595 3.057096 4.236960 4.729413 0.000000 36 H 9.988278 2.501875 4.715127 4.538872 1.774128 37 H 9.058913 2.479464 4.852994 4.875061 1.772712 38 H 8.669431 4.038252 2.590201 3.468253 3.464098 39 H 10.533621 4.296508 4.529729 4.590445 3.534865 40 H 13.915551 4.479599 6.133072 4.638602 6.465432 41 H 13.016403 5.775430 6.598263 6.122235 5.566821 42 H 11.746148 4.901631 3.585897 2.547582 6.828764 43 H 6.629021 5.152922 4.678676 5.370256 5.910130 44 H 10.984901 6.968267 4.767686 5.189341 7.121369 45 H 4.580976 6.840422 5.934042 7.074794 6.670503 46 H 4.598005 5.564145 4.373550 5.917204 3.842670 47 H 2.671442 8.952584 7.697069 9.098705 8.168284 48 H 2.673004 8.039929 6.590057 8.252862 6.095069 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136755 4.686480 2.431168 0.000000 40 H 4.982731 6.165462 6.055314 4.945804 0.000000 41 H 4.509613 6.275368 4.785729 2.500557 4.291370 42 H 6.422506 7.178464 4.529585 5.371304 4.634880 43 H 6.812815 5.587277 6.673648 8.349923 9.327428 44 H 7.261957 8.341003 3.693475 4.687902 7.088103 45 H 7.980163 6.702348 7.475589 9.324002 11.166261 46 H 5.540284 4.967536 4.298686 6.001524 9.453425 47 H 9.715415 8.509984 8.816642 10.758849 13.264939 48 H 7.851221 7.238206 6.365963 8.066107 11.880345 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592999 0.000000 44 H 5.807359 4.162743 9.320959 0.000000 45 H 11.662262 9.216725 2.261784 10.139998 0.000000 46 H 8.478394 7.876597 4.774545 7.340604 4.286961 47 H 13.210006 11.081653 4.705402 11.281234 2.454515 48 H 10.520673 10.016773 6.327691 8.865356 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426745392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000145 -0.000001364 -0.000000992 2 9 0.000000209 -0.000001144 -0.000000309 3 9 -0.000000175 0.000000376 -0.000000033 4 8 -0.000000003 0.000000574 0.000000120 5 7 -0.000000061 -0.000000387 0.000001497 6 7 0.000000198 -0.000000021 -0.000000524 7 7 -0.000000255 0.000000101 0.000001669 8 7 -0.000000038 -0.000000545 0.000002340 9 7 -0.000000169 0.000001284 -0.000000057 10 6 -0.000000023 -0.000000083 0.000000269 11 6 0.000000082 -0.000000162 -0.000000777 12 6 0.000000055 -0.000000622 0.000000611 13 6 -0.000000073 0.000000055 -0.000000044 14 6 0.000000016 0.000000425 -0.000001294 15 6 0.000000158 -0.000000520 -0.000000624 16 6 0.000000136 -0.000000489 0.000000002 17 6 -0.000000149 0.000000787 0.000000105 18 6 0.000000201 -0.000000488 -0.000000743 19 6 -0.000000021 -0.000000399 -0.000000167 20 6 -0.000000160 0.000000902 0.000000134 21 6 0.000000012 -0.000001085 0.000001594 22 6 0.000000249 -0.000001119 -0.000000987 23 6 0.000000124 0.000000322 0.000000164 24 6 0.000000055 -0.000000096 -0.000000541 25 6 -0.000000257 0.000000124 0.000002339 26 6 0.000000161 -0.000000348 -0.000000755 27 6 -0.000000045 0.000000630 -0.000000400 28 6 -0.000000059 -0.000000111 -0.000000533 29 6 -0.000000170 0.000000962 -0.000000126 30 6 -0.000000015 0.000000620 -0.000000287 31 6 -0.000000195 0.000001069 -0.000000224 32 1 0.000000199 -0.000000613 -0.000000925 33 1 -0.000000007 -0.000000629 0.000000625 34 1 0.000000113 -0.000001150 0.000000404 35 1 -0.000000021 0.000000931 -0.000001099 36 1 -0.000000007 0.000000659 -0.000001282 37 1 0.000000111 0.000000300 -0.000001821 38 1 -0.000000173 0.000000785 0.000000764 39 1 -0.000000196 0.000001228 0.000000300 40 1 0.000000187 -0.000000846 -0.000000226 41 1 -0.000000238 0.000001422 0.000000247 42 1 0.000000042 -0.000001345 0.000001571 43 1 0.000000359 -0.000001589 -0.000000935 44 1 -0.000000336 0.000000500 0.000002717 45 1 0.000000232 -0.000001018 -0.000000886 46 1 -0.000000070 0.000000925 -0.000000209 47 1 0.000000121 -0.000000377 -0.000000654 48 1 -0.000000247 0.000001571 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002717 RMS 0.000000742 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 0.000000044 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= -3.59D-11 DEPred=-3.44D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.00336294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 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0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.263813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756049 2.566269 2 9 0 -3.543383 -1.064388 1.751921 3 9 0 -7.013216 -1.084976 -1.384348 4 8 0 -0.862905 0.247606 -1.285229 5 7 0 -2.102864 2.038673 0.692626 6 7 0 1.537949 -1.033560 0.245865 7 7 0 -1.813324 2.731630 -0.432875 8 7 0 -3.461669 3.752071 0.709132 9 7 0 8.616647 1.011338 -1.643865 10 6 0 -1.550181 -0.226185 -0.152431 11 6 0 -0.892478 -1.580427 0.255443 12 6 0 -1.404841 0.801806 0.992783 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804408 -2.536401 -0.938005 15 6 0 0.471521 -1.408341 0.874422 16 6 0 -3.957968 -0.864482 0.476861 17 6 0 -3.518057 -0.274837 -1.772118 18 6 0 2.642584 -0.990284 1.071790 19 6 0 -5.295654 -1.082360 0.208405 20 6 0 -4.853718 -0.481102 -2.094471 21 6 0 -3.089151 2.662023 1.353777 22 6 0 2.397835 -1.348092 2.366200 23 6 0 -5.720261 -0.881235 -1.093542 24 6 0 3.937129 -0.570120 0.504538 25 6 0 -2.655611 3.746362 -0.377892 26 6 0 5.120672 -0.636239 1.247362 27 6 0 3.989588 -0.091538 -0.808281 28 6 0 6.324543 -0.230126 0.700022 29 6 0 5.189442 0.316216 -1.365542 30 6 0 6.364497 0.249921 -0.612533 31 6 0 7.610704 0.671251 -1.184025 32 1 0 -1.541914 -2.019584 1.017024 33 1 0 -0.345654 1.026706 1.126241 34 1 0 -1.811777 0.414562 1.925205 35 1 0 -0.142165 -2.124442 -1.698772 36 1 0 -1.790168 -2.697952 -1.378298 37 1 0 -0.409416 -3.502338 -0.615957 38 1 0 -1.040493 1.204227 -1.362702 39 1 0 -2.815918 0.030274 -2.537550 40 1 0 -5.977900 -1.396750 0.987568 41 1 0 -5.224074 -0.337083 -3.102018 42 1 0 -3.493215 2.294117 2.286058 43 1 0 3.083718 -1.388972 3.198413 44 1 0 -2.683383 4.505140 -1.146722 45 1 0 5.108755 -1.015557 2.262752 46 1 0 3.072986 -0.043792 -1.382704 47 1 0 7.237138 -0.285597 1.282044 48 1 0 5.221873 0.687768 -2.383260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628546 4.258001 6.293800 0.000000 5 N 5.099217 3.581367 6.179203 2.942334 0.000000 6 N 2.557396 5.299914 8.705323 3.122457 4.784739 7 N 5.971791 4.709160 6.520019 2.792880 1.353061 8 N 7.173331 4.928728 6.355562 4.797116 2.186860 9 N 9.348712 12.794777 15.771952 9.517028 11.019189 10 C 3.870987 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691359 2.938083 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111510 6.391803 2.806187 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223685 9.963736 4.401859 5.642484 19 C 6.516368 2.335213 2.342410 4.863026 4.491016 20 C 7.393017 4.105110 2.352099 4.136723 4.656648 21 C 5.972013 3.775048 6.077468 4.213067 1.341063 22 C 1.717333 5.979623 10.134284 5.148943 5.875995 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599890 11.123984 5.187704 6.581998 25 C 7.105374 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689289 12.424109 6.557316 7.722847 27 C 4.970609 8.015406 11.062570 4.887657 6.626349 28 C 6.081071 9.958837 13.526683 7.471871 8.727468 29 C 6.287751 9.374800 12.282856 6.053269 7.770498 30 C 6.763469 10.270547 13.466285 7.258641 8.752101 31 C 8.193880 11.663871 14.730359 8.484796 9.987245 32 H 2.772095 2.336312 6.047745 3.301753 4.109665 33 H 3.316587 3.871642 7.430924 2.586452 2.073617 34 H 3.412150 2.283808 6.344819 3.351883 2.059544 35 H 4.371213 4.959766 6.956341 2.513384 5.186005 36 H 4.780916 3.942153 5.466439 3.089465 5.179008 37 H 3.808038 4.623008 7.074195 3.836100 5.939946 38 H 5.232233 4.594774 6.396432 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330194 3.869903 40 H 6.911906 2.573242 2.606734 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760501 5.457608 42 H 5.866591 3.401084 6.105780 4.884755 2.130107 43 H 2.453444 6.790888 11.092438 6.193325 6.702862 44 H 8.044874 6.337300 7.074837 4.632485 3.131080 45 H 4.439775 8.667343 12.658923 7.060063 7.987557 46 H 4.895007 7.392146 10.139799 3.947867 5.952569 47 H 6.782489 10.818823 14.519684 8.513865 9.642888 48 H 7.109290 9.848832 12.403138 6.198704 8.058398 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640028 12.606900 0.000000 10 C 3.216681 2.982711 4.496955 10.349890 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559777 12 C 3.547741 2.433840 3.607640 10.364653 1.545770 13 C 4.662615 3.414852 4.395578 11.798537 1.534867 14 C 3.024353 5.387506 7.022748 10.091628 2.551548 15 C 1.293373 4.906007 6.490544 8.862262 2.557185 16 C 5.503367 4.284757 4.648960 12.889419 2.569216 17 C 5.496463 3.706553 4.730304 12.203350 2.549174 18 C 1.379943 5.997648 7.738434 6.860809 4.434168 19 C 6.833880 5.204266 5.194801 14.190370 3.858991 20 C 6.829040 4.725097 5.264765 13.560278 3.840554 21 C 6.024521 2.196521 1.320054 12.195751 3.602616 22 C 2.309579 6.497139 7.943004 7.766669 4.815496 23 C 7.382332 5.362223 5.460623 14.471752 4.324852 24 C 2.457184 6.696866 8.571197 5.386514 5.537190 25 C 6.389262 1.319905 1.353287 11.668198 4.129642 26 C 3.741226 7.889616 9.654198 4.826546 6.828459 27 C 2.830047 6.464132 8.520394 4.829514 5.580082 28 C 4.874756 8.733861 10.565412 3.505536 7.920730 29 C 4.213304 7.466112 9.536828 3.508047 6.869378 30 C 5.067518 8.547977 10.515008 2.591444 7.942323 31 C 6.467559 9.675831 11.647873 1.157166 9.262364 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927066 2.737091 4.160666 9.380649 2.157690 34 H 4.017200 3.305957 3.916625 11.038407 2.189878 35 H 2.791849 5.289301 7.165928 9.303382 2.824368 36 H 4.060107 5.511327 6.982413 11.051297 2.769472 37 H 3.260342 6.392718 7.981138 10.143947 3.499911 38 H 3.774061 1.948026 4.079963 9.663157 1.941808 39 H 5.275917 3.568218 4.980936 11.509331 2.712315 40 H 7.561085 6.033645 5.737535 15.024118 4.719589 41 H 7.577489 5.307969 5.861068 13.982489 4.712732 42 H 6.367765 3.225841 2.147864 12.796038 4.009182 43 H 3.351606 7.358440 8.687286 7.734497 5.835516 44 H 7.101840 2.100456 2.148729 11.838263 4.965703 45 H 4.101076 8.320036 9.929561 5.628078 7.127247 46 H 2.447084 5.699225 7.841305 5.649220 4.787537 47 H 5.840708 9.693063 11.449693 3.485115 8.903832 48 H 4.842165 7.581251 9.713740 3.489397 7.188367 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839545 4.480425 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427130 5.906566 4.279194 2.219739 19 C 4.431506 4.393605 2.446737 4.857961 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429184 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189353 6.518350 24 C 4.940432 5.536895 7.038968 5.331919 3.584671 25 C 5.646630 3.480457 4.222437 6.573719 6.157776 26 C 6.167120 6.686935 8.335229 6.594924 4.727561 27 C 5.213719 5.756888 7.038777 5.382990 4.116098 28 C 7.355702 7.803458 9.433179 7.669679 5.972978 29 C 6.573781 7.020118 8.305210 6.651800 5.500029 30 C 7.534404 7.952624 9.423994 7.698228 6.299844 31 C 8.913261 9.275537 10.725577 9.009088 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141135 5.074106 3.422019 5.636635 6.450424 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928326 6.399857 5.605359 43 H 4.950541 5.459988 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353201 6.880593 8.607986 6.893715 4.856510 46 H 4.557376 5.138959 6.185342 4.630879 3.704623 47 H 8.295851 8.714925 10.420353 8.640671 6.870247 48 H 7.035108 7.438010 8.547800 6.985706 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310491 6.802327 4.494546 4.988321 22 C 6.648286 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251723 9.167429 25 C 4.866890 4.342548 7.253155 5.534449 5.064560 26 C 9.114136 9.158358 2.509401 10.477515 10.520474 27 C 8.087811 7.571481 2.481297 9.393142 8.944837 28 C 10.304477 10.148411 3.777945 11.661774 11.525003 29 C 9.405510 8.737001 3.759523 10.694418 10.101095 30 C 10.439443 9.964180 4.269390 11.764695 11.339263 31 C 11.787756 11.184376 5.703649 13.099164 12.550643 32 H 2.731914 3.837785 4.309580 3.952572 4.797538 33 H 4.128813 4.489837 3.605660 5.458304 5.741873 34 H 2.887870 4.129996 4.747972 4.162401 5.119904 35 H 4.569599 3.850073 4.088662 5.593005 5.005584 36 H 3.391546 3.002029 5.344937 4.173272 3.848723 37 H 4.554642 4.627864 4.298093 5.514635 5.573661 38 H 4.021842 2.914375 4.930282 5.079691 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669596 4.803013 7.064685 4.355000 5.361142 43 H 7.567515 8.338520 2.208184 8.902137 9.583409 44 H 5.752689 4.892442 7.967898 6.315100 5.520072 45 H 9.242170 9.552525 2.738801 10.605496 10.886777 46 H 7.318868 6.606578 2.665639 8.581631 7.970601 47 H 11.238943 11.180440 4.653033 12.603905 12.554994 48 H 9.739572 8.813994 4.626657 10.975812 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046464 8.836925 0.000000 24 C 7.780525 2.537804 9.793663 0.000000 25 C 2.088642 7.682500 5.596328 7.929371 0.000000 26 C 8.848223 3.028593 11.093498 1.398904 9.072994 27 C 7.897161 3.766954 9.746085 1.398316 7.685921 28 C 9.869628 4.409652 12.195004 2.419412 9.880158 29 C 9.024002 4.948625 10.978592 2.418901 8.618945 30 C 9.952692 5.211613 12.147109 2.795073 9.676905 31 C 11.175442 6.622375 13.421365 4.229350 10.747250 32 H 4.942144 4.218151 4.817563 5.690650 6.035912 33 H 3.202001 3.834566 6.119973 4.612873 3.872318 34 H 2.647508 4.585003 5.105701 6.003150 4.137295 35 H 6.396330 4.855751 5.746914 4.889901 6.521386 36 H 6.154749 5.777781 4.339029 6.393331 6.578677 37 H 7.004298 4.627601 5.941662 5.361517 7.592478 38 H 3.701544 5.678128 5.130481 5.604606 3.168738 39 H 4.705655 7.289025 3.369156 7.430910 4.301062 40 H 4.995260 8.488576 2.159434 9.961146 6.273252 41 H 5.779848 9.434884 2.139224 9.848309 5.540071 42 H 1.080634 6.926513 5.144346 8.160128 3.147575 43 H 7.610359 1.079206 9.807585 2.942073 8.491261 44 H 3.132766 8.509977 6.183729 8.503887 1.080562 45 H 9.030864 2.733198 11.338005 2.159268 9.483367 46 H 7.265101 4.026327 8.837766 2.141366 6.942026 47 H 10.738988 5.071799 13.186826 3.402283 10.811039 48 H 9.323961 5.888742 11.129036 3.401798 8.685116 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808579 6.135684 8.073648 7.512904 8.385549 33 H 5.714961 4.877210 6.800942 6.111552 6.975160 34 H 7.044324 6.433034 8.253265 7.736650 8.562632 35 H 6.212239 4.690103 7.152689 5.873150 7.011004 36 H 7.674925 6.365839 8.732589 7.602653 8.704879 37 H 6.501412 5.569720 7.601669 6.818390 7.743730 38 H 6.939719 5.223801 7.781770 6.292905 7.503820 39 H 8.818122 7.022829 9.700398 8.095749 9.382641 40 H 11.127631 10.211732 12.360979 11.540403 12.554147 41 H 11.225879 9.498057 12.158844 10.577497 11.867480 42 H 9.157780 8.441483 10.260394 9.624698 10.476405 43 H 2.919313 4.307846 4.252979 5.307676 5.288931 44 H 9.647211 8.110027 10.342917 8.920557 10.012810 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292606 3.274575 0.000000 34 H 9.925540 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236961 4.729414 0.000000 36 H 9.988277 2.501875 4.715126 4.538871 1.774128 37 H 9.058911 2.479464 4.852995 4.875062 1.772712 38 H 8.669440 4.038251 2.590203 3.468254 3.464098 39 H 10.533629 4.296510 4.529729 4.590443 3.534870 40 H 13.915553 4.479594 6.133071 4.638599 6.465428 41 H 13.016411 5.775432 6.598263 6.122231 5.566825 42 H 11.746157 4.901637 3.585896 2.547583 6.828768 43 H 6.629018 5.152921 4.678674 5.370257 5.910132 44 H 10.984913 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840417 5.934061 7.074810 6.670493 46 H 4.598004 5.564148 4.373542 5.917200 3.842682 47 H 2.671442 8.952580 7.697087 9.098722 8.168276 48 H 2.673004 8.039931 6.590056 8.252862 6.095077 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982725 6.165453 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422510 7.178468 4.529587 5.371305 4.634894 43 H 6.812817 5.587281 6.673647 8.349925 9.327423 44 H 7.261956 8.341004 3.693475 4.687899 7.088113 45 H 7.980154 6.702332 7.475601 9.324008 11.166259 46 H 5.540294 4.967551 4.298681 6.001529 9.453424 47 H 9.715407 8.509971 8.816656 10.758858 13.264939 48 H 7.851228 7.238215 6.365963 8.066114 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479566 7.592996 0.000000 44 H 5.807359 4.162743 9.320955 0.000000 45 H 11.662266 9.216745 2.261786 10.140021 0.000000 46 H 8.478399 7.876587 4.774543 7.340589 4.286961 47 H 13.210013 11.081672 4.705402 11.281259 2.454515 48 H 10.520681 10.016768 6.327688 8.865349 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423663566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3040 2458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2431 768. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000357 -0.000001387 -0.000000968 2 9 0.000000164 -0.000001131 -0.000000216 3 9 -0.000000045 0.000000407 0.000000012 4 8 -0.000000196 0.000000678 0.000000283 5 7 -0.000000113 -0.000000463 0.000001245 6 7 -0.000000057 -0.000000110 -0.000000671 7 7 -0.000000115 0.000000150 0.000001707 8 7 -0.000000195 -0.000000576 0.000002398 9 7 -0.000000134 0.000001347 -0.000000123 10 6 0.000000010 0.000000015 -0.000000003 11 6 0.000000112 -0.000000217 -0.000000699 12 6 0.000000027 -0.000000597 0.000000566 13 6 -0.000000016 0.000000099 0.000000083 14 6 0.000000064 0.000000479 -0.000001254 15 6 0.000000106 -0.000000398 -0.000000857 16 6 0.000000108 -0.000000429 -0.000000193 17 6 -0.000000126 0.000000779 0.000000205 18 6 0.000000132 -0.000000387 -0.000000618 19 6 0.000000052 -0.000000369 -0.000000127 20 6 -0.000000109 0.000000885 0.000000165 21 6 -0.000000023 -0.000000872 0.000001810 22 6 0.000000260 -0.000001244 -0.000000818 23 6 -0.000000080 0.000000280 0.000000024 24 6 0.000000064 -0.000000095 -0.000000574 25 6 -0.000000166 -0.000000004 0.000002253 26 6 0.000000156 -0.000000432 -0.000000669 27 6 -0.000000043 0.000000623 -0.000000328 28 6 0.000000107 0.000000027 -0.000000702 29 6 0.000000021 0.000000969 -0.000000163 30 6 -0.000000004 0.000000663 -0.000000352 31 6 -0.000000345 0.000000934 -0.000000045 32 1 0.000000188 -0.000000658 -0.000000927 33 1 0.000000050 -0.000000644 0.000000640 34 1 0.000000133 -0.000001137 0.000000416 35 1 -0.000000038 0.000000897 -0.000001094 36 1 0.000000037 0.000000650 -0.000001276 37 1 0.000000128 0.000000305 -0.000001827 38 1 -0.000000149 0.000000650 0.000000789 39 1 -0.000000200 0.000001225 0.000000285 40 1 0.000000135 -0.000000833 -0.000000237 41 1 -0.000000230 0.000001408 0.000000288 42 1 0.000000058 -0.000001452 0.000001571 43 1 0.000000314 -0.000001611 -0.000000957 44 1 -0.000000317 0.000000478 0.000002711 45 1 0.000000205 -0.000000937 -0.000000885 46 1 -0.000000128 0.000000838 -0.000000236 47 1 0.000000067 -0.000000290 -0.000000665 48 1 -0.000000224 0.000001488 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000738 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 0.000000062 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= 3.23D-11 DEPred=-3.26D-12 R=-9.89D+00 Trust test=-9.89D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.48454958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21046 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 0.00000 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-0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.410348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756097 2.566248 2 9 0 -3.543384 -1.064374 1.751923 3 9 0 -7.013223 -1.084937 -1.384339 4 8 0 -0.862906 0.247606 -1.285234 5 7 0 -2.102849 2.038665 0.692639 6 7 0 1.537946 -1.033569 0.245856 7 7 0 -1.813311 2.731631 -0.432856 8 7 0 -3.461660 3.752058 0.709159 9 7 0 8.616637 1.011368 -1.643857 10 6 0 -1.550178 -0.226189 -0.152436 11 6 0 -0.892481 -1.580437 0.255427 12 6 0 -1.404826 0.801795 0.992783 13 6 0 -3.031914 -0.458056 -0.478802 14 6 0 -0.804414 -2.536402 -0.938027 15 6 0 0.471519 -1.408361 0.874407 16 6 0 -3.957970 -0.864466 0.476864 17 6 0 -3.518058 -0.274829 -1.772117 18 6 0 2.642581 -0.990301 1.071782 19 6 0 -5.295658 -1.082333 0.208410 20 6 0 -4.853721 -0.481084 -2.094467 21 6 0 -3.089138 2.662007 1.353796 22 6 0 2.397833 -1.348133 2.366186 23 6 0 -5.720266 -0.881208 -1.093537 24 6 0 3.937125 -0.570125 0.504537 25 6 0 -2.655601 3.746359 -0.377866 26 6 0 5.120652 -0.636142 1.247397 27 6 0 3.989600 -0.091632 -0.808315 28 6 0 6.324521 -0.230021 0.700059 29 6 0 5.189453 0.316129 -1.365574 30 6 0 6.364490 0.249934 -0.612530 31 6 0 7.610696 0.671272 -1.184018 32 1 0 -1.541919 -2.019597 1.017005 33 1 0 -0.345638 1.026690 1.126234 34 1 0 -1.811754 0.414546 1.925207 35 1 0 -0.142170 -2.124440 -1.698792 36 1 0 -1.790175 -2.697947 -1.378322 37 1 0 -0.409425 -3.502343 -0.615987 38 1 0 -1.040489 1.204228 -1.362700 39 1 0 -2.815919 0.030276 -2.537551 40 1 0 -5.977906 -1.396715 0.987575 41 1 0 -5.224077 -0.337064 -3.102014 42 1 0 -3.493200 2.294090 2.286073 43 1 0 3.083716 -1.389035 3.198398 44 1 0 -2.683375 4.505143 -1.146689 45 1 0 5.108724 -1.015380 2.262816 46 1 0 3.073010 -0.043960 -1.382764 47 1 0 7.237102 -0.285411 1.282109 48 1 0 5.221895 0.687611 -2.383317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628553 4.258001 6.293798 0.000000 5 N 5.099225 3.581350 6.179199 2.942334 0.000000 6 N 2.557395 5.299915 8.705323 3.122457 4.784727 7 N 5.971802 4.709147 6.520015 2.792883 1.353061 8 N 7.173339 4.928696 6.355537 4.797114 2.186860 9 N 9.348714 12.794769 15.771948 9.517020 11.019161 10 C 3.870991 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087573 6.355929 2.390869 3.841099 12 C 3.691366 2.938079 6.376879 2.406276 1.451609 13 C 5.019703 2.367564 4.130835 2.419274 2.910163 14 C 3.908874 4.111528 6.391811 2.806185 5.027548 15 C 1.748212 4.124052 7.824825 3.031001 4.306088 16 C 5.219908 1.355589 3.584306 3.731101 3.451985 17 C 6.257885 3.611493 3.608715 2.749514 3.664709 18 C 2.536379 6.223684 9.963736 4.401861 5.642472 19 C 6.516369 2.335213 2.342410 4.863024 4.491006 20 C 7.393016 4.105110 2.352099 4.136720 4.656650 21 C 5.972019 3.775017 6.077451 4.213065 1.341063 22 C 1.717332 5.979623 10.134282 5.148948 5.875993 23 C 7.477732 3.587340 1.340824 4.990482 4.980139 24 C 3.983456 7.599886 11.123983 5.187703 6.581979 25 C 7.105385 5.335476 6.583561 4.034643 2.089913 26 C 4.708383 8.689271 12.424104 6.557300 7.722778 27 C 4.970611 8.015416 11.062575 4.887673 6.626383 28 C 6.081072 9.958820 13.526677 7.471855 8.727402 29 C 6.287753 9.374807 12.282859 6.053280 7.770523 30 C 6.763471 10.270541 13.466283 7.258636 8.752077 31 C 8.193882 11.663863 14.730356 8.484790 9.987219 32 H 2.772095 2.336326 6.047744 3.301753 4.109665 33 H 3.316603 3.871643 7.430924 2.586448 2.073617 34 H 3.412149 2.283806 6.344826 3.351882 2.059544 35 H 4.371210 4.959781 6.956350 2.513383 5.186005 36 H 4.780911 3.942174 5.466449 3.089462 5.179009 37 H 3.808029 4.623029 7.074204 3.836099 5.939946 38 H 5.232243 4.594770 6.396428 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330191 3.869913 40 H 6.911909 2.573242 2.606734 5.833753 5.186992 41 H 8.350651 5.187911 2.590514 4.760498 5.457614 42 H 5.866593 3.401046 6.105760 4.884750 2.130106 43 H 2.453443 6.790887 11.092435 6.193333 6.702865 44 H 8.044886 6.337278 7.074818 4.632486 3.131079 45 H 4.439777 8.667317 12.658916 7.060039 7.987454 46 H 4.895009 7.392170 10.139809 3.947906 5.952658 47 H 6.782489 10.818798 14.519674 8.513841 9.642794 48 H 7.109292 9.848846 12.403145 6.198725 8.058457 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936348 2.250005 0.000000 9 N 7.606618 10.640002 12.606875 0.000000 10 C 3.216677 2.982713 4.496950 10.349880 0.000000 11 C 2.491210 4.462689 5.936502 10.037332 1.559778 12 C 3.547726 2.433840 3.607639 10.364627 1.545770 13 C 4.662613 3.414851 4.395565 11.798529 1.534867 14 C 3.024357 5.387508 7.022742 10.091633 2.551549 15 C 1.293372 4.906009 6.490541 8.862262 2.557185 16 C 5.503367 4.284748 4.648933 12.889412 2.569217 17 C 5.496461 3.706560 4.730299 12.203343 2.549173 18 C 1.379944 5.997641 7.738425 6.860810 4.434164 19 C 6.833881 5.204256 5.194770 14.190364 3.858991 20 C 6.829038 4.725101 5.264754 13.560273 3.840553 21 C 6.024509 2.196522 1.320053 12.195724 3.602611 22 C 2.309579 6.497141 7.943006 7.766673 4.815497 23 C 7.382332 5.362219 5.460601 14.471747 4.324853 24 C 2.457185 6.696851 8.571181 5.386515 5.537184 25 C 6.389255 1.319905 1.353287 11.668173 4.129639 26 C 3.741231 7.889549 9.654122 4.826546 6.828438 27 C 2.830041 6.464175 8.520443 4.829514 5.580092 28 C 4.874760 8.733795 10.565337 3.505536 7.920710 29 C 4.213300 7.466144 9.536869 3.508046 6.869384 30 C 5.067518 8.547955 10.514987 2.591444 7.942315 31 C 6.467559 9.675806 11.647850 1.157166 9.262355 32 H 3.324528 4.974929 6.090334 10.929921 2.141021 33 H 2.927049 2.737088 4.160670 9.380618 2.157689 34 H 4.017181 3.305956 3.916624 11.038376 2.189878 35 H 2.791854 5.289304 7.165924 9.303387 2.824369 36 H 4.060111 5.511330 6.982407 11.051301 2.769473 37 H 3.260349 6.392720 7.981133 10.143958 3.499912 38 H 3.774058 1.948030 4.079963 9.663143 1.941807 39 H 5.275913 3.568232 4.980941 11.509325 2.712314 40 H 7.561087 6.033632 5.737497 15.024113 4.719589 41 H 7.577487 5.307977 5.861064 13.982484 4.712731 42 H 6.367749 3.225841 2.147865 12.796010 4.009173 43 H 3.351606 7.358449 8.687295 7.734505 5.835518 44 H 7.101835 2.100456 2.148729 11.838239 4.965701 45 H 4.101087 8.319935 9.929441 5.628077 7.127219 46 H 2.447070 5.699330 7.841416 5.649219 4.787566 47 H 5.840714 9.692968 11.449582 3.485115 8.903804 48 H 4.842158 7.581322 9.713824 3.489396 7.188382 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901632 3.874054 2.487046 0.000000 16 C 3.155768 3.092110 1.391419 3.839558 4.480427 17 C 3.564998 3.642739 1.393762 3.629640 4.919930 18 C 3.675780 4.427115 5.906563 4.279198 2.219740 19 C 4.431511 4.393604 2.446737 4.857974 5.814652 20 C 4.735188 4.803308 2.435136 4.685998 6.167028 21 C 4.902045 2.535276 3.618906 6.123387 5.429179 22 C 3.916048 4.579152 6.194218 4.752283 2.437154 23 C 5.061239 5.080182 2.790017 5.189360 6.518350 24 C 4.940433 5.536875 7.038964 5.331925 3.584672 25 C 5.646628 3.480457 4.222429 6.573718 6.157776 26 C 6.167127 6.686879 8.335214 6.594958 4.727566 27 C 5.213713 5.756909 7.038786 5.382964 4.116094 28 C 7.355707 7.803405 9.433163 7.669708 5.972982 29 C 6.573775 7.020130 8.305215 6.651779 5.500026 30 C 7.534403 7.952600 9.423988 7.698234 6.299844 31 C 8.913260 9.275512 10.725570 9.009093 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802580 1.090993 3.463624 4.143342 2.580821 34 H 2.759201 1.088562 2.833635 4.233314 3.104917 35 H 2.162840 4.171538 3.551877 1.089514 2.740572 36 H 2.173435 4.244859 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717001 38 H 3.224066 2.417229 2.740481 3.772055 3.757185 39 H 3.754296 3.879393 2.126869 3.632143 4.951604 40 H 5.141142 5.074104 3.422019 5.636652 6.450427 41 H 5.619708 5.714109 3.420740 5.390116 7.028472 42 H 5.089129 2.874170 3.928311 6.399848 5.605350 43 H 4.950540 5.459989 7.196489 5.791720 3.496410 44 H 6.496732 4.463947 5.020050 7.290912 7.000552 45 H 6.353216 6.880511 8.607965 6.893773 4.856520 46 H 4.557362 5.139022 6.185363 4.630818 3.704615 47 H 8.295859 8.714852 10.420331 8.640714 6.870252 48 H 7.035098 7.438046 8.547812 6.985665 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822986 0.000000 19 C 1.381645 2.781081 7.985582 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736293 4.310488 6.802315 4.494521 4.988315 22 C 6.648285 7.298993 1.365074 7.994776 8.557700 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900628 7.800648 1.474503 9.251721 9.167428 25 C 4.866871 4.342548 7.253149 5.534427 5.064555 26 C 9.114122 9.158347 2.509403 10.477504 10.520466 27 C 8.087820 7.571487 2.481297 9.393149 8.944842 28 C 10.304462 10.148400 3.777947 11.661763 11.524994 29 C 9.405515 8.737005 3.759524 10.694422 10.101097 30 C 10.439437 9.964175 4.269391 11.764691 11.339259 31 C 11.787750 11.184370 5.703650 13.099159 12.550638 32 H 2.731919 3.837779 4.309581 3.952575 4.797532 33 H 4.128813 4.489838 3.605644 5.458304 5.741874 34 H 2.887873 4.130003 4.747951 4.162406 5.119912 35 H 4.569610 3.850073 4.088667 5.593018 5.005586 36 H 3.391563 3.002026 5.344941 4.173289 3.848723 37 H 4.554656 4.627860 4.298100 5.514650 5.573660 38 H 4.021838 2.914375 4.930281 5.079686 4.232788 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669568 4.803007 7.064669 4.354971 5.361132 43 H 7.567514 8.338519 2.208185 8.902135 9.583408 44 H 5.752671 4.892442 7.967894 6.315078 5.520067 45 H 9.242150 9.552512 2.738805 10.605481 10.886767 46 H 7.318888 6.606594 2.665638 8.581647 7.970613 47 H 11.238922 11.180424 4.653034 12.603888 12.554982 48 H 9.739584 8.814003 4.626657 10.975823 10.147282 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046448 8.836924 0.000000 24 C 7.780507 2.537806 9.793662 0.000000 25 C 2.088642 7.682504 5.596314 7.929358 0.000000 26 C 8.848149 3.028591 11.093490 1.398905 9.072922 27 C 7.897201 3.766959 9.746091 1.398316 7.685972 28 C 9.869557 4.409652 12.194995 2.419412 9.880086 29 C 9.024033 4.948630 10.978596 2.418901 8.618986 30 C 9.952669 5.211616 12.147106 2.795073 9.676885 31 C 11.175417 6.622378 13.421360 4.229350 10.747227 32 H 4.942138 4.218151 4.817562 5.690651 6.035909 33 H 3.202005 3.834566 6.119974 4.612850 3.872318 34 H 2.647508 4.584989 5.105708 6.003124 4.137294 35 H 6.396326 4.855751 5.746922 4.889908 6.521385 36 H 6.154744 5.777780 4.339039 6.393336 6.578675 37 H 7.004293 4.627599 5.941670 5.361527 7.592476 38 H 3.701544 5.678133 5.130478 5.604601 3.168740 39 H 4.705660 7.289023 3.369156 7.430907 4.301072 40 H 4.995230 8.488576 2.159433 9.961145 6.273225 41 H 5.779847 9.434881 2.139224 9.848307 5.540071 42 H 1.080634 6.926506 5.144327 8.160107 3.147575 43 H 7.610362 1.079206 9.807583 2.942075 8.491272 44 H 3.132766 8.509983 6.183713 8.503877 1.080562 45 H 9.030749 2.733192 11.337995 2.159269 9.483254 46 H 7.265197 4.026333 8.837779 2.141366 6.942142 47 H 10.738884 5.071797 13.186814 3.402283 10.810933 48 H 9.324029 5.888749 11.129044 3.401798 8.685202 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808588 6.135678 8.073655 7.512899 8.385550 33 H 5.714894 4.877234 6.800879 6.111565 6.975132 34 H 7.044262 6.433045 8.253207 7.736655 8.562604 35 H 6.212274 4.690073 7.152720 5.873126 7.011009 36 H 7.674957 6.365814 8.732617 7.602632 8.704884 37 H 6.501465 5.569683 7.601716 6.818360 7.743741 38 H 6.939685 5.223830 7.781736 6.292925 7.503810 39 H 8.818112 7.022835 9.700387 8.095753 9.382637 40 H 11.127621 10.211740 12.360968 11.540409 12.554144 41 H 11.225874 9.498060 12.158837 10.577499 11.867477 42 H 9.157705 8.441517 10.260323 9.624724 10.476380 43 H 2.919308 4.307856 4.252978 5.307687 5.288938 44 H 9.647139 8.110083 10.342845 8.920604 10.012792 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292576 3.274582 0.000000 34 H 9.925510 2.612029 1.778364 0.000000 35 H 8.257598 3.057097 4.236956 4.729412 0.000000 36 H 9.988281 2.501875 4.715126 4.538875 1.774128 37 H 9.058921 2.479464 4.852994 4.875061 1.772712 38 H 8.669427 4.038252 2.590199 3.468253 3.464097 39 H 10.533623 4.296501 4.529730 4.590449 3.534862 40 H 13.915548 4.479601 6.133071 4.638603 6.465443 41 H 13.016407 5.775424 6.598263 6.122240 5.566824 42 H 11.746130 4.901626 3.585900 2.547581 6.828760 43 H 6.629025 5.152920 4.678681 5.370247 5.910129 44 H 10.984892 6.968266 4.767686 5.189341 7.121371 45 H 4.580975 6.840435 5.933964 7.074722 6.670551 46 H 4.598004 5.564135 4.373616 5.917248 3.842611 47 H 2.671442 8.952591 7.697003 9.098644 8.168320 48 H 2.673004 8.039922 6.590094 8.252889 6.095031 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807040 0.000000 39 H 3.136744 4.686472 2.431171 0.000000 40 H 4.982747 6.165473 6.055310 4.945804 0.000000 41 H 4.509609 6.275365 4.785729 2.500557 4.291370 42 H 6.422502 7.178459 4.529585 5.371305 4.634857 43 H 6.812814 5.587275 6.673657 8.349925 9.327421 44 H 7.261954 8.341003 3.693477 4.687910 7.088085 45 H 7.980208 6.702422 7.475550 9.323995 11.166244 46 H 5.540238 4.967466 4.298751 6.001544 9.453440 47 H 9.715449 8.510041 8.816607 10.758843 13.264923 48 H 7.851188 7.238158 6.366005 8.066123 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241025 0.000000 43 H 10.479564 7.592995 0.000000 44 H 5.807360 4.162743 9.320969 0.000000 45 H 11.662260 9.216628 2.261766 10.139907 0.000000 46 H 8.478408 7.876672 4.774555 7.340712 4.286962 47 H 13.210004 11.081569 4.705397 11.281150 2.454513 48 H 10.520686 10.016829 6.327701 8.865445 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8430822210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2842 2644. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000162 -0.000001324 -0.000001000 2 9 0.000000220 -0.000001154 -0.000000288 3 9 -0.000000185 0.000000362 -0.000000040 4 8 0.000000033 0.000000596 0.000000091 5 7 -0.000000149 -0.000000371 0.000001526 6 7 0.000000085 0.000000009 -0.000000549 7 7 -0.000000242 0.000000103 0.000001608 8 7 -0.000000032 -0.000000497 0.000002370 9 7 -0.000000251 0.000001241 -0.000000005 10 6 -0.000000045 -0.000000092 0.000000226 11 6 0.000000073 -0.000000145 -0.000000800 12 6 0.000000070 -0.000000638 0.000000570 13 6 -0.000000126 0.000000041 -0.000000056 14 6 0.000000025 0.000000414 -0.000001323 15 6 0.000000342 -0.000000526 -0.000000631 16 6 0.000000183 -0.000000487 -0.000000042 17 6 -0.000000154 0.000000797 0.000000140 18 6 0.000000051 -0.000000574 -0.000000780 19 6 -0.000000039 -0.000000419 -0.000000181 20 6 -0.000000202 0.000000908 0.000000150 21 6 0.000000071 -0.000001161 0.000001591 22 6 0.000000257 -0.000001114 -0.000000833 23 6 0.000000182 0.000000344 0.000000131 24 6 0.000000120 -0.000000069 -0.000000534 25 6 -0.000000250 0.000000113 0.000002333 26 6 0.000000194 -0.000000370 -0.000000697 27 6 -0.000000118 0.000000662 -0.000000461 28 6 -0.000000095 -0.000000173 -0.000000461 29 6 -0.000000191 0.000000986 -0.000000143 30 6 0.000000013 0.000000633 -0.000000319 31 6 -0.000000041 0.000001129 -0.000000321 32 1 0.000000197 -0.000000614 -0.000000907 33 1 0.000000007 -0.000000615 0.000000636 34 1 0.000000086 -0.000001181 0.000000457 35 1 -0.000000041 0.000000930 -0.000001069 36 1 0.000000002 0.000000665 -0.000001271 37 1 0.000000099 0.000000321 -0.000001817 38 1 -0.000000144 0.000000755 0.000000779 39 1 -0.000000190 0.000001229 0.000000318 40 1 0.000000181 -0.000000863 -0.000000210 41 1 -0.000000237 0.000001422 0.000000261 42 1 0.000000022 -0.000001311 0.000001574 43 1 0.000000341 -0.000001571 -0.000000959 44 1 -0.000000343 0.000000509 0.000002703 45 1 0.000000232 -0.000001019 -0.000000898 46 1 -0.000000073 0.000000927 -0.000000202 47 1 0.000000156 -0.000000385 -0.000000631 48 1 -0.000000258 0.000001574 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000743 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 0.000000057 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.55D-11 DEPred=-5.41D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.06387661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65670 0.34330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.483365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756072 2.566256 2 9 0 -3.543382 -1.064389 1.751919 3 9 0 -7.013219 -1.084958 -1.384346 4 8 0 -0.862906 0.247610 -1.285230 5 7 0 -2.102859 2.038668 0.692637 6 7 0 1.537948 -1.033563 0.245859 7 7 0 -1.813322 2.731632 -0.432860 8 7 0 -3.461664 3.752066 0.709157 9 7 0 8.616645 1.011343 -1.643863 10 6 0 -1.550181 -0.226186 -0.152434 11 6 0 -0.892479 -1.580431 0.255432 12 6 0 -1.404836 0.801799 0.992785 13 6 0 -3.031914 -0.458059 -0.478803 14 6 0 -0.804410 -2.536398 -0.938021 15 6 0 0.471520 -1.408350 0.874412 16 6 0 -3.957969 -0.864478 0.476860 17 6 0 -3.518059 -0.274829 -1.772118 18 6 0 2.642583 -0.990291 1.071785 19 6 0 -5.295656 -1.082351 0.208405 20 6 0 -4.853720 -0.481088 -2.094470 21 6 0 -3.089145 2.662015 1.353795 22 6 0 2.397833 -1.348111 2.366192 23 6 0 -5.720263 -0.881222 -1.093542 24 6 0 3.937128 -0.570122 0.504537 25 6 0 -2.655608 3.746363 -0.377870 26 6 0 5.120659 -0.636170 1.247387 27 6 0 3.989599 -0.091606 -0.808307 28 6 0 6.324529 -0.230055 0.700047 29 6 0 5.189453 0.316148 -1.365567 30 6 0 6.364496 0.249923 -0.612533 31 6 0 7.610702 0.671254 -1.184023 32 1 0 -1.541915 -2.019591 1.017011 33 1 0 -0.345649 1.026697 1.126241 34 1 0 -1.811768 0.414550 1.925207 35 1 0 -0.142167 -2.124436 -1.698786 36 1 0 -1.790171 -2.697945 -1.378315 37 1 0 -0.409419 -3.502338 -0.615979 38 1 0 -1.040493 1.204232 -1.362698 39 1 0 -2.815920 0.030283 -2.537550 40 1 0 -5.977902 -1.396741 0.987568 41 1 0 -5.224077 -0.337066 -3.102016 42 1 0 -3.493206 2.294103 2.286074 43 1 0 3.083716 -1.389003 3.198404 44 1 0 -2.683382 4.505146 -1.146694 45 1 0 5.108733 -1.015429 2.262799 46 1 0 3.073006 -0.043912 -1.382748 47 1 0 7.237114 -0.285470 1.282089 48 1 0 5.221893 0.687648 -2.383304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099218 3.581362 6.179202 2.942334 0.000000 6 N 2.557395 5.299913 8.705323 3.122457 4.784735 7 N 5.971794 4.709155 6.520016 2.792882 1.353061 8 N 7.173331 4.928719 6.355556 4.797117 2.186860 9 N 9.348713 12.794775 15.771952 9.517027 11.019183 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355928 2.390868 3.841100 12 C 3.691359 2.938082 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111515 6.391807 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030999 4.306089 16 C 5.219905 1.355589 3.584306 3.731101 3.451992 17 C 6.257885 3.611493 3.608715 2.749516 3.664707 18 C 2.536379 6.223683 9.963736 4.401860 5.642478 19 C 6.516367 2.335213 2.342410 4.863025 4.491013 20 C 7.393016 4.105110 2.352099 4.136722 4.656649 21 C 5.972012 3.775039 6.077464 4.213068 1.341063 22 C 1.717333 5.979621 10.134282 5.148944 5.875992 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599888 11.123984 5.187704 6.581991 25 C 7.105377 5.335492 6.583572 4.034644 2.089913 26 C 4.708383 8.689277 12.424106 6.557306 7.722805 27 C 4.970610 8.015415 11.062575 4.887671 6.626383 28 C 6.081072 9.958826 13.526680 7.471861 8.727430 29 C 6.287752 9.374808 12.282860 6.053280 7.770527 30 C 6.763471 10.270545 13.466286 7.258641 8.752095 31 C 8.193881 11.663868 14.730359 8.484796 9.987239 32 H 2.772094 2.336316 6.047745 3.301753 4.109665 33 H 3.316591 3.871642 7.430924 2.586450 2.073617 34 H 3.412147 2.283808 6.344821 3.351883 2.059544 35 H 4.371213 4.959771 6.956345 2.513383 5.186005 36 H 4.780915 3.942160 5.466443 3.089463 5.179008 37 H 3.808037 4.623014 7.074198 3.836099 5.939946 38 H 5.232236 4.594773 6.396430 0.976045 2.459534 39 H 6.472756 4.486319 4.493435 2.330193 3.869907 40 H 6.911905 2.573242 2.606734 5.833754 5.187001 41 H 8.350652 5.187911 2.590514 4.760501 5.457610 42 H 5.866588 3.401075 6.105778 4.884755 2.130107 43 H 2.453443 6.790885 11.092436 6.193328 6.702862 44 H 8.044877 6.337293 7.074831 4.632487 3.131080 45 H 4.439776 8.667324 12.658918 7.060046 7.987489 46 H 4.895009 7.392165 10.139808 3.947898 5.952642 47 H 6.782489 10.818806 14.519678 8.513850 9.642830 48 H 7.109292 9.848845 12.403145 6.198724 8.058453 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606619 10.640025 12.606896 0.000000 10 C 3.216680 2.982712 4.496955 10.349888 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547736 2.433840 3.607640 10.364647 1.545770 13 C 4.662615 3.414851 4.395576 11.798536 1.534867 14 C 3.024355 5.387507 7.022747 10.091628 2.551549 15 C 1.293372 4.906008 6.490543 8.862262 2.557185 16 C 5.503367 4.284753 4.648953 12.889418 2.569216 17 C 5.496463 3.706554 4.730305 12.203349 2.549174 18 C 1.379944 5.997645 7.738429 6.860809 4.434166 19 C 6.833880 5.204262 5.194793 14.190369 3.858991 20 C 6.829040 4.725097 5.264764 13.560278 3.840554 21 C 6.024517 2.196521 1.320053 12.195744 3.602616 22 C 2.309579 6.497139 7.943001 7.766672 4.815496 23 C 7.382332 5.362220 5.460619 14.471752 4.324852 24 C 2.457185 6.696862 8.571190 5.386514 5.537188 25 C 6.389260 1.319905 1.353287 11.668195 4.129641 26 C 3.741230 7.889575 9.654148 4.826546 6.828446 27 C 2.830043 6.464173 8.520437 4.829514 5.580093 28 C 4.874759 8.733824 10.565366 3.505536 7.920719 29 C 4.213301 7.466147 9.536867 3.508047 6.869387 30 C 5.067518 8.547974 10.515003 2.591444 7.942321 31 C 6.467559 9.675827 11.647868 1.157166 9.262362 32 H 3.324527 4.974928 6.090340 10.929921 2.141021 33 H 2.927060 2.737090 4.160667 9.380641 2.157689 34 H 4.017193 3.305957 3.916624 11.038398 2.189878 35 H 2.791851 5.289302 7.165928 9.303382 2.824369 36 H 4.060109 5.511327 6.982412 11.051296 2.769472 37 H 3.260345 6.392719 7.981138 10.143949 3.499911 38 H 3.774061 1.948028 4.079965 9.663156 1.941808 39 H 5.275917 3.568222 4.980940 11.509331 2.712315 40 H 7.561086 6.033640 5.737524 15.024117 4.719589 41 H 7.577490 5.307971 5.861070 13.982489 4.712732 42 H 6.367759 3.225841 2.147864 12.796030 4.009181 43 H 3.351606 7.358443 8.687286 7.734502 5.835517 44 H 7.101840 2.100456 2.148729 11.838262 4.965703 45 H 4.101083 8.319969 9.929477 5.628077 7.127228 46 H 2.447075 5.699310 7.841392 5.649219 4.787562 47 H 5.840712 9.693005 11.449621 3.485115 8.903815 48 H 4.842161 7.581316 9.713812 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092110 1.391419 3.839549 4.480426 17 C 3.565000 3.642737 1.393762 3.629642 4.919932 18 C 3.675779 4.427123 5.906565 4.279197 2.219739 19 C 4.431508 4.393604 2.446737 4.857966 5.814650 20 C 4.735190 4.803306 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618916 6.123392 5.429181 22 C 3.916048 4.579153 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189356 6.518350 24 C 4.940433 5.536888 7.038967 5.331922 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167125 6.686902 8.335220 6.594946 4.727564 27 C 5.213715 5.756912 7.038786 5.382969 4.116095 28 C 7.355705 7.803429 9.433170 7.669697 5.972981 29 C 6.573777 7.020137 8.305217 6.651782 5.500027 30 C 7.534404 7.952617 9.423993 7.698229 6.299844 31 C 8.913260 9.275531 10.725576 9.009088 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757184 39 H 3.754301 3.879390 2.126869 3.632150 4.951607 40 H 5.141137 5.074105 3.422019 5.636641 6.450425 41 H 5.619712 5.714107 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928325 6.399856 5.605355 43 H 4.950541 5.459988 7.196488 5.791723 3.496410 44 H 6.496733 4.463948 5.020055 7.290914 7.000551 45 H 6.353211 6.880540 8.607972 6.893755 4.856516 46 H 4.557367 5.139013 6.185361 4.630834 3.704618 47 H 8.295856 8.714881 10.420340 8.640699 6.870250 48 H 7.035102 7.438047 8.547813 6.985674 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310493 6.802320 4.494540 4.988322 22 C 6.648285 7.298994 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800651 1.474503 9.251722 9.167430 25 C 4.866884 4.342549 7.253152 5.534442 5.064559 26 C 9.114127 9.158352 2.509402 10.477508 10.520470 27 C 8.087819 7.571488 2.481297 9.393149 8.944843 28 C 10.304468 10.148406 3.777946 11.661767 11.524999 29 C 9.405517 8.737007 3.759524 10.694424 10.101100 30 C 10.439441 9.964180 4.269390 11.764694 11.339263 31 C 11.787755 11.184375 5.703650 13.099163 12.550643 32 H 2.731916 3.837783 4.309580 3.952573 4.797536 33 H 4.128813 4.489838 3.605653 5.458304 5.741873 34 H 2.887871 4.129998 4.747963 4.162403 5.119907 35 H 4.569603 3.850074 4.088664 5.593010 5.005586 36 H 3.391552 3.002028 5.344939 4.173278 3.848723 37 H 4.554646 4.627862 4.298097 5.514640 5.573661 38 H 4.021840 2.914374 4.930282 5.079689 4.232788 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669591 4.803015 7.064676 4.354995 5.361143 43 H 7.567513 8.338519 2.208185 8.902135 9.583408 44 H 5.752683 4.892443 7.967896 6.315093 5.520071 45 H 9.242156 9.552517 2.738803 10.605485 10.886771 46 H 7.318885 6.606593 2.665639 8.581645 7.970612 47 H 11.238929 11.180431 4.653034 12.603894 12.554987 48 H 9.739584 8.814004 4.626657 10.975823 10.147283 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046461 8.836924 0.000000 24 C 7.780517 2.537805 9.793663 0.000000 25 C 2.088642 7.682500 5.596324 7.929366 0.000000 26 C 8.848176 3.028592 11.093493 1.398905 9.072948 27 C 7.897197 3.766957 9.746091 1.398316 7.685966 28 C 9.869585 4.409652 12.194999 2.419412 9.880115 29 C 9.024034 4.948629 10.978598 2.418901 8.618985 30 C 9.952685 5.211615 12.147109 2.795073 9.676902 31 C 11.175436 6.622377 13.421364 4.229350 10.747247 32 H 4.942143 4.218150 4.817562 5.690650 6.035912 33 H 3.202002 3.834564 6.119973 4.612865 3.872318 34 H 2.647508 4.584996 5.105703 6.003140 4.137294 35 H 6.396330 4.855752 5.746917 4.889904 6.521387 36 H 6.154749 5.777782 4.339033 6.393333 6.578676 37 H 7.004297 4.627602 5.941665 5.361521 7.592478 38 H 3.701545 5.678130 5.130479 5.604606 3.168740 39 H 4.705659 7.289024 3.369156 7.430910 4.301066 40 H 4.995252 8.488575 2.159434 9.961146 6.273243 41 H 5.779850 9.434883 2.139224 9.848310 5.540072 42 H 1.080634 6.926506 5.144344 8.160118 3.147575 43 H 7.610357 1.079206 9.807583 2.942074 8.491264 44 H 3.132766 8.509978 6.183723 8.503885 1.080562 45 H 9.030785 2.733194 11.337998 2.159269 9.483290 46 H 7.265178 4.026332 8.837778 2.141366 6.942117 47 H 10.738921 5.071798 13.186819 3.402283 10.810972 48 H 9.324021 5.888747 11.129044 3.401798 8.685190 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135680 8.073652 7.512901 8.385550 33 H 5.714921 4.877238 6.800907 6.111574 6.975152 34 H 7.044288 6.433052 8.253234 7.736665 8.562624 35 H 6.212262 4.690079 7.152708 5.873130 7.011005 36 H 7.674946 6.365819 8.732607 7.602636 8.704880 37 H 6.501447 5.569690 7.601698 6.818364 7.743733 38 H 6.939698 5.223828 7.781751 6.292927 7.503820 39 H 8.818117 7.022836 9.700393 8.095756 9.382642 40 H 11.127624 10.211739 12.360972 11.540409 12.554147 41 H 11.225877 9.498062 12.158842 10.577502 11.867480 42 H 9.157731 8.441516 10.260350 9.624727 10.476397 43 H 2.919309 4.307853 4.252978 5.307684 5.288935 44 H 9.647165 8.110075 10.342874 8.920602 10.012808 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292598 3.274578 0.000000 34 H 9.925531 2.612028 1.778364 0.000000 35 H 8.257593 3.057096 4.236959 4.729413 0.000000 36 H 9.988277 2.501875 4.715125 4.538872 1.774128 37 H 9.058913 2.479463 4.852994 4.875061 1.772712 38 H 8.669439 4.038251 2.590202 3.468254 3.464098 39 H 10.533629 4.296507 4.529729 4.590445 3.534868 40 H 13.915552 4.479596 6.133071 4.638600 6.465434 41 H 13.016411 5.775429 6.598263 6.122234 5.566826 42 H 11.746149 4.901634 3.585896 2.547582 6.828767 43 H 6.629023 5.152920 4.678676 5.370252 5.910131 44 H 10.984912 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840428 5.933997 7.074754 6.670532 46 H 4.598004 5.564140 4.373606 5.917244 3.842629 47 H 2.671442 8.952587 7.697036 9.098676 8.168305 48 H 2.673004 8.039925 6.590097 8.252893 6.095041 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807041 0.000000 39 H 3.136752 4.686479 2.431168 0.000000 40 H 4.982733 6.165460 6.055313 4.945805 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422510 7.178466 4.529587 5.371308 4.634885 43 H 6.812816 5.587280 6.673651 8.349925 9.327420 44 H 7.261956 8.341005 3.693477 4.687904 7.088104 45 H 7.980191 6.702394 7.475567 9.324001 11.166248 46 H 5.540253 4.967487 4.298737 6.001543 9.453437 47 H 9.715434 8.510016 8.816626 10.758850 13.264928 48 H 7.851196 7.238169 6.366001 8.066124 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807360 4.162743 9.320960 0.000000 45 H 11.662263 9.216665 2.261772 10.139943 0.000000 46 H 8.478408 7.876657 4.774552 7.340685 4.286962 47 H 13.210009 11.081605 4.705398 11.281189 2.454514 48 H 10.520688 10.016823 6.327697 8.865431 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424819267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000270 -0.000001351 -0.000000984 2 9 0.000000172 -0.000001134 -0.000000260 3 9 -0.000000069 0.000000393 0.000000004 4 8 -0.000000188 0.000000669 0.000000235 5 7 -0.000000110 -0.000000431 0.000001198 6 7 0.000000139 -0.000000086 -0.000000612 7 7 -0.000000187 0.000000079 0.000001787 8 7 -0.000000267 -0.000000447 0.000002364 9 7 -0.000000090 0.000001336 -0.000000120 10 6 0.000000001 0.000000020 0.000000113 11 6 0.000000106 -0.000000185 -0.000000712 12 6 0.000000016 -0.000000533 0.000000536 13 6 -0.000000000 0.000000092 0.000000059 14 6 0.000000061 0.000000448 -0.000001263 15 6 0.000000020 -0.000000487 -0.000000750 16 6 0.000000097 -0.000000460 -0.000000102 17 6 -0.000000146 0.000000798 0.000000168 18 6 0.000000251 -0.000000401 -0.000000648 19 6 0.000000028 -0.000000384 -0.000000165 20 6 -0.000000165 0.000000882 0.000000172 21 6 0.000000132 -0.000001039 0.000001780 22 6 0.000000279 -0.000001175 -0.000000949 23 6 0.000000002 0.000000294 0.000000051 24 6 0.000000024 -0.000000083 -0.000000604 25 6 -0.000000103 -0.000000034 0.000002248 26 6 0.000000033 -0.000000454 -0.000000736 27 6 -0.000000065 0.000000612 -0.000000191 28 6 0.000000083 -0.000000063 -0.000000579 29 6 -0.000000132 0.000000983 -0.000000178 30 6 -0.000000000 0.000000662 -0.000000362 31 6 -0.000000284 0.000000982 -0.000000111 32 1 0.000000195 -0.000000647 -0.000000934 33 1 0.000000021 -0.000000643 0.000000650 34 1 0.000000125 -0.000001155 0.000000406 35 1 -0.000000031 0.000000906 -0.000001099 36 1 0.000000024 0.000000648 -0.000001280 37 1 0.000000125 0.000000304 -0.000001827 38 1 -0.000000131 0.000000679 0.000000793 39 1 -0.000000194 0.000001234 0.000000286 40 1 0.000000155 -0.000000844 -0.000000241 41 1 -0.000000227 0.000001416 0.000000285 42 1 0.000000020 -0.000001425 0.000001602 43 1 0.000000314 -0.000001592 -0.000000959 44 1 -0.000000331 0.000000496 0.000002703 45 1 0.000000228 -0.000000970 -0.000000895 46 1 -0.000000087 0.000000884 -0.000000225 47 1 0.000000108 -0.000000328 -0.000000666 48 1 -0.000000217 0.000001532 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000740 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 0.000000027 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= -8.91D-11 DEPred=-1.48D-11 R= 6.01D+00 Trust test= 6.01D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.17324518D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 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-3.13509 D102 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D103 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.685788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756074 2.566254 2 9 0 -3.543383 -1.064391 1.751918 3 9 0 -7.013219 -1.084956 -1.384347 4 8 0 -0.862907 0.247613 -1.285229 5 7 0 -2.102860 2.038668 0.692641 6 7 0 1.537948 -1.033563 0.245858 7 7 0 -1.813321 2.731633 -0.432855 8 7 0 -3.461666 3.752065 0.709161 9 7 0 8.616646 1.011340 -1.643864 10 6 0 -1.550181 -0.226185 -0.152433 11 6 0 -0.892478 -1.580431 0.255430 12 6 0 -1.404836 0.801798 0.992787 13 6 0 -3.031915 -0.458058 -0.478803 14 6 0 -0.804409 -2.536396 -0.938024 15 6 0 0.471520 -1.408351 0.874410 16 6 0 -3.957969 -0.864479 0.476860 17 6 0 -3.518059 -0.274826 -1.772118 18 6 0 2.642583 -0.990291 1.071784 19 6 0 -5.295656 -1.082351 0.208404 20 6 0 -4.853720 -0.481085 -2.094470 21 6 0 -3.089147 2.662012 1.353798 22 6 0 2.397833 -1.348113 2.366190 23 6 0 -5.720264 -0.881220 -1.093542 24 6 0 3.937128 -0.570123 0.504536 25 6 0 -2.655609 3.746363 -0.377864 26 6 0 5.120657 -0.636155 1.247391 27 6 0 3.989603 -0.091621 -0.808313 28 6 0 6.324527 -0.230042 0.700052 29 6 0 5.189457 0.316132 -1.365573 30 6 0 6.364497 0.249921 -0.612534 31 6 0 7.610704 0.671252 -1.184024 32 1 0 -1.541915 -2.019593 1.017008 33 1 0 -0.345649 1.026696 1.126243 34 1 0 -1.811769 0.414548 1.925209 35 1 0 -0.142167 -2.124432 -1.698789 36 1 0 -1.790170 -2.697943 -1.378319 37 1 0 -0.409418 -3.502336 -0.615984 38 1 0 -1.040493 1.204235 -1.362695 39 1 0 -2.815920 0.030287 -2.537549 40 1 0 -5.977902 -1.396743 0.987566 41 1 0 -5.224077 -0.337061 -3.102016 42 1 0 -3.493210 2.294098 2.286076 43 1 0 3.083716 -1.389008 3.198403 44 1 0 -2.683382 4.505148 -1.146688 45 1 0 5.108729 -1.015401 2.262808 46 1 0 3.073011 -0.043938 -1.382758 47 1 0 7.237110 -0.285445 1.282098 48 1 0 5.221899 0.687620 -2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729057 4.677215 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099217 3.581362 6.179201 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784736 7 N 5.971793 4.709156 6.520017 2.792881 1.353061 8 N 7.173331 4.928719 6.355554 4.797116 2.186860 9 N 9.348713 12.794777 15.771953 9.517028 11.019186 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087567 6.355929 2.390868 3.841100 12 C 3.691359 2.938082 6.376877 2.406277 1.451609 13 C 5.019701 2.367564 4.130835 2.419274 2.910165 14 C 3.908878 4.111516 6.391807 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030999 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451992 17 C 6.257885 3.611493 3.608715 2.749515 3.664706 18 C 2.536379 6.223684 9.963737 4.401861 5.642479 19 C 6.516367 2.335213 2.342410 4.863025 4.491013 20 C 7.393016 4.105110 2.352099 4.136721 4.656648 21 C 5.972012 3.775038 6.077462 4.213067 1.341063 22 C 1.717333 5.979622 10.134283 5.148945 5.875992 23 C 7.477731 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599889 11.123985 5.187706 6.581992 25 C 7.105376 5.335492 6.583572 4.034643 2.089913 26 C 4.708383 8.689276 12.424106 6.557305 7.722798 27 C 4.970610 8.015419 11.062577 4.887676 6.626393 28 C 6.081072 9.958826 13.526680 7.471861 8.727425 29 C 6.287753 9.374811 12.282862 6.053285 7.770537 30 C 6.763471 10.270547 13.466286 7.258642 8.752098 31 C 8.193882 11.663870 14.730360 8.484797 9.987242 32 H 2.772094 2.336317 6.047745 3.301753 4.109665 33 H 3.316591 3.871643 7.430924 2.586451 2.073617 34 H 3.412147 2.283808 6.344821 3.351883 2.059544 35 H 4.371213 4.959772 6.956345 2.513383 5.186005 36 H 4.780915 3.942161 5.466444 3.089463 5.179009 37 H 3.808037 4.623016 7.074200 3.836099 5.939946 38 H 5.232235 4.594773 6.396430 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330192 3.869906 40 H 6.911906 2.573242 2.606734 5.833754 5.187001 41 H 8.350652 5.187911 2.590514 4.760500 5.457609 42 H 5.866589 3.401073 6.105774 4.884753 2.130107 43 H 2.453443 6.790886 11.092436 6.193328 6.702863 44 H 8.044876 6.337293 7.074830 4.632486 3.131079 45 H 4.439776 8.667321 12.658918 7.060043 7.987476 46 H 4.895009 7.392171 10.139811 3.947907 5.952661 47 H 6.782489 10.818804 14.519678 8.513848 9.642821 48 H 7.109292 9.848850 12.403148 6.198730 8.058468 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640027 12.606900 0.000000 10 C 3.216681 2.982712 4.496954 10.349889 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547737 2.433840 3.607640 10.364649 1.545770 13 C 4.662616 3.414851 4.395575 11.798537 1.534867 14 C 3.024355 5.387507 7.022746 10.091627 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284754 4.648952 12.889419 2.569216 17 C 5.496464 3.706555 4.730303 12.203350 2.549174 18 C 1.379944 5.997645 7.738430 6.860809 4.434167 19 C 6.833881 5.204262 5.194791 14.190370 3.858991 20 C 6.829040 4.725098 5.264762 13.560279 3.840554 21 C 6.024518 2.196521 1.320054 12.195749 3.602615 22 C 2.309579 6.497138 7.943002 7.766672 4.815496 23 C 7.382333 5.362221 5.460616 14.471753 4.324852 24 C 2.457185 6.696862 8.571192 5.386514 5.537189 25 C 6.389260 1.319905 1.353287 11.668198 4.129641 26 C 3.741230 7.889568 9.654141 4.826546 6.828445 27 C 2.830042 6.464183 8.520449 4.829514 5.580097 28 C 4.874759 8.733818 10.565360 3.505536 7.920718 29 C 4.213301 7.466157 9.536880 3.508046 6.869391 30 C 5.067518 8.547976 10.515006 2.591443 7.942323 31 C 6.467559 9.675829 11.647872 1.157166 9.262363 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927061 2.737089 4.160667 9.380644 2.157689 34 H 4.017194 3.305957 3.916624 11.038401 2.189878 35 H 2.791851 5.289302 7.165927 9.303381 2.824369 36 H 4.060108 5.511328 6.982412 11.051295 2.769472 37 H 3.260344 6.392718 7.981137 10.143946 3.499911 38 H 3.774062 1.948028 4.079964 9.663157 1.941808 39 H 5.275917 3.568222 4.980938 11.509332 2.712315 40 H 7.561087 6.033640 5.737523 15.024118 4.719589 41 H 7.577490 5.307971 5.861067 13.982489 4.712732 42 H 6.367760 3.225841 2.147864 12.796035 4.009179 43 H 3.351606 7.358443 8.687288 7.734503 5.835517 44 H 7.101840 2.100456 2.148729 11.838265 4.965702 45 H 4.101085 8.319955 9.929462 5.628077 7.127225 46 H 2.447073 5.699330 7.841414 5.649219 4.787569 47 H 5.840713 9.692994 11.449610 3.485115 8.903813 48 H 4.842159 7.581333 9.713831 3.489397 7.188389 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839550 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427124 5.906565 4.279197 2.219740 19 C 4.431509 4.393604 2.446737 4.857967 5.814651 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618914 6.123391 5.429182 22 C 3.916048 4.579154 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189356 6.518350 24 C 4.940433 5.536889 7.038968 5.331922 3.584672 25 C 5.646630 3.480457 4.222434 6.573719 6.157776 26 C 6.167125 6.686897 8.335219 6.594950 4.727565 27 C 5.213714 5.756920 7.038789 5.382964 4.116095 28 C 7.355706 7.803425 9.433170 7.669700 5.972981 29 C 6.573777 7.020145 8.305220 6.651777 5.500026 30 C 7.534404 7.952619 9.423994 7.698228 6.299844 31 C 8.913260 9.275533 10.725577 9.009087 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772055 3.757183 39 H 3.754301 3.879389 2.126869 3.632150 4.951607 40 H 5.141138 5.074105 3.422019 5.636642 6.450425 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928322 6.399855 5.605356 43 H 4.950541 5.459988 7.196489 5.791722 3.496410 44 H 6.496733 4.463947 5.020055 7.290913 7.000550 45 H 6.353213 6.880531 8.607970 6.893762 4.856518 46 H 4.557366 5.139028 6.185366 4.630823 3.704617 47 H 8.295858 8.714875 10.420338 8.640704 6.870250 48 H 7.035100 7.438058 8.547817 6.985666 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736310 4.310491 6.802322 4.494538 4.988319 22 C 6.648285 7.298994 1.365074 7.994776 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900631 7.800652 1.474503 9.251723 9.167430 25 C 4.866884 4.342548 7.253152 5.534442 5.064558 26 C 9.114126 9.158351 2.509402 10.477507 10.520470 27 C 8.087822 7.571490 2.481297 9.393151 8.944845 28 C 10.304468 10.148405 3.777946 11.661767 11.524999 29 C 9.405519 8.737010 3.759524 10.694426 10.101101 30 C 10.439443 9.964181 4.269390 11.764695 11.339264 31 C 11.787756 11.184376 5.703650 13.099164 12.550644 32 H 2.731916 3.837783 4.309581 3.952573 4.797536 33 H 4.128813 4.489837 3.605653 5.458304 5.741873 34 H 2.887871 4.129998 4.747964 4.162403 5.119907 35 H 4.569603 3.850074 4.088665 5.593011 5.005586 36 H 3.391553 3.002029 5.344939 4.173279 3.848724 37 H 4.554648 4.627863 4.298097 5.514641 5.573661 38 H 4.021841 2.914375 4.930282 5.079689 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669588 4.803012 7.064678 4.354991 5.361139 43 H 7.567513 8.338519 2.208185 8.902135 9.583409 44 H 5.752683 4.892442 7.967896 6.315093 5.520070 45 H 9.242154 9.552515 2.738804 10.605484 10.886770 46 H 7.318890 6.606597 2.665639 8.581649 7.970615 47 H 11.238928 11.180430 4.653034 12.603893 12.554986 48 H 9.739588 8.814007 4.626657 10.975826 10.147286 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046459 8.836924 0.000000 24 C 7.780519 2.537805 9.793664 0.000000 25 C 2.088642 7.682500 5.596323 7.929367 0.000000 26 C 8.848169 3.028591 11.093493 1.398905 9.072940 27 C 7.897209 3.766958 9.746093 1.398316 7.685977 28 C 9.869580 4.409652 12.194999 2.419412 9.880109 29 C 9.024046 4.948629 10.978600 2.418901 8.618997 30 C 9.952689 5.211615 12.147110 2.795073 9.676904 31 C 11.175440 6.622377 13.421365 4.229350 10.747250 32 H 4.942143 4.218150 4.817563 5.690651 6.035912 33 H 3.202002 3.834564 6.119973 4.612866 3.872317 34 H 2.647508 4.584996 5.105703 6.003141 4.137294 35 H 6.396329 4.855752 5.746918 4.889905 6.521385 36 H 6.154748 5.777782 4.339034 6.393333 6.578676 37 H 7.004297 4.627602 5.941666 5.361520 7.592477 38 H 3.701544 5.678129 5.130480 5.604606 3.168739 39 H 4.705657 7.289024 3.369156 7.430911 4.301065 40 H 4.995250 8.488575 2.159433 9.961147 6.273243 41 H 5.779848 9.434883 2.139224 9.848310 5.540071 42 H 1.080634 6.926507 5.144340 8.160121 3.147575 43 H 7.610359 1.079206 9.807584 2.942074 8.491265 44 H 3.132766 8.509977 6.183723 8.503885 1.080562 45 H 9.030772 2.733193 11.337997 2.159269 9.483275 46 H 7.265198 4.026332 8.837781 2.141366 6.942139 47 H 10.738912 5.071797 13.186818 3.402283 10.810960 48 H 9.324039 5.888747 11.129047 3.401798 8.685210 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073653 7.512900 8.385550 33 H 5.714915 4.877248 6.800903 6.111583 6.975155 34 H 7.044284 6.433060 8.253231 7.736672 8.562626 35 H 6.212267 4.690073 7.152712 5.873125 7.011004 36 H 7.674949 6.365814 8.732610 7.602631 8.704879 37 H 6.501452 5.569681 7.601702 6.818356 7.743730 38 H 6.939694 5.223834 7.781748 6.292933 7.503821 39 H 8.818116 7.022839 9.700392 8.095758 9.382642 40 H 11.127624 10.211742 12.360972 11.540412 12.554148 41 H 11.225877 9.498063 12.158841 10.577503 11.867481 42 H 9.157726 8.441527 10.260347 9.624738 10.476401 43 H 2.919308 4.307854 4.252977 5.307685 5.288936 44 H 9.647156 8.110087 10.342867 8.920613 10.012811 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292601 3.274578 0.000000 34 H 9.925533 2.612028 1.778364 0.000000 35 H 8.257592 3.057096 4.236959 4.729413 0.000000 36 H 9.988276 2.501875 4.715126 4.538873 1.774128 37 H 9.058910 2.479464 4.852994 4.875062 1.772712 38 H 8.669440 4.038252 2.590201 3.468254 3.464097 39 H 10.533629 4.296507 4.529729 4.590445 3.534867 40 H 13.915553 4.479597 6.133071 4.638600 6.465434 41 H 13.016412 5.775430 6.598262 6.122234 5.566826 42 H 11.746153 4.901634 3.585897 2.547582 6.828766 43 H 6.629023 5.152920 4.678677 5.370252 5.910132 44 H 10.984914 6.968268 4.767686 5.189341 7.121370 45 H 4.580975 6.840430 5.933986 7.074745 6.670541 46 H 4.598004 5.564138 4.373624 5.917257 3.842617 47 H 2.671442 8.952588 7.697029 9.098670 8.168311 48 H 2.673004 8.039923 6.590110 8.252903 6.095032 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136753 4.686479 2.431168 0.000000 40 H 4.982734 6.165461 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422508 7.178466 4.529586 5.371305 4.634882 43 H 6.812816 5.587279 6.673651 8.349925 9.327421 44 H 7.261955 8.341004 3.693476 4.687903 7.088104 45 H 7.980198 6.702405 7.475560 9.323999 11.166246 46 H 5.540243 4.967471 4.298751 6.001547 9.453441 47 H 9.715439 8.510023 8.816620 10.758848 13.264927 48 H 7.851189 7.238156 6.366012 8.066127 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592994 0.000000 44 H 5.807359 4.162743 9.320960 0.000000 45 H 11.662262 9.216652 2.261768 10.139927 0.000000 46 H 8.478410 7.876676 4.774553 7.340707 4.286962 47 H 13.210008 11.081597 4.705397 11.281177 2.454513 48 H 10.520690 10.016840 6.327698 8.865451 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424308766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2503 994. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000258 -0.000001345 -0.000000960 2 9 0.000000196 -0.000001136 -0.000000255 3 9 -0.000000086 0.000000383 0.000000001 4 8 -0.000000077 0.000000621 0.000000214 5 7 -0.000000116 -0.000000485 0.000001402 6 7 0.000000080 -0.000000060 -0.000000641 7 7 -0.000000158 0.000000146 0.000001567 8 7 -0.000000062 -0.000000621 0.000002365 9 7 -0.000000285 0.000001274 -0.000000020 10 6 -0.000000003 -0.000000026 0.000000071 11 6 0.000000093 -0.000000170 -0.000000743 12 6 0.000000059 -0.000000662 0.000000578 13 6 -0.000000046 0.000000104 -0.000000002 14 6 0.000000050 0.000000454 -0.000001296 15 6 0.000000220 -0.000000471 -0.000000716 16 6 0.000000073 -0.000000473 -0.000000069 17 6 -0.000000135 0.000000783 0.000000167 18 6 0.000000032 -0.000000513 -0.000000751 19 6 0.000000058 -0.000000396 -0.000000121 20 6 -0.000000152 0.000000889 0.000000169 21 6 -0.000000042 -0.000000885 0.000001732 22 6 0.000000239 -0.000001153 -0.000000818 23 6 -0.000000002 0.000000316 0.000000029 24 6 0.000000089 -0.000000076 -0.000000551 25 6 -0.000000275 0.000000104 0.000002345 26 6 0.000000170 -0.000000450 -0.000000696 27 6 -0.000000090 0.000000676 -0.000000354 28 6 0.000000012 -0.000000168 -0.000000461 29 6 -0.000000223 0.000001030 -0.000000208 30 6 -0.000000120 0.000000627 -0.000000293 31 6 0.000000129 0.000001110 -0.000000318 32 1 0.000000183 -0.000000638 -0.000000914 33 1 0.000000046 -0.000000626 0.000000644 34 1 0.000000112 -0.000001166 0.000000424 35 1 -0.000000036 0.000000911 -0.000001083 36 1 0.000000019 0.000000653 -0.000001276 37 1 0.000000117 0.000000307 -0.000001814 38 1 -0.000000163 0.000000712 0.000000799 39 1 -0.000000201 0.000001229 0.000000296 40 1 0.000000151 -0.000000852 -0.000000236 41 1 -0.000000233 0.000001419 0.000000269 42 1 0.000000069 -0.000001391 0.000001547 43 1 0.000000323 -0.000001579 -0.000000938 44 1 -0.000000317 0.000000472 0.000002712 45 1 0.000000237 -0.000001030 -0.000000919 46 1 -0.000000111 0.000000943 -0.000000203 47 1 0.000000146 -0.000000390 -0.000000680 48 1 -0.000000228 0.000001599 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002712 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000055 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= 5.00D-11 DEPred=-1.69D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-8.39520388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00001 -0.00001 3.13133 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00001 0.00001 3.11148 D9 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00001 0.00001 -0.98771 D11 1.09961 0.00000 0.00000 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-0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.976091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756035 2.566273 2 9 0 -3.543384 -1.064398 1.751918 3 9 0 -7.013214 -1.084987 -1.384354 4 8 0 -0.862906 0.247609 -1.285227 5 7 0 -2.102871 2.038675 0.692626 6 7 0 1.537949 -1.033557 0.245866 7 7 0 -1.813331 2.731630 -0.432875 8 7 0 -3.461669 3.752078 0.709135 9 7 0 8.616652 1.011322 -1.643870 10 6 0 -1.550183 -0.226184 -0.152430 11 6 0 -0.892477 -1.580424 0.255445 12 6 0 -1.404848 0.801808 0.992785 13 6 0 -3.031915 -0.458065 -0.478803 14 6 0 -0.804405 -2.536398 -0.938002 15 6 0 0.471521 -1.408335 0.874424 16 6 0 -3.957969 -0.864489 0.476859 17 6 0 -3.518058 -0.274837 -1.772119 18 6 0 2.642585 -0.990278 1.071791 19 6 0 -5.295654 -1.082371 0.208400 20 6 0 -4.853717 -0.481104 -2.094473 21 6 0 -3.089154 2.662029 1.353779 22 6 0 2.397835 -1.348079 2.366203 23 6 0 -5.720260 -0.881243 -1.093546 24 6 0 3.937130 -0.570118 0.504538 25 6 0 -2.655614 3.746365 -0.377892 26 6 0 5.120675 -0.636248 1.247358 27 6 0 3.989589 -0.091529 -0.808279 28 6 0 6.324547 -0.230140 0.700017 29 6 0 5.189443 0.316221 -1.365541 30 6 0 6.364500 0.249915 -0.612535 31 6 0 7.610708 0.671240 -1.184029 32 1 0 -1.541912 -2.019582 1.017027 33 1 0 -0.345662 1.026708 1.126247 34 1 0 -1.811786 0.414563 1.925206 35 1 0 -0.142164 -2.124439 -1.698769 36 1 0 -1.790166 -2.697951 -1.378295 37 1 0 -0.409412 -3.502335 -0.615954 38 1 0 -1.040494 1.204230 -1.362699 39 1 0 -2.815919 0.030279 -2.537549 40 1 0 -5.977899 -1.396766 0.987562 41 1 0 -5.224073 -0.337084 -3.102020 42 1 0 -3.493218 2.294125 2.286062 43 1 0 3.083718 -1.388955 3.198416 44 1 0 -2.683385 4.505143 -1.146721 45 1 0 5.108759 -1.015573 2.262746 46 1 0 3.072985 -0.043774 -1.382699 47 1 0 7.237143 -0.285620 1.282036 48 1 0 5.221873 0.687779 -2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628542 4.258001 6.293800 0.000000 5 N 5.099212 3.581373 6.179205 2.942334 0.000000 6 N 2.557396 5.299915 8.705323 3.122457 4.784744 7 N 5.971785 4.709165 6.520020 2.792879 1.353061 8 N 7.173325 4.928743 6.355577 4.797119 2.186860 9 N 9.348711 12.794783 15.771955 9.517032 11.019203 10 C 3.870985 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087559 6.355928 2.390868 3.841101 12 C 3.691354 2.938085 6.376876 2.406278 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910168 14 C 3.908881 4.111504 6.391801 2.806187 5.027549 15 C 1.748212 4.124046 7.824825 3.030996 4.306091 16 C 5.219905 1.355589 3.584307 3.731102 3.452000 17 C 6.257886 3.611494 3.608715 2.749517 3.664704 18 C 2.536378 6.223686 9.963737 4.401859 5.642487 19 C 6.516368 2.335213 2.342410 4.863026 4.491020 20 C 7.393018 4.105111 2.352099 4.136723 4.656647 21 C 5.972008 3.775062 6.077478 4.213069 1.341063 22 C 1.717333 5.979624 10.134285 5.148941 5.875994 23 C 7.477733 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599892 11.123985 5.187705 6.582005 25 C 7.105368 5.335510 6.583586 4.034643 2.089913 26 C 4.708382 8.689293 12.424111 6.557319 7.722859 27 C 4.970609 8.015408 11.062571 4.887658 6.626352 28 C 6.081071 9.958842 13.526685 7.471875 8.727482 29 C 6.287751 9.374803 12.282857 6.053271 7.770505 30 C 6.763469 10.270551 13.466287 7.258644 8.752113 31 C 8.193880 11.663875 14.730361 8.484800 9.987258 32 H 2.772095 2.336308 6.047747 3.301753 4.109666 33 H 3.316579 3.871642 7.430923 2.586454 2.073617 34 H 3.412149 2.283809 6.344815 3.351883 2.059544 35 H 4.371215 4.959761 6.956338 2.513384 5.186006 36 H 4.780918 3.942145 5.466436 3.089466 5.179008 37 H 3.808043 4.623001 7.074193 3.836100 5.939947 38 H 5.232228 4.594777 6.396434 0.976045 2.459533 39 H 6.472756 4.486319 4.493436 2.330194 3.869900 40 H 6.911905 2.573242 2.606735 5.833754 5.187011 41 H 8.350655 5.187911 2.590514 4.760502 5.457606 42 H 5.866588 3.401103 6.105794 4.884759 2.130107 43 H 2.453445 6.790889 11.092439 6.193322 6.702860 44 H 8.044867 6.337310 7.074846 4.632485 3.131080 45 H 4.439775 8.667347 12.658925 7.060065 7.987572 46 H 4.895007 7.392147 10.139799 3.947866 5.952567 47 H 6.782488 10.818828 14.519686 8.513869 9.642905 48 H 7.109290 9.848834 12.403139 6.198706 8.058403 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936361 2.250005 0.000000 9 N 7.606619 10.640043 12.606912 0.000000 10 C 3.216683 2.982710 4.496959 10.349896 0.000000 11 C 2.491210 4.462686 5.936511 10.037334 1.559777 12 C 3.547747 2.433840 3.607640 10.364666 1.545770 13 C 4.662617 3.414851 4.395587 11.798542 1.534867 14 C 3.024351 5.387505 7.022752 10.091625 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557186 16 C 5.503368 4.284759 4.648974 12.889424 2.569216 17 C 5.496465 3.706549 4.730311 12.203353 2.549174 18 C 1.379943 5.997650 7.738435 6.860809 4.434169 19 C 6.833881 5.204269 5.194817 14.190374 3.858990 20 C 6.829041 4.725094 5.264774 13.560281 3.840554 21 C 6.024526 2.196521 1.320054 12.195763 3.602620 22 C 2.309579 6.497136 7.943001 7.766669 4.815496 23 C 7.382332 5.362223 5.460637 14.471755 4.324852 24 C 2.457184 6.696872 8.571200 5.386514 5.537193 25 C 6.389264 1.319905 1.353287 11.668210 4.129643 26 C 3.741225 7.889628 9.654208 4.826546 6.828463 27 C 2.830048 6.464134 8.520393 4.829514 5.580084 28 C 4.874756 8.733875 10.565423 3.505536 7.920735 29 C 4.213305 7.466118 9.536831 3.508047 6.869382 30 C 5.067518 8.547988 10.515016 2.591444 7.942328 31 C 6.467559 9.675844 11.647883 1.157166 9.262369 32 H 3.324527 4.974927 6.090346 10.929920 2.141021 33 H 2.927073 2.737092 4.160664 9.380664 2.157690 34 H 4.017208 3.305957 3.916625 11.038421 2.189877 35 H 2.791847 5.289300 7.165931 9.303379 2.824368 36 H 4.060106 5.511326 6.982418 11.051294 2.769471 37 H 3.260339 6.392716 7.981143 10.143941 3.499911 38 H 3.774061 1.948024 4.079965 9.663164 1.941808 39 H 5.275918 3.568212 4.980938 11.509335 2.712315 40 H 7.561085 6.033649 5.737554 15.024122 4.719588 41 H 7.577490 5.307965 5.861076 13.982491 4.712733 42 H 6.367771 3.225841 2.147864 12.796050 4.009187 43 H 3.351606 7.358436 8.687280 7.734496 5.835516 44 H 7.101842 2.100456 2.148729 11.838276 4.965704 45 H 4.101074 8.320050 9.929574 5.628078 7.127252 46 H 2.447086 5.699221 7.841299 5.649220 4.787538 47 H 5.840708 9.693080 11.449708 3.485115 8.903838 48 H 4.842167 7.581254 9.713739 3.489398 7.188370 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155761 3.092111 1.391419 3.839541 4.480425 17 C 3.565003 3.642734 1.393762 3.629645 4.919934 18 C 3.675779 4.427134 5.906567 4.279193 2.219739 19 C 4.431505 4.393605 2.446737 4.857957 5.814650 20 C 4.735193 4.803304 2.435135 4.685999 6.167031 21 C 4.902054 2.535276 3.618925 6.123396 5.429185 22 C 3.916048 4.579157 6.194220 4.752285 2.437154 23 C 5.061237 5.080179 2.790016 5.189350 6.518350 24 C 4.940432 5.536903 7.038970 5.331917 3.584671 25 C 5.646631 3.480457 4.222442 6.573721 6.157775 26 C 6.167119 6.686947 8.335233 6.594918 4.727560 27 C 5.213721 5.756894 7.038779 5.382991 4.116098 28 C 7.355701 7.803471 9.433183 7.669673 5.972978 29 C 6.573782 7.020126 8.305212 6.651800 5.500029 30 C 7.534404 7.952635 9.423997 7.698225 6.299844 31 C 8.913261 9.275549 10.725581 9.009084 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108997 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833628 4.233314 3.104930 35 H 2.162840 4.171541 3.551870 1.089514 2.740572 36 H 2.173435 4.244856 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717003 38 H 3.224066 2.417230 2.740484 3.772056 3.757180 39 H 3.754306 3.879386 2.126868 3.632157 4.951609 40 H 5.141133 5.074106 3.422018 5.636630 6.450423 41 H 5.619715 5.714104 3.420740 5.390123 7.028476 42 H 5.089144 2.874172 3.928336 6.399864 5.605363 43 H 4.950541 5.459988 7.196489 5.791725 3.496410 44 H 6.496734 4.463948 5.020062 7.290914 7.000549 45 H 6.353199 6.880606 8.607989 6.893708 4.856508 46 H 4.557378 5.138961 6.185343 4.630884 3.704625 47 H 8.295850 8.714940 10.420357 8.640664 6.870246 48 H 7.035110 7.438016 8.547802 6.985708 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736329 4.310496 6.802329 4.494559 4.988327 22 C 6.648287 7.298996 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800653 1.474503 9.251724 9.167431 25 C 4.866899 4.342550 7.253155 5.534459 5.064563 26 C 9.114139 9.158360 2.509401 10.477517 10.520476 27 C 8.087813 7.571482 2.481297 9.393143 8.944838 28 C 10.304480 10.148414 3.777945 11.661777 11.525005 29 C 9.405512 8.737003 3.759523 10.694420 10.101096 30 C 10.439446 9.964183 4.269390 11.764698 11.339265 31 C 11.787760 11.184379 5.703649 13.099167 12.550646 32 H 2.731914 3.837788 4.309579 3.952572 4.797541 33 H 4.128813 4.489837 3.605664 5.458304 5.741873 34 H 2.887868 4.129993 4.747980 4.162399 5.119900 35 H 4.569595 3.850073 4.088661 5.593001 5.005583 36 H 3.391540 3.002031 5.344936 4.173266 3.848723 37 H 4.554638 4.627866 4.298092 5.514630 5.573662 38 H 4.021844 2.914376 4.930281 5.079694 4.232791 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669612 4.803021 7.064689 4.355017 5.361151 43 H 7.567515 8.338520 2.208184 8.902138 9.583410 44 H 5.752697 4.892444 7.967897 6.315110 5.520076 45 H 9.242173 9.552528 2.738801 10.605499 10.886778 46 H 7.318869 6.606579 2.665640 8.581632 7.970602 47 H 11.238947 11.180444 4.653033 12.603908 12.554996 48 H 9.739574 8.813995 4.626657 10.975814 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046474 8.836926 0.000000 24 C 7.780530 2.537804 9.793664 0.000000 25 C 2.088642 7.682496 5.596336 7.929374 0.000000 26 C 8.848234 3.028593 11.093499 1.398904 9.073004 27 C 7.897162 3.766953 9.746086 1.398316 7.685921 28 C 9.869641 4.409652 12.195006 2.419412 9.880170 29 C 9.024006 4.948625 10.978594 2.418901 8.618948 30 C 9.952701 5.211612 12.147111 2.795073 9.676914 31 C 11.175453 6.622374 13.421367 4.229350 10.747261 32 H 4.942149 4.218150 4.817565 5.690649 6.035915 33 H 3.201998 3.834564 6.119973 4.612883 3.872317 34 H 2.647508 4.585007 5.105697 6.003160 4.137295 35 H 6.396333 4.855752 5.746911 4.889899 6.521386 36 H 6.154753 5.777782 4.339026 6.393329 6.578679 37 H 7.004302 4.627603 5.941660 5.361513 7.592479 38 H 3.701545 5.678124 5.130483 5.604607 3.168739 39 H 4.705657 7.289025 3.369156 7.430911 4.301060 40 H 4.995275 8.488577 2.159434 9.961148 6.273263 41 H 5.779853 9.434885 2.139224 9.848310 5.540073 42 H 1.080634 6.926512 5.144359 8.160134 3.147575 43 H 7.610355 1.079206 9.807586 2.942072 8.491255 44 H 3.132766 8.509972 6.183737 8.503890 1.080562 45 H 9.030878 2.733198 11.338006 2.159268 9.483380 46 H 7.265098 4.026327 8.837767 2.141366 6.942020 47 H 10.739004 5.071799 13.186829 3.402283 10.811055 48 H 9.323963 5.888742 11.129037 3.401798 8.685116 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808577 6.135684 8.073646 7.512905 8.385549 33 H 5.714974 4.877217 6.800957 6.111562 6.975174 34 H 7.044338 6.433041 8.253281 7.736660 8.562645 35 H 6.212234 4.690104 7.152684 5.873150 7.011001 36 H 7.674920 6.365840 8.732584 7.602653 8.704877 37 H 6.501403 5.569721 7.601660 6.818389 7.743724 38 H 6.939723 5.223801 7.781776 6.292907 7.503825 39 H 8.818124 7.022830 9.700400 8.095751 9.382644 40 H 11.127634 10.211733 12.360982 11.540405 12.554150 41 H 11.225881 9.498058 12.158846 10.577499 11.867482 42 H 9.157791 8.441486 10.260407 9.624703 10.476414 43 H 2.919314 4.307845 4.252978 5.307675 5.288930 44 H 9.647221 8.110025 10.342928 8.920559 10.012818 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292620 3.274573 0.000000 34 H 9.925554 2.612026 1.778364 0.000000 35 H 8.257590 3.057096 4.236963 4.729414 0.000000 36 H 9.988274 2.501876 4.715126 4.538868 1.774128 37 H 9.058904 2.479463 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590204 3.468254 3.464098 39 H 10.533631 4.296514 4.529729 4.590440 3.534872 40 H 13.915556 4.479593 6.133071 4.638597 6.465423 41 H 13.016413 5.775436 6.598262 6.122227 5.566826 42 H 11.746167 4.901644 3.585892 2.547584 6.828773 43 H 6.629017 5.152921 4.678671 5.370261 5.910133 44 H 10.984924 6.968271 4.767687 5.189341 7.121370 45 H 4.580976 6.840414 5.934075 7.074826 6.670485 46 H 4.598004 5.564150 4.373545 5.917204 3.842687 47 H 2.671442 8.952578 7.697104 9.098739 8.168269 48 H 2.673004 8.039932 6.590064 8.252870 6.095079 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136762 4.686487 2.431167 0.000000 40 H 4.982717 6.165447 6.055318 4.945805 0.000000 41 H 4.509617 6.275373 4.785731 2.500558 4.291371 42 H 6.422517 7.178475 4.529589 5.371309 4.634913 43 H 6.812818 5.587284 6.673642 8.349924 9.327424 44 H 7.261958 8.341005 3.693475 4.687897 7.088125 45 H 7.980146 6.702321 7.475606 9.324009 11.166261 46 H 5.540299 4.967557 4.298677 6.001529 9.453424 47 H 9.715400 8.509960 8.816663 10.758860 13.264943 48 H 7.851230 7.238217 6.365964 8.066115 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241037 0.000000 43 H 10.479567 7.592994 0.000000 44 H 5.807362 4.162743 9.320948 0.000000 45 H 11.662267 9.216759 2.261788 10.140033 0.000000 46 H 8.478400 7.876586 4.774542 7.340581 4.286961 47 H 13.210015 11.081688 4.705402 11.281274 2.454515 48 H 10.520682 10.016771 6.327686 8.865348 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8419190842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2254 2122. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000403 -0.000001401 -0.000000928 2 9 0.000000163 -0.000001130 -0.000000220 3 9 0.000000048 0.000000418 0.000000056 4 8 -0.000000222 0.000000700 0.000000400 5 7 0.000000013 -0.000000616 0.000001226 6 7 -0.000000013 -0.000000146 -0.000000707 7 7 -0.000000082 0.000000175 0.000001674 8 7 -0.000000222 -0.000000666 0.000002394 9 7 -0.000000177 0.000001354 -0.000000104 10 6 -0.000000003 0.000000085 -0.000000158 11 6 0.000000106 -0.000000257 -0.000000697 12 6 0.000000004 -0.000000630 0.000000619 13 6 0.000000055 0.000000154 0.000000130 14 6 0.000000073 0.000000497 -0.000001216 15 6 0.000000036 -0.000000380 -0.000000884 16 6 0.000000005 -0.000000447 -0.000000194 17 6 -0.000000095 0.000000763 0.000000230 18 6 0.000000132 -0.000000373 -0.000000658 19 6 0.000000185 -0.000000372 -0.000000040 20 6 -0.000000079 0.000000883 0.000000183 21 6 -0.000000146 -0.000000626 0.000001847 22 6 0.000000247 -0.000001238 -0.000000829 23 6 -0.000000259 0.000000263 -0.000000106 24 6 0.000000082 -0.000000101 -0.000000560 25 6 -0.000000215 0.000000054 0.000002268 26 6 0.000000100 -0.000000487 -0.000000668 27 6 -0.000000052 0.000000610 -0.000000222 28 6 0.000000178 -0.000000001 -0.000000631 29 6 -0.000000055 0.000001007 -0.000000252 30 6 -0.000000166 0.000000634 -0.000000286 31 6 -0.000000082 0.000000966 -0.000000137 32 1 0.000000145 -0.000000654 -0.000000944 33 1 0.000000075 -0.000000650 0.000000635 34 1 0.000000157 -0.000001114 0.000000398 35 1 -0.000000028 0.000000888 -0.000001106 36 1 0.000000050 0.000000642 -0.000001275 37 1 0.000000139 0.000000303 -0.000001828 38 1 -0.000000205 0.000000596 0.000000797 39 1 -0.000000226 0.000001240 0.000000270 40 1 0.000000103 -0.000000836 -0.000000265 41 1 -0.000000230 0.000001419 0.000000292 42 1 0.000000112 -0.000001521 0.000001544 43 1 0.000000298 -0.000001608 -0.000000943 44 1 -0.000000293 0.000000456 0.000002715 45 1 0.000000210 -0.000000934 -0.000000921 46 1 -0.000000158 0.000000859 -0.000000231 47 1 0.000000082 -0.000000295 -0.000000707 48 1 -0.000000196 0.000001518 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 Search for a local minimum. Step number 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= 4.87D-11 DEPred=-4.98D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.40636893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62049 0.37951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -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 0.000019 0.000004 NO Predicted change in Energy=-1.614436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756054 2.566266 2 9 0 -3.543385 -1.064389 1.751920 3 9 0 -7.013216 -1.084971 -1.384350 4 8 0 -0.862906 0.247608 -1.285228 5 7 0 -2.102864 2.038671 0.692630 6 7 0 1.537948 -1.033561 0.245863 7 7 0 -1.813324 2.731631 -0.432869 8 7 0 -3.461668 3.752070 0.709142 9 7 0 8.616647 1.011336 -1.643867 10 6 0 -1.550181 -0.226186 -0.152431 11 6 0 -0.892478 -1.580428 0.255440 12 6 0 -1.404841 0.801804 0.992785 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804408 -2.536400 -0.938009 15 6 0 0.471521 -1.408343 0.874419 16 6 0 -3.957969 -0.864481 0.476860 17 6 0 -3.518057 -0.274834 -1.772118 18 6 0 2.642584 -0.990285 1.071788 19 6 0 -5.295656 -1.082358 0.208403 20 6 0 -4.853718 -0.481097 -2.094472 21 6 0 -3.089150 2.662021 1.353784 22 6 0 2.397834 -1.348096 2.366198 23 6 0 -5.720262 -0.881232 -1.093544 24 6 0 3.937129 -0.570120 0.504538 25 6 0 -2.655610 3.746362 -0.377884 26 6 0 5.120668 -0.636215 1.247370 27 6 0 3.989592 -0.091561 -0.808290 28 6 0 6.324539 -0.230103 0.700029 29 6 0 5.189446 0.316192 -1.365552 30 6 0 6.364497 0.249921 -0.612534 31 6 0 7.610704 0.671250 -1.184026 32 1 0 -1.541914 -2.019586 1.017021 33 1 0 -0.345654 1.026703 1.126243 34 1 0 -1.811776 0.414558 1.925207 35 1 0 -0.142166 -2.124439 -1.698776 36 1 0 -1.790168 -2.697951 -1.378302 37 1 0 -0.409415 -3.502337 -0.615963 38 1 0 -1.040492 1.204230 -1.362698 39 1 0 -2.815918 0.030278 -2.537549 40 1 0 -5.977902 -1.396749 0.987565 41 1 0 -5.224073 -0.337077 -3.102019 42 1 0 -3.493214 2.294112 2.286064 43 1 0 3.083718 -1.388980 3.198411 44 1 0 -2.683382 4.505143 -1.146711 45 1 0 5.108749 -1.015513 2.262768 46 1 0 3.072993 -0.043832 -1.382719 47 1 0 7.237131 -0.285555 1.282058 48 1 0 5.221880 0.687726 -2.383276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628546 4.258001 6.293799 0.000000 5 N 5.099216 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299916 8.705323 3.122457 4.784739 7 N 5.971790 4.709159 6.520019 2.792880 1.353061 8 N 7.173330 4.928727 6.355562 4.797117 2.186860 9 N 9.348712 12.794779 15.771952 9.517028 11.019190 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691358 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111512 6.391805 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306090 16 C 5.219907 1.355589 3.584306 3.731101 3.451995 17 C 6.257886 3.611493 3.608715 2.749515 3.664705 18 C 2.536378 6.223687 9.963737 4.401859 5.642483 19 C 6.516369 2.335213 2.342410 4.863025 4.491015 20 C 7.393018 4.105110 2.352099 4.136722 4.656648 21 C 5.972012 3.775046 6.077468 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148943 5.875994 23 C 7.477733 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599892 11.123984 5.187704 6.581997 25 C 7.105374 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689288 12.424109 6.557313 7.722834 27 C 4.970609 8.015411 11.062572 4.887662 6.626362 28 C 6.081071 9.958836 13.526683 7.471868 8.727457 29 C 6.287751 9.374805 12.282857 6.053273 7.770510 30 C 6.763470 10.270549 13.466285 7.258641 8.752102 31 C 8.193881 11.663873 14.730359 8.484797 9.987246 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316586 3.871643 7.430924 2.586452 2.073617 34 H 3.412149 2.283808 6.344819 3.351883 2.059544 35 H 4.371214 4.959768 6.956342 2.513384 5.186005 36 H 4.780915 3.942155 5.466440 3.089465 5.179009 37 H 3.808038 4.623011 7.074197 3.836100 5.939946 38 H 5.232232 4.594775 6.396432 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330192 3.869903 40 H 6.911908 2.573242 2.606734 5.833754 5.187005 41 H 8.350654 5.187911 2.590514 4.760500 5.457608 42 H 5.866590 3.401082 6.105781 4.884755 2.130107 43 H 2.453444 6.790890 11.092439 6.193325 6.702862 44 H 8.044873 6.337299 7.074836 4.632485 3.131079 45 H 4.439776 8.667339 12.658923 7.060057 7.987536 46 H 4.895008 7.392155 10.139802 3.947878 5.952595 47 H 6.782489 10.818820 14.519683 8.513860 9.642871 48 H 7.109291 9.848839 12.403140 6.198712 8.058419 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606619 10.640029 12.606901 0.000000 10 C 3.216681 2.982711 4.496955 10.349891 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547740 2.433840 3.607640 10.364654 1.545770 13 C 4.662616 3.414851 4.395578 11.798537 1.534867 14 C 3.024353 5.387506 7.022748 10.091627 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284756 4.648959 12.889420 2.569216 17 C 5.496463 3.706553 4.730305 12.203349 2.549174 18 C 1.379944 5.997647 7.738432 6.860809 4.434168 19 C 6.833881 5.204265 5.194800 14.190371 3.858991 20 C 6.829039 4.725097 5.264765 13.560278 3.840554 21 C 6.024521 2.196521 1.320054 12.195752 3.602616 22 C 2.309579 6.497138 7.943003 7.766670 4.815496 23 C 7.382332 5.362222 5.460623 14.471752 4.324852 24 C 2.457185 6.696865 8.571195 5.386514 5.537190 25 C 6.389261 1.319905 1.353287 11.668199 4.129642 26 C 3.741227 7.889603 9.654182 4.826546 6.828455 27 C 2.830046 6.464146 8.520409 4.829514 5.580087 28 C 4.874757 8.733850 10.565398 3.505536 7.920727 29 C 4.213303 7.466125 9.536843 3.508047 6.869382 30 C 5.067518 8.547978 10.515008 2.591444 7.942324 31 C 6.467559 9.675831 11.647874 1.157166 9.262365 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927066 2.737090 4.160666 9.380650 2.157690 34 H 4.017200 3.305957 3.916625 11.038407 2.189877 35 H 2.791849 5.289301 7.165928 9.303381 2.824368 36 H 4.060107 5.511328 6.982414 11.051296 2.769472 37 H 3.260341 6.392718 7.981139 10.143945 3.499911 38 H 3.774060 1.948026 4.079964 9.663156 1.941808 39 H 5.275916 3.568218 4.980937 11.509330 2.712315 40 H 7.561087 6.033644 5.737534 15.024119 4.719589 41 H 7.577489 5.307969 5.861070 13.982487 4.712732 42 H 6.367765 3.225841 2.147864 12.796039 4.009182 43 H 3.351606 7.358440 8.687286 7.734499 5.835517 44 H 7.101840 2.100456 2.148729 11.838264 4.965703 45 H 4.101078 8.320014 9.929534 5.628078 7.127242 46 H 2.447081 5.699255 7.841336 5.649220 4.787546 47 H 5.840710 9.693045 11.449670 3.485115 8.903827 48 H 4.842164 7.581275 9.713766 3.489397 7.188374 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427129 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618917 6.123393 5.429183 22 C 3.916048 4.579156 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940432 5.536894 7.038969 5.331919 3.584672 25 C 5.646630 3.480457 4.222437 6.573720 6.157775 26 C 6.167121 6.686926 8.335227 6.594930 4.727562 27 C 5.213718 5.756898 7.038781 5.382982 4.116097 28 C 7.355703 7.803451 9.433177 7.669684 5.972979 29 C 6.573780 7.020127 8.305213 6.651793 5.500028 30 C 7.534404 7.952624 9.423994 7.698228 6.299844 31 C 8.913261 9.275538 10.725577 9.009087 7.715559 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879388 2.126868 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928326 6.399858 5.605358 43 H 4.950541 5.459989 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000549 45 H 6.353205 6.880577 8.607982 6.893728 4.856512 46 H 4.557373 5.138979 6.185349 4.630863 3.704621 47 H 8.295853 8.714912 10.420349 8.640679 6.870248 48 H 7.035106 7.438025 8.547805 6.985694 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310492 6.802326 4.494545 4.988322 22 C 6.648287 7.298995 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251724 9.167429 25 C 4.866889 4.342548 7.253154 5.534448 5.064560 26 C 9.114135 9.158356 2.509402 10.477514 10.520472 27 C 8.087815 7.571483 2.481297 9.393145 8.944838 28 C 10.304475 10.148409 3.777946 11.661773 11.525001 29 C 9.405513 8.737003 3.759523 10.694420 10.101096 30 C 10.439444 9.964180 4.269390 11.764696 11.339262 31 C 11.787757 11.184375 5.703650 13.099165 12.550642 32 H 2.731916 3.837786 4.309580 3.952573 4.797539 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887870 4.129996 4.747971 4.162402 5.119904 35 H 4.569600 3.850073 4.088663 5.593006 5.005584 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298094 5.514637 5.573662 38 H 4.021842 2.914375 4.930281 5.079691 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669595 4.803014 7.064683 4.355000 5.361143 43 H 7.567516 8.338520 2.208185 8.902138 9.583409 44 H 5.752688 4.892442 7.967897 6.315099 5.520072 45 H 9.242167 9.552522 2.738802 10.605494 10.886775 46 H 7.318875 6.606582 2.665639 8.581636 7.970604 47 H 11.238940 11.180437 4.653033 12.603903 12.554991 48 H 9.739577 8.813997 4.626657 10.975817 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046464 8.836926 0.000000 24 C 7.780524 2.537805 9.793664 0.000000 25 C 2.088642 7.682499 5.596328 7.929369 0.000000 26 C 8.848209 3.028593 11.093497 1.398904 9.072979 27 C 7.897175 3.766955 9.746087 1.398316 7.685936 28 C 9.869616 4.409652 12.195003 2.419412 9.880144 29 C 9.024015 4.948627 10.978594 2.418901 8.618959 30 C 9.952692 5.211613 12.147109 2.795073 9.676905 31 C 11.175443 6.622376 13.421365 4.229350 10.747250 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834565 6.119974 4.612873 3.872317 34 H 2.647508 4.585002 5.105701 6.003149 4.137294 35 H 6.396330 4.855751 5.746914 4.889902 6.521386 36 H 6.154750 5.777781 4.339031 6.393331 6.578678 37 H 7.004298 4.627601 5.941664 5.361517 7.592478 38 H 3.701544 5.678127 5.130481 5.604605 3.168739 39 H 4.705656 7.289024 3.369156 7.430909 4.301062 40 H 4.995259 8.488578 2.159434 9.961148 6.273250 41 H 5.779849 9.434884 2.139224 9.848308 5.540071 42 H 1.080634 6.926511 5.144347 8.160127 3.147575 43 H 7.610358 1.079206 9.807586 2.942073 8.491261 44 H 3.132766 8.509976 6.183728 8.503886 1.080562 45 H 9.030839 2.733197 11.338003 2.159268 9.483341 46 H 7.265129 4.026329 8.837770 2.141366 6.942057 47 H 10.738968 5.071799 13.186824 3.402283 10.811017 48 H 9.323984 5.888744 11.129038 3.401798 8.685143 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135682 8.073649 7.512903 8.385550 33 H 5.714950 4.877222 6.800933 6.111563 6.975161 34 H 7.044315 6.433042 8.253258 7.736658 8.562632 35 H 6.212246 4.690094 7.152695 5.873143 7.011003 36 H 7.674931 6.365832 8.732594 7.602647 8.704879 37 H 6.501422 5.569708 7.601677 6.818379 7.743729 38 H 6.939711 5.223810 7.781763 6.292912 7.503820 39 H 8.818119 7.022830 9.700395 8.095750 9.382640 40 H 11.127631 10.211736 12.360978 11.540406 12.554149 41 H 11.225878 9.498057 12.158842 10.577498 11.867479 42 H 9.157766 8.441496 10.260382 9.624711 10.476405 43 H 2.919312 4.307848 4.252978 5.307679 5.288933 44 H 9.647195 8.110043 10.342903 8.920572 10.012810 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292607 3.274576 0.000000 34 H 9.925540 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236961 4.729414 0.000000 36 H 9.988276 2.501875 4.715126 4.538871 1.774128 37 H 9.058909 2.479464 4.852994 4.875062 1.772712 38 H 8.669439 4.038252 2.590202 3.468253 3.464098 39 H 10.533628 4.296510 4.529729 4.590443 3.534869 40 H 13.915554 4.479596 6.133071 4.638600 6.465429 41 H 13.016410 5.775433 6.598262 6.122232 5.566825 42 H 11.746157 4.901637 3.585895 2.547583 6.828768 43 H 6.629020 5.152921 4.678674 5.370257 5.910132 44 H 10.984914 6.968269 4.767686 5.189341 7.121370 45 H 4.580976 6.840421 5.934041 7.074794 6.670506 46 H 4.598005 5.564146 4.373567 5.917217 3.842663 47 H 2.671442 8.952582 7.697073 9.098709 8.168285 48 H 2.673004 8.039929 6.590073 8.252876 6.095064 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136758 4.686483 2.431168 0.000000 40 H 4.982727 6.165456 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422511 7.178468 4.529587 5.371305 4.634893 43 H 6.812817 5.587280 6.673646 8.349924 9.327424 44 H 7.261957 8.341004 3.693476 4.687900 7.088111 45 H 7.980165 6.702351 7.475588 9.324004 11.166257 46 H 5.540280 4.967528 4.298699 6.001533 9.453429 47 H 9.715415 8.509984 8.816645 10.758854 13.264937 48 H 7.851217 7.238198 6.365976 8.066116 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479566 7.592996 0.000000 44 H 5.807360 4.162743 9.320955 0.000000 45 H 11.662264 9.216720 2.261781 10.139994 0.000000 46 H 8.478401 7.876613 4.774546 7.340621 4.286961 47 H 13.210011 11.081652 4.705401 11.281235 2.454515 48 H 10.520682 10.016790 6.327691 8.865378 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422890460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000261 -0.000001351 -0.000000999 2 9 0.000000203 -0.000001142 -0.000000275 3 9 -0.000000031 0.000000390 0.000000019 4 8 -0.000000081 0.000000634 0.000000242 5 7 0.000000061 -0.000000519 0.000001273 6 7 0.000000141 -0.000000050 -0.000000641 7 7 -0.000000256 0.000000115 0.000001748 8 7 -0.000000116 -0.000000492 0.000002315 9 7 -0.000000039 0.000001361 -0.000000138 10 6 0.000000016 -0.000000001 0.000000108 11 6 0.000000117 -0.000000184 -0.000000739 12 6 0.000000016 -0.000000599 0.000000634 13 6 0.000000029 0.000000111 0.000000012 14 6 0.000000040 0.000000456 -0.000001259 15 6 0.000000050 -0.000000505 -0.000000668 16 6 0.000000027 -0.000000504 -0.000000014 17 6 -0.000000162 0.000000782 0.000000120 18 6 0.000000201 -0.000000499 -0.000000685 19 6 0.000000063 -0.000000393 -0.000000148 20 6 -0.000000170 0.000000881 0.000000194 21 6 -0.000000026 -0.000000939 0.000001711 22 6 0.000000225 -0.000001126 -0.000000925 23 6 -0.000000037 0.000000312 0.000000001 24 6 0.000000004 -0.000000079 -0.000000617 25 6 -0.000000225 0.000000069 0.000002299 26 6 0.000000164 -0.000000433 -0.000000707 27 6 0.000000009 0.000000668 -0.000000336 28 6 0.000000118 -0.000000035 -0.000000762 29 6 -0.000000015 0.000001009 -0.000000066 30 6 0.000000030 0.000000683 -0.000000377 31 6 -0.000000568 0.000000862 0.000000018 32 1 0.000000168 -0.000000625 -0.000000937 33 1 0.000000005 -0.000000647 0.000000626 34 1 0.000000133 -0.000001146 0.000000412 35 1 -0.000000020 0.000000915 -0.000001108 36 1 0.000000010 0.000000651 -0.000001283 37 1 0.000000123 0.000000306 -0.000001822 38 1 -0.000000190 0.000000706 0.000000773 39 1 -0.000000208 0.000001237 0.000000287 40 1 0.000000151 -0.000000849 -0.000000246 41 1 -0.000000223 0.000001423 0.000000282 42 1 0.000000055 -0.000001435 0.000001609 43 1 0.000000322 -0.000001586 -0.000000935 44 1 -0.000000321 0.000000484 0.000002715 45 1 0.000000230 -0.000001040 -0.000000901 46 1 -0.000000112 0.000000949 -0.000000188 47 1 0.000000081 -0.000000405 -0.000000693 48 1 -0.000000254 0.000001578 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000064 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.27D-11 DEPred=-1.61D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.13646770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38304 0.61696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 -0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 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-3.14021 D97 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12768 D105 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 -0.00000 0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 -0.00000 0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 -0.00000 0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.090471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756046 2.566270 2 9 0 -3.543386 -1.064390 1.751921 3 9 0 -7.013214 -1.084978 -1.384353 4 8 0 -0.862906 0.247607 -1.285227 5 7 0 -2.102866 2.038673 0.692627 6 7 0 1.537949 -1.033559 0.245866 7 7 0 -1.813325 2.731631 -0.432873 8 7 0 -3.461670 3.752072 0.709134 9 7 0 8.616647 1.011333 -1.643869 10 6 0 -1.550182 -0.226185 -0.152430 11 6 0 -0.892478 -1.580426 0.255445 12 6 0 -1.404843 0.801806 0.992785 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804407 -2.536400 -0.938003 15 6 0 0.471521 -1.408340 0.874423 16 6 0 -3.957970 -0.864483 0.476860 17 6 0 -3.518056 -0.274836 -1.772118 18 6 0 2.642584 -0.990282 1.071790 19 6 0 -5.295655 -1.082362 0.208402 20 6 0 -4.853716 -0.481102 -2.094473 21 6 0 -3.089153 2.662024 1.353778 22 6 0 2.397835 -1.348089 2.366201 23 6 0 -5.720260 -0.881237 -1.093546 24 6 0 3.937129 -0.570120 0.504538 25 6 0 -2.655611 3.746362 -0.377891 26 6 0 5.120673 -0.636238 1.247362 27 6 0 3.989588 -0.091538 -0.808282 28 6 0 6.324543 -0.230127 0.700020 29 6 0 5.189442 0.316214 -1.365544 30 6 0 6.364497 0.249920 -0.612535 31 6 0 7.610704 0.671248 -1.184028 32 1 0 -1.541913 -2.019583 1.017026 33 1 0 -0.345657 1.026706 1.126245 34 1 0 -1.811780 0.414562 1.925206 35 1 0 -0.142165 -2.124441 -1.698770 36 1 0 -1.790167 -2.697953 -1.378296 37 1 0 -0.409413 -3.502337 -0.615955 38 1 0 -1.040492 1.204229 -1.362698 39 1 0 -2.815917 0.030276 -2.537549 40 1 0 -5.977902 -1.396753 0.987564 41 1 0 -5.224071 -0.337082 -3.102020 42 1 0 -3.493218 2.294117 2.286059 43 1 0 3.083719 -1.388970 3.198414 44 1 0 -2.683381 4.505141 -1.146719 45 1 0 5.108756 -1.015555 2.262752 46 1 0 3.072986 -0.043792 -1.382704 47 1 0 7.237139 -0.285598 1.282042 48 1 0 5.221873 0.687766 -2.383262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729060 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099216 3.581368 6.179204 2.942333 0.000000 6 N 2.557395 5.299916 8.705323 3.122456 4.784741 7 N 5.971789 4.709162 6.520021 2.792880 1.353061 8 N 7.173330 4.928731 6.355566 4.797116 2.186860 9 N 9.348712 12.794781 15.771951 9.517028 11.019193 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691358 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111510 6.391803 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030997 4.306091 16 C 5.219908 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963737 4.401859 5.642485 19 C 6.516371 2.335213 2.342410 4.863025 4.491017 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972013 3.775050 6.077470 4.213067 1.341063 22 C 1.717333 5.979627 10.134285 5.148942 5.875996 23 C 7.477734 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599893 11.123984 5.187704 6.582000 25 C 7.105373 5.335501 6.583580 4.034642 2.089913 26 C 4.708383 8.689293 12.424110 6.557316 7.722849 27 C 4.970609 8.015409 11.062570 4.887657 6.626351 28 C 6.081071 9.958841 13.526683 7.471871 8.727471 29 C 6.287751 9.374803 12.282855 6.053269 7.770501 30 C 6.763469 10.270550 13.466285 7.258641 8.752104 31 C 8.193880 11.663874 14.730358 8.484797 9.987249 32 H 2.772095 2.336313 6.047747 3.301753 4.109665 33 H 3.316585 3.871643 7.430924 2.586452 2.073617 34 H 3.412151 2.283809 6.344819 3.351883 2.059544 35 H 4.371214 4.959766 6.956339 2.513384 5.186005 36 H 4.780916 3.942152 5.466438 3.089466 5.179009 37 H 3.808039 4.623008 7.074196 3.836100 5.939946 38 H 5.232231 4.594775 6.396433 0.976045 2.459532 39 H 6.472756 4.486319 4.493435 2.330192 3.869901 40 H 6.911909 2.573242 2.606734 5.833754 5.187007 41 H 8.350655 5.187911 2.590514 4.760500 5.457607 42 H 5.866592 3.401086 6.105782 4.884755 2.130107 43 H 2.453444 6.790892 11.092440 6.193324 6.702863 44 H 8.044872 6.337302 7.074840 4.632485 3.131079 45 H 4.439776 8.667347 12.658924 7.060062 7.987559 46 H 4.895007 7.392149 10.139798 3.947867 5.952571 47 H 6.782489 10.818827 14.519684 8.513865 9.642891 48 H 7.109290 9.848834 12.403137 6.198705 8.058402 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640031 12.606904 0.000000 10 C 3.216682 2.982711 4.496956 10.349892 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547743 2.433840 3.607640 10.364657 1.545770 13 C 4.662616 3.414852 4.395580 11.798538 1.534867 14 C 3.024352 5.387506 7.022748 10.091626 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503368 4.284758 4.648962 12.889421 2.569216 17 C 5.496463 3.706552 4.730305 12.203348 2.549174 18 C 1.379944 5.997647 7.738434 6.860809 4.434168 19 C 6.833881 5.204267 5.194804 14.190371 3.858991 20 C 6.829039 4.725097 5.264766 13.560277 3.840554 21 C 6.024523 2.196521 1.320054 12.195755 3.602617 22 C 2.309579 6.497138 7.943005 7.766670 4.815497 23 C 7.382332 5.362224 5.460626 14.471752 4.324852 24 C 2.457185 6.696866 8.571198 5.386514 5.537191 25 C 6.389262 1.319905 1.353287 11.668200 4.129642 26 C 3.741226 7.889617 9.654199 4.826546 6.828460 27 C 2.830047 6.464133 8.520396 4.829514 5.580083 28 C 4.874756 8.733862 10.565413 3.505536 7.920731 29 C 4.213304 7.466114 9.536831 3.508047 6.869379 30 C 5.067518 8.547979 10.515010 2.591444 7.942324 31 C 6.467559 9.675833 11.647876 1.157166 9.262365 32 H 3.324527 4.974928 6.090343 10.929921 2.141021 33 H 2.927069 2.737090 4.160666 9.380654 2.157690 34 H 4.017203 3.305957 3.916625 11.038412 2.189877 35 H 2.791848 5.289301 7.165928 9.303381 2.824368 36 H 4.060106 5.511328 6.982414 11.051295 2.769472 37 H 3.260340 6.392718 7.981139 10.143944 3.499911 38 H 3.774060 1.948025 4.079963 9.663157 1.941808 39 H 5.275916 3.568216 4.980935 11.509329 2.712315 40 H 7.561087 6.033647 5.737539 15.024120 4.719589 41 H 7.577488 5.307969 5.861070 13.982486 4.712732 42 H 6.367767 3.225841 2.147864 12.796043 4.009182 43 H 3.351606 7.358439 8.687286 7.734498 5.835517 44 H 7.101840 2.100456 2.148729 11.838264 4.965703 45 H 4.101076 8.320036 9.929562 5.628078 7.127248 46 H 2.447084 5.699226 7.841307 5.649219 4.787538 47 H 5.840709 9.693064 11.449695 3.485115 8.903833 48 H 4.842166 7.581254 9.713743 3.489397 7.188368 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427131 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857961 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579158 6.194221 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518350 24 C 4.940432 5.536898 7.038969 5.331918 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157775 26 C 6.167120 6.686938 8.335230 6.594922 4.727562 27 C 5.213719 5.756891 7.038778 5.382989 4.116098 28 C 7.355702 7.803462 9.433180 7.669677 5.972979 29 C 6.573781 7.020122 8.305210 6.651799 5.500029 30 C 7.534404 7.952627 9.423994 7.698227 6.299844 31 C 8.913261 9.275540 10.725577 9.009086 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104928 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772056 3.757181 39 H 3.754304 3.879387 2.126868 3.632155 4.951607 40 H 5.141135 5.074107 3.422019 5.636635 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928327 6.399858 5.605360 43 H 4.950541 5.459990 7.196490 5.791723 3.496411 44 H 6.496733 4.463948 5.020058 7.290913 7.000549 45 H 6.353202 6.880596 8.607987 6.893714 4.856510 46 H 4.557376 5.138962 6.185343 4.630878 3.704623 47 H 8.295851 8.714928 10.420353 8.640669 6.870247 48 H 7.035108 7.438014 8.547800 6.985704 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736319 4.310491 6.802328 4.494548 4.988322 22 C 6.648288 7.298995 1.365074 7.994780 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800651 1.474503 9.251724 9.167429 25 C 4.866892 4.342548 7.253155 5.534451 5.064561 26 C 9.114138 9.158357 2.509401 10.477517 10.520474 27 C 8.087812 7.571480 2.481297 9.393142 8.944836 28 C 10.304479 10.148411 3.777946 11.661776 11.525002 29 C 9.405511 8.737000 3.759523 10.694418 10.101093 30 C 10.439444 9.964179 4.269390 11.764696 11.339261 31 C 11.787758 11.184375 5.703649 13.099165 12.550641 32 H 2.731916 3.837787 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605661 5.458304 5.741873 34 H 2.887870 4.129995 4.747975 4.162401 5.119903 35 H 4.569598 3.850072 4.088662 5.593004 5.005583 36 H 3.391546 3.002031 5.344937 4.173271 3.848724 37 H 4.554643 4.627865 4.298092 5.514635 5.573662 38 H 4.021843 2.914376 4.930280 5.079692 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669598 4.803014 7.064687 4.355003 5.361143 43 H 7.567517 8.338520 2.208184 8.902140 9.583410 44 H 5.752691 4.892442 7.967897 6.315103 5.520073 45 H 9.242172 9.552525 2.738801 10.605498 10.886777 46 H 7.318869 6.606577 2.665639 8.581631 7.970600 47 H 11.238945 11.180440 4.653033 12.603907 12.554993 48 H 9.739573 8.813992 4.626657 10.975813 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046466 8.836927 0.000000 24 C 7.780527 2.537804 9.793663 0.000000 25 C 2.088642 7.682499 5.596330 7.929371 0.000000 26 C 8.848226 3.028593 11.093498 1.398904 9.072994 27 C 7.897163 3.766954 9.746084 1.398316 7.685922 28 C 9.869631 4.409652 12.195004 2.419412 9.880158 29 C 9.024005 4.948625 10.978592 2.418901 8.618946 30 C 9.952695 5.211613 12.147109 2.795073 9.676907 31 C 11.175446 6.622375 13.421364 4.229350 10.747251 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202000 3.834566 6.119974 4.612877 3.872317 34 H 2.647508 4.585006 5.105700 6.003154 4.137294 35 H 6.396330 4.855751 5.746912 4.889901 6.521385 36 H 6.154750 5.777781 4.339029 6.393330 6.578678 37 H 7.004299 4.627600 5.941663 5.361515 7.592478 38 H 3.701544 5.678126 5.130482 5.604605 3.168738 39 H 4.705655 7.289024 3.369156 7.430909 4.301060 40 H 4.995263 8.488579 2.159434 9.961148 6.273255 41 H 5.779849 9.434884 2.139224 9.848308 5.540071 42 H 1.080634 6.926515 5.144348 8.160131 3.147575 43 H 7.610360 1.079206 9.807587 2.942073 8.491260 44 H 3.132766 8.509976 6.183731 8.503887 1.080562 45 H 9.030866 2.733198 11.338006 2.159268 9.483367 46 H 7.265104 4.026327 8.837766 2.141366 6.942027 47 H 10.738991 5.071799 13.186827 3.402283 10.811039 48 H 9.323965 5.888742 11.129035 3.401798 8.685118 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808579 6.135684 8.073648 7.512904 8.385549 33 H 5.714964 4.877214 6.800946 6.111557 6.975165 34 H 7.044328 6.433037 8.253270 7.736654 8.562637 35 H 6.212239 4.690101 7.152688 5.873149 7.011002 36 H 7.674924 6.365838 8.732588 7.602652 8.704878 37 H 6.501409 5.569718 7.601666 6.818387 7.743727 38 H 6.939718 5.223801 7.781769 6.292905 7.503820 39 H 8.818120 7.022827 9.700396 8.095747 9.382639 40 H 11.127634 10.211734 12.360981 11.540405 12.554149 41 H 11.225878 9.498055 12.158842 10.577495 11.867477 42 H 9.157783 8.441486 10.260398 9.624702 10.476409 43 H 2.919313 4.307846 4.252979 5.307677 5.288931 44 H 9.647211 8.110026 10.342917 8.920557 10.012810 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292611 3.274574 0.000000 34 H 9.925545 2.612027 1.778364 0.000000 35 H 8.257592 3.057096 4.236962 4.729414 0.000000 36 H 9.988275 2.501875 4.715127 4.538870 1.774128 37 H 9.058907 2.479464 4.852995 4.875062 1.772712 38 H 8.669439 4.038252 2.590202 3.468253 3.464098 39 H 10.533627 4.296512 4.529729 4.590442 3.534869 40 H 13.915554 4.479596 6.133072 4.638600 6.465426 41 H 13.016408 5.775434 6.598262 6.122230 5.566824 42 H 11.746161 4.901638 3.585895 2.547583 6.828768 43 H 6.629018 5.152921 4.678674 5.370260 5.910132 44 H 10.984914 6.968269 4.767686 5.189341 7.121369 45 H 4.580976 6.840418 5.934063 7.074814 6.670492 46 H 4.598004 5.564148 4.373546 5.917204 3.842681 47 H 2.671442 8.952580 7.697091 9.098726 8.168275 48 H 2.673004 8.039931 6.590061 8.252867 6.095075 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136760 4.686485 2.431167 0.000000 40 H 4.982723 6.165453 6.055317 4.945805 0.000000 41 H 4.509616 6.275371 4.785731 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371304 4.634897 43 H 6.812817 5.587280 6.673645 8.349924 9.327426 44 H 7.261958 8.341004 3.693475 4.687898 7.088116 45 H 7.980153 6.702330 7.475599 9.324007 11.166262 46 H 5.540293 4.967549 4.298680 6.001527 9.453425 47 H 9.715406 8.509969 8.816655 10.758856 13.264942 48 H 7.851226 7.238212 6.365963 8.066112 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479566 7.592998 0.000000 44 H 5.807360 4.162743 9.320953 0.000000 45 H 11.662265 9.216748 2.261787 10.140020 0.000000 46 H 8.478397 7.876590 4.774543 7.340589 4.286961 47 H 13.210011 11.081676 4.705402 11.281258 2.454515 48 H 10.520678 10.016772 6.327688 8.865350 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422124226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000302 -0.000001386 -0.000000930 2 9 0.000000196 -0.000001143 -0.000000244 3 9 -0.000000052 0.000000393 0.000000016 4 8 -0.000000075 0.000000656 0.000000277 5 7 -0.000000011 -0.000000526 0.000001407 6 7 0.000000017 -0.000000019 -0.000000639 7 7 -0.000000171 0.000000168 0.000001621 8 7 -0.000000075 -0.000000650 0.000002363 9 7 -0.000000236 0.000001310 -0.000000050 10 6 -0.000000026 -0.000000015 -0.000000023 11 6 0.000000071 -0.000000187 -0.000000758 12 6 0.000000047 -0.000000673 0.000000636 13 6 -0.000000051 0.000000095 0.000000047 14 6 0.000000041 0.000000476 -0.000001268 15 6 0.000000240 -0.000000454 -0.000000770 16 6 0.000000083 -0.000000454 -0.000000162 17 6 -0.000000091 0.000000761 0.000000222 18 6 0.000000050 -0.000000511 -0.000000731 19 6 0.000000116 -0.000000386 -0.000000073 20 6 -0.000000132 0.000000895 0.000000156 21 6 -0.000000120 -0.000000824 0.000001722 22 6 0.000000231 -0.000001178 -0.000000832 23 6 -0.000000096 0.000000307 -0.000000003 24 6 0.000000098 -0.000000089 -0.000000539 25 6 -0.000000272 0.000000139 0.000002310 26 6 0.000000173 -0.000000403 -0.000000671 27 6 -0.000000080 0.000000617 -0.000000385 28 6 0.000000038 -0.000000067 -0.000000548 29 6 -0.000000122 0.000000985 -0.000000208 30 6 -0.000000080 0.000000638 -0.000000284 31 6 -0.000000035 0.000001031 -0.000000232 32 1 0.000000172 -0.000000634 -0.000000924 33 1 0.000000041 -0.000000634 0.000000629 34 1 0.000000130 -0.000001139 0.000000428 35 1 -0.000000033 0.000000908 -0.000001089 36 1 0.000000026 0.000000654 -0.000001273 37 1 0.000000123 0.000000308 -0.000001821 38 1 -0.000000188 0.000000657 0.000000782 39 1 -0.000000212 0.000001223 0.000000283 40 1 0.000000130 -0.000000843 -0.000000238 41 1 -0.000000234 0.000001419 0.000000267 42 1 0.000000088 -0.000001428 0.000001553 43 1 0.000000312 -0.000001596 -0.000000949 44 1 -0.000000313 0.000000475 0.000002714 45 1 0.000000219 -0.000000969 -0.000000904 46 1 -0.000000120 0.000000882 -0.000000217 47 1 0.000000109 -0.000000331 -0.000000667 48 1 -0.000000230 0.000001540 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 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= -1.18D-11 DEPred=-2.09D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.63016580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. 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 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11147 0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 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-0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.325230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756064 2.566262 2 9 0 -3.543384 -1.064385 1.751921 3 9 0 -7.013218 -1.084963 -1.384347 4 8 0 -0.862905 0.247607 -1.285230 5 7 0 -2.102860 2.038670 0.692632 6 7 0 1.537948 -1.033563 0.245862 7 7 0 -1.813321 2.731630 -0.432867 8 7 0 -3.461666 3.752067 0.709145 9 7 0 8.616644 1.011344 -1.643864 10 6 0 -1.550181 -0.226187 -0.152433 11 6 0 -0.892479 -1.580430 0.255438 12 6 0 -1.404837 0.801802 0.992784 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804409 -2.536401 -0.938013 15 6 0 0.471520 -1.408348 0.874416 16 6 0 -3.957969 -0.864477 0.476861 17 6 0 -3.518057 -0.274833 -1.772118 18 6 0 2.642583 -0.990289 1.071787 19 6 0 -5.295656 -1.082352 0.208405 20 6 0 -4.853719 -0.481094 -2.094471 21 6 0 -3.089146 2.662018 1.353787 22 6 0 2.397834 -1.348104 2.366196 23 6 0 -5.720262 -0.881226 -1.093542 24 6 0 3.937128 -0.570122 0.504537 25 6 0 -2.655608 3.746361 -0.377880 26 6 0 5.120664 -0.636200 1.247376 27 6 0 3.989593 -0.091575 -0.808295 28 6 0 6.324534 -0.230086 0.700036 29 6 0 5.189447 0.316180 -1.365556 30 6 0 6.364495 0.249924 -0.612533 31 6 0 7.610702 0.671256 -1.184024 32 1 0 -1.541915 -2.019589 1.017017 33 1 0 -0.345650 1.026700 1.126240 34 1 0 -1.811770 0.414555 1.925207 35 1 0 -0.142167 -2.124440 -1.698779 36 1 0 -1.790170 -2.697950 -1.378307 37 1 0 -0.409418 -3.502339 -0.615968 38 1 0 -1.040492 1.204229 -1.362700 39 1 0 -2.815918 0.030277 -2.537550 40 1 0 -5.977902 -1.396741 0.987568 41 1 0 -5.224074 -0.337074 -3.102018 42 1 0 -3.493209 2.294108 2.286067 43 1 0 3.083717 -1.388991 3.198408 44 1 0 -2.683381 4.505142 -1.146707 45 1 0 5.108743 -1.015486 2.262778 46 1 0 3.072996 -0.043858 -1.382728 47 1 0 7.237124 -0.285525 1.282069 48 1 0 5.221882 0.687703 -2.383284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628547 4.258001 6.293799 0.000000 5 N 5.099218 3.581362 6.179202 2.942334 0.000000 6 N 2.557396 5.299915 8.705323 3.122456 4.784736 7 N 5.971793 4.709156 6.520017 2.792881 1.353061 8 N 7.173331 4.928719 6.355556 4.797116 2.186860 9 N 9.348713 12.794776 15.771951 9.517025 11.019182 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355928 2.390868 3.841100 12 C 3.691359 2.938082 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910165 14 C 3.908878 4.111515 6.391806 2.806186 5.027549 15 C 1.748212 4.124049 7.824825 3.030998 4.306089 16 C 5.219907 1.355589 3.584306 3.731101 3.451992 17 C 6.257885 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223685 9.963736 4.401859 5.642480 19 C 6.516369 2.335213 2.342410 4.863025 4.491013 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972013 3.775039 6.077465 4.213067 1.341063 22 C 1.717333 5.979624 10.134283 5.148944 5.875993 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599889 11.123983 5.187703 6.581992 25 C 7.105376 5.335492 6.583573 4.034643 2.089913 26 C 4.708383 8.689283 12.424107 6.557310 7.722822 27 C 4.970609 8.015411 11.062572 4.887664 6.626365 28 C 6.081072 9.958832 13.526681 7.471865 8.727444 29 C 6.287752 9.374804 12.282857 6.053274 7.770511 30 C 6.763470 10.270546 13.466284 7.258639 8.752095 31 C 8.193881 11.663869 14.730358 8.484795 9.987239 32 H 2.772095 2.336316 6.047745 3.301753 4.109665 33 H 3.316590 3.871643 7.430924 2.586451 2.073617 34 H 3.412148 2.283808 6.344821 3.351883 2.059544 35 H 4.371213 4.959771 6.956344 2.513384 5.186005 36 H 4.780915 3.942159 5.466442 3.089465 5.179009 37 H 3.808036 4.623014 7.074198 3.836100 5.939946 38 H 5.232235 4.594773 6.396431 0.976045 2.459534 39 H 6.472756 4.486319 4.493435 2.330193 3.869906 40 H 6.911908 2.573242 2.606734 5.833754 5.187002 41 H 8.350653 5.187911 2.590514 4.760500 5.457610 42 H 5.866589 3.401074 6.105777 4.884754 2.130107 43 H 2.453444 6.790888 11.092437 6.193326 6.702862 44 H 8.044876 6.337293 7.074831 4.632486 3.131079 45 H 4.439776 8.667334 12.658921 7.060053 7.987518 46 H 4.895008 7.392157 10.139803 3.947883 5.952606 47 H 6.782489 10.818814 14.519680 8.513855 9.642853 48 H 7.109291 9.848839 12.403140 6.198714 8.058425 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640023 12.606894 0.000000 10 C 3.216680 2.982712 4.496954 10.349888 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547737 2.433840 3.607640 10.364646 1.545770 13 C 4.662615 3.414851 4.395575 11.798535 1.534867 14 C 3.024354 5.387507 7.022747 10.091629 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284753 4.648952 12.889417 2.569216 17 C 5.496462 3.706554 4.730304 12.203347 2.549174 18 C 1.379944 5.997645 7.738430 6.860809 4.434166 19 C 6.833880 5.204262 5.194793 14.190368 3.858991 20 C 6.829039 4.725097 5.264763 13.560276 3.840554 21 C 6.024518 2.196521 1.320053 12.195744 3.602615 22 C 2.309579 6.497139 7.943003 7.766671 4.815496 23 C 7.382332 5.362221 5.460618 14.471751 4.324852 24 C 2.457185 6.696862 8.571191 5.386514 5.537188 25 C 6.389260 1.319905 1.353287 11.668192 4.129641 26 C 3.741228 7.889592 9.654169 4.826546 6.828451 27 C 2.830045 6.464152 8.520415 4.829514 5.580087 28 C 4.874758 8.733838 10.565384 3.505536 7.920723 29 C 4.213303 7.466128 9.536847 3.508047 6.869382 30 C 5.067518 8.547972 10.515002 2.591444 7.942321 31 C 6.467559 9.675825 11.647867 1.157166 9.262362 32 H 3.324527 4.974928 6.090340 10.929921 2.141021 33 H 2.927061 2.737090 4.160667 9.380641 2.157689 34 H 4.017195 3.305957 3.916624 11.038399 2.189878 35 H 2.791850 5.289302 7.165927 9.303383 2.824368 36 H 4.060108 5.511328 6.982412 11.051297 2.769472 37 H 3.260343 6.392718 7.981137 10.143949 3.499911 38 H 3.774060 1.948027 4.079964 9.663153 1.941808 39 H 5.275915 3.568221 4.980938 11.509329 2.712315 40 H 7.561086 6.033641 5.737525 15.024117 4.719589 41 H 7.577488 5.307970 5.861069 13.982486 4.712732 42 H 6.367760 3.225841 2.147864 12.796030 4.009180 43 H 3.351606 7.358442 8.687286 7.734500 5.835517 44 H 7.101839 2.100456 2.148729 11.838258 4.965702 45 H 4.101080 8.319998 9.929514 5.628078 7.127236 46 H 2.447078 5.699269 7.841351 5.649220 4.787549 47 H 5.840711 9.693028 11.449651 3.485115 8.903822 48 H 4.842163 7.581283 9.713776 3.489397 7.188374 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839549 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427125 5.906565 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857965 5.814651 20 C 4.735190 4.803306 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618915 6.123392 5.429182 22 C 3.916048 4.579154 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189355 6.518350 24 C 4.940432 5.536889 7.038967 5.331921 3.584672 25 C 5.646630 3.480457 4.222434 6.573719 6.157776 26 C 6.167123 6.686915 8.335224 6.594936 4.727563 27 C 5.213717 5.756899 7.038781 5.382979 4.116096 28 C 7.355704 7.803440 9.433173 7.669689 5.972980 29 C 6.573779 7.020126 8.305212 6.651791 5.500028 30 C 7.534404 7.952617 9.423992 7.698229 6.299844 31 C 8.913261 9.275530 10.725575 9.009088 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551873 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772056 3.757183 39 H 3.754301 3.879389 2.126869 3.632151 4.951606 40 H 5.141137 5.074106 3.422019 5.636641 6.450425 41 H 5.619712 5.714107 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928323 6.399855 5.605356 43 H 4.950541 5.459988 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000550 45 H 6.353207 6.880562 8.607978 6.893737 4.856514 46 H 4.557371 5.138986 6.185351 4.630854 3.704620 47 H 8.295854 8.714898 10.420345 8.640687 6.870248 48 H 7.035104 7.438028 8.547805 6.985689 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310492 6.802322 4.494540 4.988321 22 C 6.648286 7.298994 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800650 1.474503 9.251722 9.167429 25 C 4.866884 4.342548 7.253153 5.534442 5.064558 26 C 9.114131 9.158354 2.509402 10.477511 10.520471 27 C 8.087815 7.571483 2.481297 9.393145 8.944839 28 C 10.304472 10.148407 3.777946 11.661770 11.524999 29 C 9.405513 8.737003 3.759524 10.694420 10.101096 30 C 10.439441 9.964178 4.269390 11.764694 11.339261 31 C 11.787755 11.184374 5.703650 13.099163 12.550641 32 H 2.731916 3.837784 4.309580 3.952573 4.797537 33 H 4.128813 4.489837 3.605654 5.458304 5.741873 34 H 2.887871 4.129998 4.747965 4.162403 5.119906 35 H 4.569602 3.850073 4.088663 5.593009 5.005585 36 H 3.391552 3.002029 5.344938 4.173277 3.848723 37 H 4.554647 4.627863 4.298095 5.514640 5.573661 38 H 4.021841 2.914375 4.930281 5.079689 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669590 4.803013 7.064678 4.354994 5.361142 43 H 7.567514 8.338519 2.208185 8.902137 9.583409 44 H 5.752683 4.892442 7.967896 6.315093 5.520070 45 H 9.242163 9.552520 2.738803 10.605491 10.886773 46 H 7.318877 6.606584 2.665639 8.581638 7.970606 47 H 11.238935 11.180434 4.653034 12.603899 12.554989 48 H 9.739577 8.813997 4.626657 10.975817 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046461 8.836925 0.000000 24 C 7.780519 2.537805 9.793663 0.000000 25 C 2.088642 7.682500 5.596324 7.929367 0.000000 26 C 8.848195 3.028592 11.093495 1.398905 9.072967 27 C 7.897178 3.766956 9.746087 1.398316 7.685943 28 C 9.869602 4.409652 12.195001 2.419412 9.880132 29 C 9.024017 4.948627 10.978594 2.418901 8.618964 30 C 9.952685 5.211614 12.147108 2.795073 9.676900 31 C 11.175436 6.622376 13.421363 4.229350 10.747245 32 H 4.942143 4.218151 4.817563 5.690650 6.035912 33 H 3.202002 3.834564 6.119974 4.612866 3.872318 34 H 2.647508 4.584998 5.105703 6.003142 4.137294 35 H 6.396329 4.855751 5.746916 4.889903 6.521386 36 H 6.154749 5.777781 4.339033 6.393332 6.578677 37 H 7.004297 4.627601 5.941665 5.361519 7.592478 38 H 3.701545 5.678128 5.130480 5.604604 3.168739 39 H 4.705658 7.289024 3.369156 7.430909 4.301065 40 H 4.995253 8.488577 2.159433 9.961147 6.273244 41 H 5.779850 9.434883 2.139224 9.848308 5.540071 42 H 1.080634 6.926508 5.144343 8.160120 3.147575 43 H 7.610358 1.079206 9.807585 2.942074 8.491263 44 H 3.132766 8.509978 6.183724 8.503884 1.080562 45 H 9.030819 2.733196 11.338001 2.159269 9.483323 46 H 7.265141 4.026329 8.837771 2.141366 6.942074 47 H 10.738949 5.071799 13.186822 3.402283 10.810999 48 H 9.323991 5.888745 11.129039 3.401798 8.685154 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135682 8.073650 7.512902 8.385550 33 H 5.714937 4.877222 6.800920 6.111561 6.975153 34 H 7.044302 6.433041 8.253245 7.736655 8.562624 35 H 6.212252 4.690090 7.152700 5.873139 7.011005 36 H 7.674937 6.365828 8.732599 7.602644 8.704880 37 H 6.501431 5.569704 7.601685 6.818376 7.743732 38 H 6.939706 5.223813 7.781757 6.292914 7.503817 39 H 8.818118 7.022831 9.700393 8.095751 9.382639 40 H 11.127628 10.211736 12.360975 11.540406 12.554147 41 H 11.225877 9.498058 12.158841 10.577498 11.867478 42 H 9.157751 8.441498 10.260367 9.624711 10.476397 43 H 2.919311 4.307850 4.252978 5.307681 5.288934 44 H 9.647184 8.110051 10.342891 8.920578 10.012806 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292598 3.274577 0.000000 34 H 9.925532 2.612027 1.778364 0.000000 35 H 8.257594 3.057096 4.236959 4.729413 0.000000 36 H 9.988277 2.501875 4.715126 4.538872 1.774128 37 H 9.058913 2.479464 4.852994 4.875061 1.772712 38 H 8.669437 4.038251 2.590201 3.468253 3.464098 39 H 10.533626 4.296508 4.529729 4.590445 3.534868 40 H 13.915552 4.479597 6.133072 4.638601 6.465432 41 H 13.016409 5.775430 6.598263 6.122234 5.566825 42 H 11.746149 4.901634 3.585896 2.547582 6.828766 43 H 6.629021 5.152921 4.678675 5.370253 5.910131 44 H 10.984909 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840424 5.934024 7.074778 6.670515 46 H 4.598005 5.564143 4.373574 5.917222 3.842653 47 H 2.671442 8.952584 7.697057 9.098694 8.168292 48 H 2.673004 8.039928 6.590075 8.252876 6.095057 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136754 4.686480 2.431168 0.000000 40 H 4.982731 6.165460 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422509 7.178466 4.529587 5.371307 4.634885 43 H 6.812816 5.587280 6.673649 8.349924 9.327423 44 H 7.261956 8.341004 3.693476 4.687903 7.088104 45 H 7.980174 6.702366 7.475581 9.324003 11.166254 46 H 5.540271 4.967516 4.298709 6.001535 9.453431 47 H 9.715423 8.509997 8.816637 10.758851 13.264934 48 H 7.851211 7.238191 6.365981 8.066117 11.880351 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479565 7.592993 0.000000 44 H 5.807359 4.162743 9.320958 0.000000 45 H 11.662263 9.216699 2.261779 10.139977 0.000000 46 H 8.478402 7.876623 4.774548 7.340639 4.286962 47 H 13.210009 11.081633 4.705400 11.281218 2.454514 48 H 10.520682 10.016795 6.327693 8.865391 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425478549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000215 -0.000001335 -0.000001048 2 9 0.000000198 -0.000001138 -0.000000271 3 9 -0.000000066 0.000000391 0.000000001 4 8 -0.000000120 0.000000620 0.000000178 5 7 0.000000014 -0.000000351 0.000001126 6 7 0.000000216 -0.000000078 -0.000000590 7 7 -0.000000332 0.000000050 0.000001960 8 7 -0.000000269 -0.000000275 0.000002345 9 7 -0.000000143 0.000001304 -0.000000093 10 6 0.000000039 -0.000000005 0.000000272 11 6 0.000000144 -0.000000174 -0.000000745 12 6 -0.000000011 -0.000000478 0.000000592 13 6 0.000000058 0.000000085 -0.000000017 14 6 0.000000042 0.000000429 -0.000001264 15 6 -0.000000062 -0.000000529 -0.000000627 16 6 0.000000050 -0.000000513 0.000000025 17 6 -0.000000212 0.000000807 0.000000064 18 6 0.000000374 -0.000000426 -0.000000631 19 6 -0.000000047 -0.000000388 -0.000000247 20 6 -0.000000216 0.000000869 0.000000209 21 6 0.000000190 -0.000001258 0.000001707 22 6 0.000000262 -0.000001117 -0.000001030 23 6 0.000000099 0.000000310 0.000000083 24 6 -0.000000032 -0.000000075 -0.000000650 25 6 -0.000000047 -0.000000092 0.000002183 26 6 -0.000000041 -0.000000459 -0.000000760 27 6 -0.000000039 0.000000622 -0.000000175 28 6 0.000000075 -0.000000155 -0.000000477 29 6 -0.000000313 0.000001004 -0.000000176 30 6 -0.000000073 0.000000639 -0.000000351 31 6 -0.000000072 0.000001072 -0.000000218 32 1 0.000000187 -0.000000629 -0.000000937 33 1 -0.000000035 -0.000000662 0.000000629 34 1 0.000000132 -0.000001156 0.000000402 35 1 -0.000000019 0.000000922 -0.000001113 36 1 -0.000000002 0.000000651 -0.000001288 37 1 0.000000120 0.000000301 -0.000001826 38 1 -0.000000155 0.000000744 0.000000766 39 1 -0.000000190 0.000001241 0.000000292 40 1 0.000000181 -0.000000846 -0.000000238 41 1 -0.000000216 0.000001418 0.000000290 42 1 -0.000000011 -0.000001402 0.000001655 43 1 0.000000326 -0.000001589 -0.000000952 44 1 -0.000000351 0.000000531 0.000002702 45 1 0.000000255 -0.000001039 -0.000000905 46 1 -0.000000056 0.000000958 -0.000000194 47 1 0.000000167 -0.000000400 -0.000000671 48 1 -0.000000216 0.000001603 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002702 RMS 0.000000747 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 0.000000080 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= -4.05D-11 DEPred=-8.33D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.25364642D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 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 0.000374 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.153507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741705 -1.756017 2.566284 2 9 0 -3.543387 -1.064397 1.751920 3 9 0 -7.013209 -1.085004 -1.384361 4 8 0 -0.862905 0.247607 -1.285222 5 7 0 -2.102876 2.038679 0.692618 6 7 0 1.537950 -1.033553 0.245873 7 7 0 -1.813329 2.731631 -0.432883 8 7 0 -3.461677 3.752081 0.709112 9 7 0 8.616652 1.011316 -1.643877 10 6 0 -1.550184 -0.226182 -0.152425 11 6 0 -0.892476 -1.580420 0.255457 12 6 0 -1.404854 0.801814 0.992786 13 6 0 -3.031914 -0.458067 -0.478801 14 6 0 -0.804404 -2.536400 -0.937985 15 6 0 0.471522 -1.408326 0.874434 16 6 0 -3.957969 -0.864493 0.476859 17 6 0 -3.518054 -0.274843 -1.772119 18 6 0 2.642587 -0.990272 1.071796 19 6 0 -5.295653 -1.082379 0.208398 20 6 0 -4.853713 -0.481115 -2.094476 21 6 0 -3.089165 2.662034 1.353763 22 6 0 2.397838 -1.348065 2.366210 23 6 0 -5.720256 -0.881255 -1.093551 24 6 0 3.937132 -0.570117 0.504539 25 6 0 -2.655614 3.746365 -0.377909 26 6 0 5.120687 -0.636304 1.247338 27 6 0 3.989579 -0.091474 -0.808259 28 6 0 6.324558 -0.230197 0.699994 29 6 0 5.189433 0.316274 -1.365523 30 6 0 6.364500 0.249913 -0.612538 31 6 0 7.610708 0.671236 -1.184034 32 1 0 -1.541910 -2.019574 1.017041 33 1 0 -0.345669 1.026716 1.126252 34 1 0 -1.811797 0.414573 1.925206 35 1 0 -0.142164 -2.124443 -1.698756 36 1 0 -1.790164 -2.697957 -1.378277 37 1 0 -0.409408 -3.502334 -0.615933 38 1 0 -1.040491 1.204229 -1.362697 39 1 0 -2.815915 0.030273 -2.537548 40 1 0 -5.977899 -1.396775 0.987558 41 1 0 -5.224066 -0.337097 -3.102024 42 1 0 -3.493235 2.294134 2.286043 43 1 0 3.083722 -1.388933 3.198423 44 1 0 -2.683381 4.505140 -1.146742 45 1 0 5.108779 -1.015676 2.262707 46 1 0 3.072968 -0.043678 -1.382663 47 1 0 7.237163 -0.285723 1.281995 48 1 0 5.221855 0.687875 -2.383223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416281 0.000000 3 F 8.729063 4.677216 0.000000 4 O 4.628540 4.258001 6.293800 0.000000 5 N 5.099214 3.581379 6.179207 2.942333 0.000000 6 N 2.557395 5.299917 8.705322 3.122455 4.784748 7 N 5.971783 4.709172 6.520027 2.792877 1.353061 8 N 7.173329 4.928751 6.355579 4.797116 2.186860 9 N 9.348710 12.794787 15.771951 9.517031 11.019209 10 C 3.870985 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087557 6.355927 2.390868 3.841101 12 C 3.691357 2.938087 6.376876 2.406278 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910168 14 C 3.908881 4.111498 6.391796 2.806188 5.027549 15 C 1.748212 4.124047 7.824825 3.030994 4.306093 16 C 5.219909 1.355589 3.584307 3.731102 3.452004 17 C 6.257888 3.611494 3.608715 2.749517 3.664702 18 C 2.536378 6.223691 9.963737 4.401857 5.642494 19 C 6.516372 2.335213 2.342410 4.863026 4.491024 20 C 7.393021 4.105111 2.352099 4.136723 4.656646 21 C 5.972014 3.775068 6.077478 4.213067 1.341062 22 C 1.717333 5.979630 10.134288 5.148939 5.876000 23 C 7.477736 3.587340 1.340824 4.990484 4.980146 24 C 3.983454 7.599897 11.123983 5.187703 6.582012 25 C 7.105368 5.335517 6.583593 4.034641 2.089913 26 C 4.708382 8.689306 12.424113 6.557326 7.722895 27 C 4.970607 8.015402 11.062564 4.887644 6.626326 28 C 6.081070 9.958854 13.526687 7.471881 8.727514 29 C 6.287749 9.374799 12.282850 6.053260 7.770483 30 C 6.763468 10.270555 13.466284 7.258643 8.752119 31 C 8.193879 11.663879 14.730358 8.484799 9.987264 32 H 2.772096 2.336305 6.047748 3.301753 4.109666 33 H 3.316577 3.871643 7.430924 2.586455 2.073616 34 H 3.412156 2.283810 6.344813 3.351884 2.059544 35 H 4.371215 4.959756 6.956331 2.513384 5.186005 36 H 4.780917 3.942136 5.466429 3.089469 5.179008 37 H 3.808042 4.622995 7.074189 3.836100 5.939947 38 H 5.232225 4.594779 6.396437 0.976045 2.459531 39 H 6.472758 4.486319 4.493435 2.330194 3.869895 40 H 6.911910 2.573242 2.606735 5.833754 5.187016 41 H 8.350657 5.187911 2.590514 4.760502 5.457605 42 H 5.866598 3.401108 6.105789 4.884756 2.130107 43 H 2.453445 6.790896 11.092443 6.193319 6.702864 44 H 8.044866 6.337318 7.074856 4.632483 3.131080 45 H 4.439775 8.667367 12.658929 7.060077 7.987630 46 H 4.895005 7.392133 10.139789 3.947839 5.952509 47 H 6.782488 10.818846 14.519690 8.513880 9.642954 48 H 7.109288 9.848824 12.403129 6.198689 8.058360 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936365 2.250005 0.000000 9 N 7.606619 10.640042 12.606918 0.000000 10 C 3.216684 2.982711 4.496958 10.349897 0.000000 11 C 2.491210 4.462686 5.936511 10.037334 1.559777 12 C 3.547753 2.433840 3.607640 10.364673 1.545770 13 C 4.662617 3.414855 4.395587 11.798541 1.534867 14 C 3.024350 5.387505 7.022750 10.091623 2.551548 15 C 1.293373 4.906004 6.490546 8.862262 2.557186 16 C 5.503369 4.284766 4.648978 12.889425 2.569216 17 C 5.496464 3.706551 4.730306 12.203350 2.549174 18 C 1.379943 5.997650 7.738442 6.860808 4.434171 19 C 6.833880 5.204276 5.194823 14.190374 3.858991 20 C 6.829039 4.725099 5.264770 13.560277 3.840554 21 C 6.024532 2.196521 1.320054 12.195772 3.602619 22 C 2.309579 6.497136 7.943008 7.766667 4.815498 23 C 7.382331 5.362230 5.460639 14.471753 4.324852 24 C 2.457184 6.696873 8.571209 5.386514 5.537194 25 C 6.389264 1.319905 1.353287 11.668211 4.129643 26 C 3.741222 7.889659 9.654252 4.826546 6.828473 27 C 2.830051 6.464099 8.520361 4.829514 5.580075 28 C 4.874754 8.733903 10.565464 3.505536 7.920744 29 C 4.213307 7.466086 9.536802 3.508047 6.869374 30 C 5.067518 8.547988 10.515023 2.591444 7.942329 31 C 6.467559 9.675843 11.647889 1.157166 9.262371 32 H 3.324527 4.974927 6.090347 10.929920 2.141021 33 H 2.927080 2.737091 4.160664 9.380674 2.157690 34 H 4.017217 3.305957 3.916625 11.038433 2.189877 35 H 2.791846 5.289299 7.165928 9.303378 2.824367 36 H 4.060104 5.511328 6.982416 11.051293 2.769472 37 H 3.260336 6.392716 7.981142 10.143937 3.499911 38 H 3.774059 1.948023 4.079962 9.663161 1.941809 39 H 5.275916 3.568210 4.980929 11.509330 2.712316 40 H 7.561086 6.033658 5.737562 15.024123 4.719588 41 H 7.577488 5.307968 5.861070 13.982485 4.712733 42 H 6.367780 3.225841 2.147864 12.796064 4.009186 43 H 3.351606 7.358434 8.687287 7.734493 5.835517 44 H 7.101840 2.100456 2.148729 11.838272 4.965704 45 H 4.101068 8.320102 9.929647 5.628079 7.127268 46 H 2.447092 5.699151 7.841230 5.649219 4.787517 47 H 5.840705 9.693124 11.449771 3.485115 8.903852 48 H 4.842170 7.581199 9.713682 3.489397 7.188356 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080928 0.000000 15 C 1.507727 2.901640 3.874055 2.487047 0.000000 16 C 3.155759 3.092112 1.391419 3.839535 4.480426 17 C 3.565004 3.642733 1.393762 3.629644 4.919934 18 C 3.675779 4.427142 5.906568 4.279191 2.219739 19 C 4.431504 4.393605 2.446737 4.857951 5.814650 20 C 4.735193 4.803303 2.435136 4.685997 6.167031 21 C 4.902054 2.535276 3.618923 6.123394 5.429188 22 C 3.916048 4.579164 6.194223 4.752284 2.437154 23 C 5.061237 5.080179 2.790016 5.189346 6.518350 24 C 4.940432 5.536912 7.038971 5.331914 3.584671 25 C 5.646631 3.480457 4.222444 6.573720 6.157774 26 C 6.167115 6.686977 8.335240 6.594899 4.727558 27 C 5.213723 5.756877 7.038771 5.383007 4.116100 28 C 7.355698 7.803498 9.433189 7.669658 5.972976 29 C 6.573784 7.020113 8.305205 6.651813 5.500030 30 C 7.534404 7.952643 9.423997 7.698223 6.299844 31 C 8.913261 9.275557 10.725581 9.009083 7.715558 32 H 1.092992 2.824819 2.626016 2.152476 2.108998 33 H 2.802577 1.090993 3.463624 4.143345 2.580823 34 H 2.759204 1.088562 2.833627 4.233314 3.104936 35 H 2.162840 4.171542 3.551866 1.089514 2.740572 36 H 2.173435 4.244856 2.714425 1.091641 3.442830 37 H 2.164816 4.701551 4.020435 1.092139 2.717002 38 H 3.224065 2.417229 2.740486 3.772058 3.757178 39 H 3.754308 3.879384 2.126868 3.632160 4.951609 40 H 5.141131 5.074107 3.422018 5.636623 6.450424 41 H 5.619716 5.714102 3.420740 5.390122 7.028476 42 H 5.089144 2.874173 3.928332 6.399862 5.605368 43 H 4.950542 5.459993 7.196492 5.791725 3.496411 44 H 6.496733 4.463948 5.020065 7.290913 7.000546 45 H 6.353192 6.880653 8.608001 6.893675 4.856503 46 H 4.557385 5.138920 6.185327 4.630919 3.704628 47 H 8.295846 8.714978 10.420367 8.640640 6.870243 48 H 7.035114 7.437989 8.547790 6.985732 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822989 0.000000 19 C 1.381645 2.781082 7.985586 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736332 4.310490 6.802339 4.494561 4.988322 22 C 6.648291 7.298997 1.365074 7.994783 8.557705 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900636 7.800651 1.474503 9.251726 9.167429 25 C 4.866905 4.342549 7.253158 5.534467 5.064565 26 C 9.114148 9.158363 2.509400 10.477524 10.520477 27 C 8.087806 7.571473 2.481296 9.393137 8.944830 28 C 10.304489 10.148417 3.777945 11.661783 11.525006 29 C 9.405506 8.736995 3.759523 10.694414 10.101088 30 C 10.439447 9.964180 4.269389 11.764698 11.339261 31 C 11.787761 11.184376 5.703648 13.099167 12.550641 32 H 2.731913 3.837791 4.309579 3.952572 4.797544 33 H 4.128813 4.489837 3.605673 5.458304 5.741873 34 H 2.887867 4.129990 4.747992 4.162398 5.119898 35 H 4.569589 3.850070 4.088659 5.592994 5.005579 36 H 3.391533 3.002033 5.344934 4.173258 3.848722 37 H 4.554633 4.627866 4.298087 5.514625 5.573661 38 H 4.021847 2.914378 4.930279 5.079697 4.232793 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406048 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669612 4.803013 7.064703 4.355016 5.361143 43 H 7.567520 8.338521 2.208184 8.902143 9.583412 44 H 5.752705 4.892444 7.967897 6.315120 5.520080 45 H 9.242187 9.552534 2.738799 10.605510 10.886783 46 H 7.318854 6.606564 2.665640 8.581619 7.970589 47 H 11.238959 11.180449 4.653032 12.603918 12.555000 48 H 9.739563 8.813983 4.626657 10.975804 10.147265 21 22 23 24 25 21 C 0.000000 22 C 6.871182 0.000000 23 C 5.046473 8.836929 0.000000 24 C 7.780542 2.537804 9.793663 0.000000 25 C 2.088642 7.682499 5.596342 7.929377 0.000000 26 C 8.848278 3.028595 11.093503 1.398904 9.073041 27 C 7.897136 3.766950 9.746079 1.398316 7.685883 28 C 9.869681 4.409652 12.195009 2.419412 9.880203 29 C 9.023984 4.948622 10.978587 2.418900 8.618913 30 C 9.952711 5.211611 12.147109 2.795072 9.676915 31 C 11.175463 6.622373 13.421365 4.229349 10.747261 32 H 4.942149 4.218151 4.817566 5.690649 6.035915 33 H 3.201999 3.834568 6.119973 4.612893 3.872317 34 H 2.647508 4.585019 5.105695 6.003173 4.137295 35 H 6.396331 4.855751 5.746904 4.889897 6.521384 36 H 6.154750 5.777781 4.339020 6.393326 6.578679 37 H 7.004301 4.627600 5.941656 5.361508 7.592478 38 H 3.701543 5.678121 5.130486 5.604606 3.168736 39 H 4.705649 7.289024 3.369156 7.430908 4.301054 40 H 4.995280 8.488582 2.159434 9.961150 6.273274 41 H 5.779846 9.434885 2.139224 9.848307 5.540073 42 H 1.080634 6.926527 5.144354 8.160149 3.147575 43 H 7.610364 1.079206 9.807589 2.942071 8.491255 44 H 3.132766 8.509972 6.183745 8.503890 1.080562 45 H 9.030948 2.733202 11.338013 2.159267 9.483443 46 H 7.265038 4.026323 8.837755 2.141366 6.941945 47 H 10.739063 5.071801 13.186834 3.402283 10.811108 48 H 9.323917 5.888738 11.129026 3.401797 8.685054 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808573 6.135688 8.073643 7.512907 8.385549 33 H 5.715010 4.877198 6.800990 6.111549 6.975184 34 H 7.044372 6.433030 8.253311 7.736652 8.562657 35 H 6.212215 4.690122 7.152668 5.873165 7.010999 36 H 7.674902 6.365855 8.732570 7.602666 8.704875 37 H 6.501373 5.569743 7.601634 6.818407 7.743720 38 H 6.939738 5.223778 7.781788 6.292887 7.503823 39 H 8.818125 7.022820 9.700400 8.095742 9.382639 40 H 11.127642 10.211728 12.360989 11.540400 12.554151 41 H 11.225880 9.498050 12.158844 10.577490 11.867476 42 H 9.157839 8.441465 10.260451 9.624686 10.476429 43 H 2.919317 4.307840 4.252980 5.307670 5.288927 44 H 9.647255 8.109983 10.342960 8.920519 10.012816 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292631 3.274569 0.000000 34 H 9.925565 2.612025 1.778364 0.000000 35 H 8.257589 3.057096 4.236967 4.729416 0.000000 36 H 9.988273 2.501875 4.715127 4.538867 1.774128 37 H 9.058901 2.479464 4.852996 4.875063 1.772712 38 H 8.669443 4.038252 2.590204 3.468253 3.464099 39 H 10.533627 4.296517 4.529729 4.590437 3.534872 40 H 13.915557 4.479592 6.133071 4.638596 6.465415 41 H 13.016407 5.775439 6.598262 6.122225 5.566822 42 H 11.746182 4.901644 3.585894 2.547585 6.828772 43 H 6.629014 5.152922 4.678673 5.370272 5.910133 44 H 10.984920 6.968271 4.767686 5.189342 7.121367 45 H 4.580977 6.840406 5.934130 7.074877 6.670453 46 H 4.598004 5.564157 4.373497 5.917171 3.842729 47 H 2.671443 8.952573 7.697149 9.098781 8.168245 48 H 2.673004 8.039937 6.590034 8.252849 6.095106 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973576 4.807042 0.000000 39 H 3.136768 4.686490 2.431167 0.000000 40 H 4.982707 6.165440 6.055321 4.945805 0.000000 41 H 4.509617 6.275373 4.785733 2.500558 4.291371 42 H 6.422512 7.178474 4.529587 5.371300 4.634914 43 H 6.812818 5.587283 6.673638 8.349923 9.327430 44 H 7.261959 8.341004 3.693473 4.687893 7.088137 45 H 7.980116 6.702270 7.475631 9.324013 11.166273 46 H 5.540331 4.967607 4.298629 6.001513 9.453413 47 H 9.715378 8.509922 8.816684 10.758863 13.264954 48 H 7.851254 7.238252 6.365931 8.066102 11.880338 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479568 7.593009 0.000000 44 H 5.807363 4.162743 9.320946 0.000000 45 H 11.662268 9.216834 2.261800 10.140094 0.000000 46 H 8.478388 7.876534 4.774535 7.340500 4.286961 47 H 13.210015 11.081752 4.705406 11.281326 2.454516 48 H 10.520671 10.016731 6.327679 8.865278 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748644 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8417543234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2929 1154. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 5 cycles NFock= 5 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 0.000000421 -0.000001407 -0.000000869 2 9 0.000000167 -0.000001137 -0.000000206 3 9 0.000000061 0.000000417 0.000000060 4 8 -0.000000193 0.000000697 0.000000430 5 7 0.000000035 -0.000000678 0.000001279 6 7 -0.000000059 -0.000000087 -0.000000751 7 7 -0.000000061 0.000000202 0.000001540 8 7 -0.000000101 -0.000000829 0.000002353 9 7 -0.000000179 0.000001371 -0.000000099 10 6 -0.000000001 0.000000060 -0.000000261 11 6 0.000000085 -0.000000235 -0.000000709 12 6 0.000000032 -0.000000714 0.000000617 13 6 0.000000011 0.000000167 0.000000134 14 6 0.000000074 0.000000511 -0.000001234 15 6 0.000000160 -0.000000400 -0.000000902 16 6 -0.000000003 -0.000000420 -0.000000236 17 6 -0.000000068 0.000000746 0.000000265 18 6 0.000000007 -0.000000421 -0.000000684 19 6 0.000000234 -0.000000372 0.000000002 20 6 -0.000000057 0.000000892 0.000000172 21 6 -0.000000287 -0.000000453 0.000001887 22 6 0.000000222 -0.000001261 -0.000000774 23 6 -0.000000332 0.000000268 -0.000000123 24 6 0.000000083 -0.000000106 -0.000000547 25 6 -0.000000324 0.000000188 0.000002361 26 6 0.000000189 -0.000000461 -0.000000655 27 6 -0.000000044 0.000000620 -0.000000311 28 6 0.000000168 0.000000019 -0.000000694 29 6 0.000000016 0.000001008 -0.000000220 30 6 -0.000000106 0.000000656 -0.000000280 31 6 -0.000000186 0.000000907 -0.000000093 32 1 0.000000152 -0.000000660 -0.000000930 33 1 0.000000124 -0.000000642 0.000000640 34 1 0.000000148 -0.000001122 0.000000410 35 1 -0.000000033 0.000000888 -0.000001092 36 1 0.000000055 0.000000646 -0.000001269 37 1 0.000000139 0.000000307 -0.000001822 38 1 -0.000000225 0.000000575 0.000000828 39 1 -0.000000217 0.000001233 0.000000268 40 1 0.000000091 -0.000000834 -0.000000261 41 1 -0.000000233 0.000001419 0.000000279 42 1 0.000000147 -0.000001511 0.000001505 43 1 0.000000288 -0.000001613 -0.000000931 44 1 -0.000000282 0.000000420 0.000002738 45 1 0.000000210 -0.000000930 -0.000000915 46 1 -0.000000178 0.000000855 -0.000000234 47 1 0.000000053 -0.000000293 -0.000000711 48 1 -0.000000206 0.000001514 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002738 RMS 0.000000744 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 0.000000067 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= 6.46D-11 DEPred=-6.15D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.33652734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58364 0.41636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 0.00000 -0.00000 -3.13509 D102 0.01480 -0.00000 -0.00000 0.00000 -0.00000 0.01480 D103 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 -0.00000 -0.00000 -0.00001 -3.12768 D105 3.13608 -0.00000 0.00000 -0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D108 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13058 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D113 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.546710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756044 2.566274 2 9 0 -3.543387 -1.064385 1.751923 3 9 0 -7.013213 -1.084982 -1.384352 4 8 0 -0.862905 0.247604 -1.285227 5 7 0 -2.102866 2.038675 0.692622 6 7 0 1.537948 -1.033559 0.245868 7 7 0 -1.813322 2.731630 -0.432879 8 7 0 -3.461670 3.752073 0.709121 9 7 0 8.616645 1.011339 -1.643869 10 6 0 -1.550182 -0.226186 -0.152429 11 6 0 -0.892478 -1.580426 0.255449 12 6 0 -1.404843 0.801808 0.992783 13 6 0 -3.031914 -0.458064 -0.478801 14 6 0 -0.804407 -2.536403 -0.937996 15 6 0 0.471521 -1.408338 0.874427 16 6 0 -3.957970 -0.864482 0.476862 17 6 0 -3.518055 -0.274841 -1.772118 18 6 0 2.642584 -0.990282 1.071792 19 6 0 -5.295655 -1.082362 0.208403 20 6 0 -4.853715 -0.481107 -2.094473 21 6 0 -3.089154 2.662026 1.353769 22 6 0 2.397837 -1.348088 2.366203 23 6 0 -5.720260 -0.881240 -1.093545 24 6 0 3.937129 -0.570119 0.504539 25 6 0 -2.655608 3.746361 -0.377901 26 6 0 5.120677 -0.636264 1.247352 27 6 0 3.989582 -0.091512 -0.808272 28 6 0 6.324547 -0.230151 0.700011 29 6 0 5.189436 0.316242 -1.365534 30 6 0 6.364496 0.249922 -0.612535 31 6 0 7.610702 0.671252 -1.184028 32 1 0 -1.541914 -2.019581 1.017031 33 1 0 -0.345657 1.026708 1.126244 34 1 0 -1.811781 0.414566 1.925206 35 1 0 -0.142166 -2.124446 -1.698765 36 1 0 -1.790168 -2.697957 -1.378288 37 1 0 -0.409414 -3.502339 -0.615945 38 1 0 -1.040490 1.204225 -1.362700 39 1 0 -2.815915 0.030270 -2.537549 40 1 0 -5.977902 -1.396751 0.987565 41 1 0 -5.224069 -0.337090 -3.102021 42 1 0 -3.493222 2.294122 2.286049 43 1 0 3.083720 -1.388966 3.198416 44 1 0 -2.683377 4.505139 -1.146732 45 1 0 5.108765 -1.015604 2.262734 46 1 0 3.072976 -0.043747 -1.382687 47 1 0 7.237147 -0.285642 1.282024 48 1 0 5.221862 0.687815 -2.383244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729062 4.677215 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099219 3.581369 6.179204 2.942333 0.000000 6 N 2.557395 5.299916 8.705322 3.122455 4.784740 7 N 5.971791 4.709163 6.520023 2.792879 1.353061 8 N 7.173334 4.928731 6.355564 4.797115 2.186860 9 N 9.348711 12.794780 15.771949 9.517025 11.019188 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691361 2.938084 6.376878 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111509 6.391802 2.806187 5.027549 15 C 1.748212 4.124049 7.824825 3.030996 4.306091 16 C 5.219910 1.355589 3.584306 3.731101 3.451997 17 C 6.257888 3.611494 3.608715 2.749516 3.664704 18 C 2.536378 6.223689 9.963737 4.401858 5.642486 19 C 6.516372 2.335213 2.342410 4.863025 4.491018 20 C 7.393020 4.105110 2.352099 4.136722 4.656648 21 C 5.972017 3.775050 6.077468 4.213066 1.341063 22 C 1.717333 5.979629 10.134286 5.148942 5.875998 23 C 7.477736 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599893 11.123983 5.187702 6.581999 25 C 7.105375 5.335502 6.583582 4.034641 2.089913 26 C 4.708383 8.689297 12.424110 6.557319 7.722862 27 C 4.970608 8.015404 11.062566 4.887650 6.626334 28 C 6.081071 9.958844 13.526684 7.471873 8.727480 29 C 6.287750 9.374799 12.282851 6.053262 7.770485 30 C 6.763469 10.270550 13.466283 7.258639 8.752101 31 C 8.193880 11.663873 14.730356 8.484794 9.987245 32 H 2.772095 2.336313 6.047747 3.301753 4.109665 33 H 3.316587 3.871643 7.430924 2.586453 2.073617 34 H 3.412155 2.283809 6.344818 3.351883 2.059544 35 H 4.371213 4.959765 6.956338 2.513384 5.186005 36 H 4.780915 3.942150 5.466437 3.089467 5.179009 37 H 3.808036 4.623008 7.074195 3.836100 5.939946 38 H 5.232231 4.594776 6.396434 0.976045 2.459532 39 H 6.472757 4.486319 4.493435 2.330192 3.869901 40 H 6.911911 2.573242 2.606734 5.833754 5.187008 41 H 8.350655 5.187911 2.590514 4.760500 5.457607 42 H 5.866597 3.401085 6.105779 4.884754 2.130107 43 H 2.453445 6.790894 11.092441 6.193324 6.702865 44 H 8.044874 6.337303 7.074842 4.632484 3.131079 45 H 4.439776 8.667354 12.658926 7.060068 7.987583 46 H 4.895006 7.392140 10.139793 3.947853 5.952539 47 H 6.782489 10.818833 14.519686 8.513869 9.642908 48 H 7.109289 9.848827 12.403131 6.198695 8.058375 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640023 12.606898 0.000000 10 C 3.216681 2.982711 4.496955 10.349890 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547742 2.433840 3.607640 10.364654 1.545770 13 C 4.662615 3.414853 4.395578 11.798536 1.534867 14 C 3.024352 5.387506 7.022747 10.091628 2.551549 15 C 1.293373 4.906005 6.490544 8.862262 2.557185 16 C 5.503368 4.284759 4.648962 12.889419 2.569216 17 C 5.496462 3.706554 4.730303 12.203346 2.549174 18 C 1.379944 5.997646 7.738436 6.860809 4.434168 19 C 6.833880 5.204269 5.194804 14.190369 3.858991 20 C 6.829038 4.725099 5.264764 13.560274 3.840554 21 C 6.024523 2.196521 1.320054 12.195751 3.602616 22 C 2.309579 6.497139 7.943008 7.766669 4.815498 23 C 7.382331 5.362226 5.460625 14.471750 4.324852 24 C 2.457184 6.696864 8.571198 5.386514 5.537190 25 C 6.389260 1.319905 1.353287 11.668192 4.129641 26 C 3.741224 7.889628 9.654216 4.826546 6.828463 27 C 2.830049 6.464112 8.520375 4.829514 5.580076 28 C 4.874755 8.733871 10.565427 3.505536 7.920734 29 C 4.213305 7.466094 9.536811 3.508047 6.869373 30 C 5.067518 8.547973 10.515007 2.591444 7.942323 31 C 6.467559 9.675826 11.647871 1.157166 9.262364 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927068 2.737090 4.160666 9.380651 2.157690 34 H 4.017204 3.305957 3.916625 11.038410 2.189877 35 H 2.791848 5.289301 7.165926 9.303382 2.824368 36 H 4.060107 5.511329 6.982413 11.051297 2.769473 37 H 3.260340 6.392718 7.981138 10.143946 3.499911 38 H 3.774058 1.948025 4.079962 9.663152 1.941808 39 H 5.275915 3.568217 4.980933 11.509326 2.712315 40 H 7.561086 6.033649 5.737539 15.024118 4.719589 41 H 7.577487 5.307971 5.861067 13.982483 4.712732 42 H 6.367768 3.225841 2.147864 12.796041 4.009181 43 H 3.351606 7.358439 8.687290 7.734496 5.835517 44 H 7.101837 2.100456 2.148729 11.838255 4.965703 45 H 4.101073 8.320058 9.929593 5.628079 7.127255 46 H 2.447086 5.699189 7.841270 5.649219 4.787526 47 H 5.840707 9.693080 11.449718 3.485115 8.903838 48 H 4.842167 7.581221 9.713709 3.489397 7.188359 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839544 4.480427 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427132 5.906566 4.279193 2.219739 19 C 4.431507 4.393605 2.446737 4.857960 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902051 2.535276 3.618916 6.123392 5.429185 22 C 3.916048 4.579160 6.194222 4.752283 2.437154 23 C 5.061237 5.080181 2.790016 5.189351 6.518350 24 C 4.940432 5.536898 7.038968 5.331918 3.584671 25 C 5.646630 3.480457 4.222438 6.573719 6.157775 26 C 6.167118 6.686948 8.335232 6.594915 4.727560 27 C 5.213721 5.756878 7.038773 5.382998 4.116098 28 C 7.355701 7.803469 9.433181 7.669672 5.972978 29 C 6.573782 7.020110 8.305205 6.651807 5.500029 30 C 7.534404 7.952625 9.423993 7.698228 6.299844 31 C 8.913261 9.275538 10.725576 9.009087 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833629 4.233314 3.104929 35 H 2.162840 4.171540 3.551870 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772057 3.757180 39 H 3.754304 3.879387 2.126868 3.632155 4.951607 40 H 5.141135 5.074107 3.422019 5.636634 6.450425 41 H 5.619713 5.714105 3.420740 5.390120 7.028474 42 H 5.089138 2.874172 3.928324 6.399857 5.605361 43 H 4.950542 5.459992 7.196491 5.791723 3.496411 44 H 6.496732 4.463947 5.020059 7.290913 7.000548 45 H 6.353198 6.880614 8.607991 6.893701 4.856508 46 H 4.557379 5.138938 6.185334 4.630895 3.704624 47 H 8.295849 8.714941 10.420357 8.640660 6.870246 48 H 7.035110 7.437996 8.547793 6.985718 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736318 4.310489 6.802330 4.494547 4.988320 22 C 6.648290 7.298996 1.365074 7.994781 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800649 1.474503 9.251724 9.167427 25 C 4.866893 4.342548 7.253154 5.534453 5.064561 26 C 9.114141 9.158358 2.509401 10.477519 10.520474 27 C 8.087808 7.571475 2.481296 9.393138 8.944832 28 C 10.304481 10.148411 3.777945 11.661777 11.525002 29 C 9.405507 8.736995 3.759523 10.694414 10.101089 30 C 10.439443 9.964177 4.269389 11.764694 11.339259 31 C 11.787756 11.184372 5.703649 13.099163 12.550639 32 H 2.731916 3.837787 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605662 5.458304 5.741873 34 H 2.887869 4.129995 4.747977 4.162401 5.119903 35 H 4.569597 3.850071 4.088661 5.593003 5.005581 36 H 3.391544 3.002031 5.344936 4.173269 3.848723 37 H 4.554642 4.627865 4.298091 5.514635 5.573661 38 H 4.021844 2.914376 4.930279 5.079693 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669595 4.803010 7.064690 4.355000 5.361139 43 H 7.567519 8.338520 2.208184 8.902141 9.583411 44 H 5.752692 4.892443 7.967896 6.315105 5.520075 45 H 9.242178 9.552528 2.738801 10.605503 10.886778 46 H 7.318861 6.606569 2.665639 8.581625 7.970594 47 H 11.238949 11.180441 4.653033 12.603910 12.554994 48 H 9.739566 8.813985 4.626657 10.975807 10.147267 21 22 23 24 25 21 C 0.000000 22 C 6.871179 0.000000 23 C 5.046464 8.836928 0.000000 24 C 7.780528 2.537804 9.793662 0.000000 25 C 2.088642 7.682501 5.596332 7.929369 0.000000 26 C 8.848241 3.028594 11.093499 1.398904 9.073008 27 C 7.897146 3.766952 9.746081 1.398316 7.685899 28 C 9.869644 4.409653 12.195005 2.419412 9.880169 29 C 9.023988 4.948624 10.978588 2.418901 8.618924 30 C 9.952693 5.211612 12.147107 2.795073 9.676901 31 C 11.175443 6.622374 13.421362 4.229350 10.747245 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834568 6.119974 4.612877 3.872317 34 H 2.647508 4.585009 5.105700 6.003155 4.137294 35 H 6.396329 4.855750 5.746910 4.889901 6.521384 36 H 6.154748 5.777780 4.339028 6.393330 6.578678 37 H 7.004298 4.627598 5.941662 5.361514 7.592478 38 H 3.701543 5.678126 5.130483 5.604603 3.168737 39 H 4.705652 7.289024 3.369156 7.430907 4.301060 40 H 4.995262 8.488581 2.159434 9.961148 6.273256 41 H 5.779846 9.434884 2.139224 9.848306 5.540072 42 H 1.080634 6.926520 5.144344 8.160133 3.147575 43 H 7.610364 1.079206 9.807588 2.942072 8.491261 44 H 3.132766 8.509977 6.183733 8.503884 1.080562 45 H 9.030895 2.733200 11.338008 2.159268 9.483394 46 H 7.265071 4.026325 8.837760 2.141366 6.941988 47 H 10.739013 5.071800 13.186828 3.402283 10.811059 48 H 9.323936 5.888741 11.129029 3.401798 8.685082 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808578 6.135685 8.073647 7.512906 8.385549 33 H 5.714976 4.877199 6.800956 6.111544 6.975163 34 H 7.044339 6.433027 8.253278 7.736645 8.562636 35 H 6.212231 4.690112 7.152682 5.873158 7.011003 36 H 7.674917 6.365846 8.732583 7.602659 8.704879 37 H 6.501398 5.569731 7.601657 6.818399 7.743729 38 H 6.939723 5.223787 7.781773 6.292892 7.503816 39 H 8.818121 7.022822 9.700396 8.095742 9.382637 40 H 11.127636 10.211730 12.360983 11.540401 12.554148 41 H 11.225878 9.498051 12.158842 10.577491 11.867475 42 H 9.157800 8.441471 10.260412 9.624687 10.476408 43 H 2.919315 4.307844 4.252980 5.307674 5.288930 44 H 9.647224 8.110003 10.342927 8.920533 10.012804 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292609 3.274574 0.000000 34 H 9.925543 2.612026 1.778364 0.000000 35 H 8.257593 3.057096 4.236963 4.729414 0.000000 36 H 9.988277 2.501875 4.715127 4.538870 1.774128 37 H 9.058910 2.479464 4.852995 4.875062 1.772712 38 H 8.669435 4.038252 2.590202 3.468253 3.464099 39 H 10.533624 4.296512 4.529729 4.590441 3.534869 40 H 13.915553 4.479596 6.133072 4.638599 6.465425 41 H 13.016405 5.775434 6.598262 6.122230 5.566822 42 H 11.746160 4.901637 3.585896 2.547583 6.828767 43 H 6.629017 5.152922 4.678676 5.370263 5.910131 44 H 10.984906 6.968269 4.767686 5.189341 7.121369 45 H 4.580976 6.840414 5.934085 7.074833 6.670478 46 H 4.598004 5.564151 4.373518 5.917183 3.842702 47 H 2.671442 8.952579 7.697106 9.098740 8.168265 48 H 2.673004 8.039933 6.590040 8.252851 6.095090 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973574 4.807042 0.000000 39 H 3.136761 4.686485 2.431168 0.000000 40 H 4.982721 6.165453 6.055317 4.945805 0.000000 41 H 4.509615 6.275371 4.785731 2.500557 4.291370 42 H 6.422508 7.178468 4.529585 5.371301 4.634894 43 H 6.812816 5.587279 6.673644 8.349924 9.327428 44 H 7.261958 8.341004 3.693474 4.687898 7.088118 45 H 7.980140 6.702309 7.475610 9.324008 11.166266 46 H 5.540309 4.967575 4.298655 6.001519 9.453418 47 H 9.715397 8.509954 8.816663 10.758857 13.264945 48 H 7.851239 7.238232 6.365944 8.066105 11.880340 41 42 43 44 45 41 H 0.000000 42 H 6.241026 0.000000 43 H 10.479566 7.593004 0.000000 44 H 5.807362 4.162743 9.320954 0.000000 45 H 11.662265 9.216778 2.261792 10.140046 0.000000 46 H 8.478392 7.876561 4.774540 7.340548 4.286961 47 H 13.210011 11.081699 4.705404 11.281278 2.454516 48 H 10.520673 10.016747 6.327685 8.865311 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423052696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3423 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000280 -0.000001384 -0.000000919 2 9 0.000000191 -0.000001142 -0.000000260 3 9 -0.000000068 0.000000391 0.000000009 4 8 -0.000000067 0.000000640 0.000000259 5 7 -0.000000005 -0.000000537 0.000001401 6 7 0.000000082 -0.000000053 -0.000000611 7 7 -0.000000177 0.000000145 0.000001672 8 7 -0.000000052 -0.000000604 0.000002346 9 7 -0.000000309 0.000001275 -0.000000015 10 6 -0.000000032 -0.000000017 0.000000037 11 6 0.000000060 -0.000000188 -0.000000759 12 6 0.000000034 -0.000000650 0.000000641 13 6 -0.000000054 0.000000094 0.000000025 14 6 0.000000037 0.000000473 -0.000001270 15 6 0.000000223 -0.000000439 -0.000000771 16 6 0.000000096 -0.000000462 -0.000000133 17 6 -0.000000093 0.000000769 0.000000213 18 6 0.000000047 -0.000000505 -0.000000755 19 6 0.000000107 -0.000000394 -0.000000077 20 6 -0.000000113 0.000000902 0.000000148 21 6 -0.000000081 -0.000000874 0.000001704 22 6 0.000000246 -0.000001150 -0.000000872 23 6 -0.000000089 0.000000299 0.000000017 24 6 0.000000074 -0.000000089 -0.000000554 25 6 -0.000000314 0.000000150 0.000002299 26 6 0.000000126 -0.000000426 -0.000000695 27 6 -0.000000084 0.000000625 -0.000000331 28 6 0.000000040 -0.000000149 -0.000000414 29 6 -0.000000296 0.000001005 -0.000000262 30 6 -0.000000187 0.000000597 -0.000000234 31 6 0.000000271 0.000001146 -0.000000373 32 1 0.000000169 -0.000000633 -0.000000927 33 1 0.000000033 -0.000000638 0.000000626 34 1 0.000000135 -0.000001134 0.000000414 35 1 -0.000000027 0.000000912 -0.000001095 36 1 0.000000022 0.000000654 -0.000001276 37 1 0.000000125 0.000000302 -0.000001821 38 1 -0.000000189 0.000000683 0.000000770 39 1 -0.000000216 0.000001233 0.000000287 40 1 0.000000135 -0.000000848 -0.000000241 41 1 -0.000000239 0.000001422 0.000000264 42 1 0.000000082 -0.000001424 0.000001557 43 1 0.000000315 -0.000001594 -0.000000937 44 1 -0.000000312 0.000000472 0.000002722 45 1 0.000000236 -0.000001003 -0.000000918 46 1 -0.000000104 0.000000925 -0.000000200 47 1 0.000000149 -0.000000366 -0.000000685 48 1 -0.000000210 0.000001588 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002722 RMS 0.000000743 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 0.000000037 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= 2.86D-11 DEPred=-2.55D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.93572267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 -0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24874 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 -0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13132 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72203 -0.00000 0.00000 -0.00000 -0.00000 -0.72203 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 -0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 -0.98771 D11 1.09961 -0.00000 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0.00000 0.00000 0.01480 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.391754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756029 2.566281 2 9 0 -3.543387 -1.064387 1.751923 3 9 0 -7.013211 -1.084994 -1.384355 4 8 0 -0.862904 0.247602 -1.285226 5 7 0 -2.102870 2.038678 0.692616 6 7 0 1.537949 -1.033556 0.245872 7 7 0 -1.813325 2.731629 -0.432887 8 7 0 -3.461672 3.752078 0.709109 9 7 0 8.616647 1.011332 -1.643871 10 6 0 -1.550182 -0.226185 -0.152427 11 6 0 -0.892477 -1.580423 0.255456 12 6 0 -1.404847 0.801812 0.992782 13 6 0 -3.031914 -0.458067 -0.478801 14 6 0 -0.804406 -2.536404 -0.937987 15 6 0 0.471521 -1.408332 0.874432 16 6 0 -3.957969 -0.864486 0.476861 17 6 0 -3.518055 -0.274845 -1.772118 18 6 0 2.642585 -0.990277 1.071795 19 6 0 -5.295654 -1.082369 0.208402 20 6 0 -4.853714 -0.481114 -2.094474 21 6 0 -3.089158 2.662032 1.353761 22 6 0 2.397837 -1.348075 2.366208 23 6 0 -5.720258 -0.881249 -1.093547 24 6 0 3.937130 -0.570118 0.504540 25 6 0 -2.655610 3.746362 -0.377912 26 6 0 5.120684 -0.636302 1.247339 27 6 0 3.989577 -0.091474 -0.808258 28 6 0 6.324555 -0.230191 0.699997 29 6 0 5.189430 0.316278 -1.365521 30 6 0 6.364497 0.249920 -0.612535 31 6 0 7.610704 0.671247 -1.184029 32 1 0 -1.541912 -2.019576 1.017039 33 1 0 -0.345662 1.026713 1.126245 34 1 0 -1.811787 0.414572 1.925205 35 1 0 -0.142165 -2.124449 -1.698757 36 1 0 -1.790167 -2.697960 -1.378278 37 1 0 -0.409412 -3.502339 -0.615933 38 1 0 -1.040490 1.204223 -1.362702 39 1 0 -2.815915 0.030266 -2.537549 40 1 0 -5.977900 -1.396760 0.987564 41 1 0 -5.224068 -0.337099 -3.102022 42 1 0 -3.493226 2.294131 2.286042 43 1 0 3.083721 -1.388945 3.198421 44 1 0 -2.683379 4.505137 -1.146745 45 1 0 5.108777 -1.015674 2.262709 46 1 0 3.072965 -0.043680 -1.382663 47 1 0 7.237160 -0.285713 1.281999 48 1 0 5.221852 0.687879 -2.383221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729062 4.677216 0.000000 4 O 4.628543 4.258001 6.293800 0.000000 5 N 5.099218 3.581373 6.179206 2.942333 0.000000 6 N 2.557396 5.299916 8.705321 3.122454 4.784742 7 N 5.971788 4.709166 6.520025 2.792879 1.353061 8 N 7.173332 4.928739 6.355571 4.797116 2.186860 9 N 9.348711 12.794782 15.771950 9.517027 11.019194 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355927 2.390868 3.841100 12 C 3.691360 2.938085 6.376877 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419275 2.910167 14 C 3.908879 4.111503 6.391799 2.806188 5.027549 15 C 1.748212 4.124048 7.824825 3.030995 4.306091 16 C 5.219909 1.355589 3.584307 3.731102 3.452000 17 C 6.257888 3.611494 3.608715 2.749516 3.664703 18 C 2.536378 6.223690 9.963736 4.401857 5.642489 19 C 6.516372 2.335213 2.342410 4.863026 4.491021 20 C 7.393020 4.105110 2.352099 4.136723 4.656647 21 C 5.972016 3.775057 6.077473 4.213067 1.341063 22 C 1.717333 5.979629 10.134287 5.148940 5.875999 23 C 7.477736 3.587340 1.340824 4.990484 4.980145 24 C 3.983454 7.599894 11.123983 5.187702 6.582004 25 C 7.105373 5.335509 6.583587 4.034642 2.089913 26 C 4.708382 8.689303 12.424112 6.557324 7.722886 27 C 4.970607 8.015399 11.062563 4.887641 6.626317 28 C 6.081071 9.958850 13.526685 7.471878 8.727503 29 C 6.287749 9.374795 12.282849 6.053256 7.770471 30 C 6.763468 10.270551 13.466283 7.258639 8.752106 31 C 8.193879 11.663875 14.730357 8.484795 9.987251 32 H 2.772096 2.336309 6.047747 3.301753 4.109665 33 H 3.316583 3.871643 7.430924 2.586454 2.073617 34 H 3.412156 2.283809 6.344816 3.351883 2.059544 35 H 4.371214 4.959761 6.956335 2.513384 5.186005 36 H 4.780916 3.942144 5.466433 3.089468 5.179008 37 H 3.808038 4.623002 7.074192 3.836100 5.939946 38 H 5.232229 4.594777 6.396435 0.976045 2.459532 39 H 6.472758 4.486319 4.493435 2.330193 3.869899 40 H 6.911911 2.573242 2.606735 5.833754 5.187012 41 H 8.350656 5.187911 2.590514 4.760501 5.457606 42 H 5.866598 3.401095 6.105784 4.884755 2.130107 43 H 2.453445 6.790895 11.092442 6.193321 6.702864 44 H 8.044871 6.337309 7.074848 4.632484 3.131080 45 H 4.439775 8.667364 12.658928 7.060076 7.987621 46 H 4.895005 7.392130 10.139788 3.947836 5.952501 47 H 6.782489 10.818842 14.519689 8.513877 9.642941 48 H 7.109288 9.848820 12.403128 6.198684 8.058348 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936360 2.250005 0.000000 9 N 7.606620 10.640029 12.606903 0.000000 10 C 3.216682 2.982711 4.496956 10.349892 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559777 12 C 3.547746 2.433840 3.607640 10.364660 1.545770 13 C 4.662615 3.414854 4.395582 11.798537 1.534867 14 C 3.024351 5.387506 7.022749 10.091628 2.551548 15 C 1.293373 4.906005 6.490545 8.862263 2.557185 16 C 5.503368 4.284762 4.648969 12.889421 2.569216 17 C 5.496462 3.706553 4.730304 12.203347 2.549174 18 C 1.379943 5.997648 7.738438 6.860809 4.434169 19 C 6.833880 5.204272 5.194812 14.190371 3.858991 20 C 6.829038 4.725099 5.264767 13.560275 3.840554 21 C 6.024526 2.196521 1.320054 12.195757 3.602617 22 C 2.309579 6.497138 7.943008 7.766668 4.815498 23 C 7.382331 5.362228 5.460631 14.471750 4.324852 24 C 2.457184 6.696867 8.571202 5.386514 5.537191 25 C 6.389261 1.319905 1.353287 11.668197 4.129642 26 C 3.741222 7.889651 9.654243 4.826546 6.828470 27 C 2.830051 6.464092 8.520353 4.829515 5.580071 28 C 4.874754 8.733893 10.565453 3.505536 7.920740 29 C 4.213307 7.466077 9.536791 3.508047 6.869369 30 C 5.067518 8.547978 10.515011 2.591444 7.942325 31 C 6.467560 9.675831 11.647876 1.157166 9.262366 32 H 3.324527 4.974927 6.090344 10.929921 2.141021 33 H 2.927073 2.737090 4.160665 9.380659 2.157690 34 H 4.017209 3.305957 3.916625 11.038418 2.189877 35 H 2.791847 5.289300 7.165927 9.303382 2.824368 36 H 4.060106 5.511329 6.982414 11.051297 2.769472 37 H 3.260339 6.392717 7.981140 10.143945 3.499911 38 H 3.774058 1.948024 4.079962 9.663155 1.941808 39 H 5.275915 3.568214 4.980931 11.509327 2.712315 40 H 7.561085 6.033653 5.737549 15.024120 4.719588 41 H 7.577487 5.307970 5.861069 13.982484 4.712732 42 H 6.367772 3.225841 2.147864 12.796047 4.009183 43 H 3.351606 7.358437 8.687288 7.734494 5.835517 44 H 7.101838 2.100456 2.148729 11.838259 4.965703 45 H 4.101069 8.320096 9.929639 5.628079 7.127265 46 H 2.447091 5.699145 7.841223 5.649220 4.787513 47 H 5.840705 9.693114 11.449759 3.485115 8.903848 48 H 4.842170 7.581189 9.713671 3.489397 7.188351 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487046 0.000000 16 C 3.155761 3.092112 1.391419 3.839540 4.480426 17 C 3.565003 3.642734 1.393762 3.629644 4.919933 18 C 3.675779 4.427136 5.906567 4.279192 2.219739 19 C 4.431505 4.393605 2.446737 4.857956 5.814650 20 C 4.735192 4.803304 2.435136 4.685998 6.167030 21 C 4.902052 2.535276 3.618919 6.123393 5.429186 22 C 3.916048 4.579162 6.194222 4.752283 2.437154 23 C 5.061237 5.080180 2.790016 5.189349 6.518350 24 C 4.940432 5.536903 7.038969 5.331916 3.584671 25 C 5.646630 3.480457 4.222440 6.573720 6.157775 26 C 6.167115 6.686968 8.335238 6.594902 4.727558 27 C 5.213723 5.756867 7.038768 5.383009 4.116099 28 C 7.355699 7.803487 9.433186 7.669661 5.972977 29 C 6.573784 7.020102 8.305202 6.651816 5.500030 30 C 7.534404 7.952631 9.423994 7.698227 6.299844 31 C 8.913261 9.275544 10.725577 9.009087 7.715559 32 H 1.092992 2.824820 2.626015 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833628 4.233314 3.104932 35 H 2.162840 4.171541 3.551868 1.089514 2.740572 36 H 2.173435 4.244857 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717001 38 H 3.224066 2.417229 2.740485 3.772057 3.757179 39 H 3.754305 3.879386 2.126868 3.632157 4.951608 40 H 5.141133 5.074107 3.422018 5.636628 6.450424 41 H 5.619714 5.714104 3.420740 5.390121 7.028475 42 H 5.089141 2.874172 3.928328 6.399859 5.605364 43 H 4.950542 5.459992 7.196491 5.791724 3.496411 44 H 6.496733 4.463948 5.020061 7.290913 7.000548 45 H 6.353193 6.880644 8.607999 6.893679 4.856504 46 H 4.557384 5.138911 6.185324 4.630920 3.704627 47 H 8.295846 8.714967 10.420364 8.640644 6.870244 48 H 7.035114 7.437978 8.547786 6.985735 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628506 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736324 4.310490 6.802334 4.494554 4.988321 22 C 6.648290 7.298996 1.365074 7.994782 8.557704 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900633 7.800649 1.474503 9.251724 9.167427 25 C 4.866898 4.342548 7.253156 5.534459 5.064563 26 C 9.114146 9.158362 2.509401 10.477522 10.520476 27 C 8.087803 7.571471 2.481296 9.393135 8.944828 28 C 10.304486 10.148414 3.777945 11.661781 11.525004 29 C 9.405503 8.736992 3.759523 10.694411 10.101086 30 C 10.439444 9.964178 4.269389 11.764695 11.339259 31 C 11.787758 11.184373 5.703649 13.099165 12.550640 32 H 2.731914 3.837789 4.309579 3.952572 4.797542 33 H 4.128813 4.489837 3.605667 5.458304 5.741873 34 H 2.887869 4.129993 4.747983 4.162400 5.119901 35 H 4.569593 3.850071 4.088659 5.592999 5.005580 36 H 3.391539 3.002032 5.344935 4.173264 3.848722 37 H 4.554638 4.627866 4.298089 5.514630 5.573661 38 H 4.021845 2.914377 4.930279 5.079694 4.232792 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406048 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669603 4.803012 7.064695 4.355007 5.361141 43 H 7.567519 8.338521 2.208184 8.902142 9.583411 44 H 5.752697 4.892443 7.967897 6.315111 5.520076 45 H 9.242185 9.552532 2.738799 10.605508 10.886781 46 H 7.318852 6.606562 2.665640 8.581617 7.970588 47 H 11.238956 11.180447 4.653033 12.603916 12.554998 48 H 9.739559 8.813980 4.626657 10.975801 10.147263 21 22 23 24 25 21 C 0.000000 22 C 6.871181 0.000000 23 C 5.046468 8.836928 0.000000 24 C 7.780533 2.537804 9.793662 0.000000 25 C 2.088642 7.682500 5.596336 7.929372 0.000000 26 C 8.848268 3.028595 11.093502 1.398904 9.073034 27 C 7.897127 3.766951 9.746077 1.398316 7.685876 28 C 9.869668 4.409653 12.195007 2.419412 9.880194 29 C 9.023972 4.948622 10.978585 2.418900 8.618904 30 C 9.952698 5.211611 12.147107 2.795072 9.676905 31 C 11.175449 6.622373 13.421363 4.229350 10.747249 32 H 4.942146 4.218151 4.817565 5.690649 6.035914 33 H 3.202000 3.834568 6.119974 4.612883 3.872317 34 H 2.647508 4.585013 5.105698 6.003162 4.137295 35 H 6.396330 4.855750 5.746908 4.889898 6.521385 36 H 6.154749 5.777781 4.339024 6.393328 6.578679 37 H 7.004299 4.627599 5.941659 5.361512 7.592478 38 H 3.701543 5.678124 5.130484 5.604603 3.168737 39 H 4.705651 7.289024 3.369156 7.430907 4.301057 40 H 4.995270 8.488581 2.159434 9.961148 6.273264 41 H 5.779847 9.434885 2.139224 9.848306 5.540072 42 H 1.080634 6.926523 5.144349 8.160139 3.147575 43 H 7.610363 1.079206 9.807588 2.942071 8.491258 44 H 3.132766 8.509975 6.183738 8.503886 1.080562 45 H 9.030938 2.733202 11.338012 2.159268 9.483437 46 H 7.265030 4.026323 8.837753 2.141366 6.941939 47 H 10.739050 5.071801 13.186833 3.402283 10.811098 48 H 9.323905 5.888739 11.129024 3.401798 8.685044 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781937 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808574 6.135687 8.073644 7.512907 8.385549 33 H 5.715000 4.877185 6.800977 6.111534 6.975170 34 H 7.044360 6.433019 8.253298 7.736639 8.562643 35 H 6.212218 4.690124 7.152671 5.873168 7.011002 36 H 7.674905 6.365856 8.732573 7.602668 8.704878 37 H 6.501378 5.569748 7.601641 6.818413 7.743727 38 H 6.939735 5.223774 7.781784 6.292881 7.503817 39 H 8.818123 7.022819 9.700399 8.095739 9.382637 40 H 11.127640 10.211726 12.360987 11.540398 12.554148 41 H 11.225879 9.498049 12.158843 10.577489 11.867475 42 H 9.157827 8.441454 10.260437 9.624673 10.476414 43 H 2.919317 4.307840 4.252980 5.307670 5.288928 44 H 9.647250 8.109978 10.342952 8.920511 10.012807 45 H 1.083993 3.396703 2.130063 3.865832 3.383133 46 H 3.385449 1.082775 3.865889 2.146925 3.393151 47 H 2.145596 3.867002 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292616 3.274572 0.000000 34 H 9.925551 2.612025 1.778364 0.000000 35 H 8.257593 3.057096 4.236964 4.729415 0.000000 36 H 9.988276 2.501875 4.715127 4.538868 1.774128 37 H 9.058908 2.479464 4.852995 4.875062 1.772712 38 H 8.669437 4.038252 2.590203 3.468253 3.464099 39 H 10.533625 4.296514 4.529729 4.590440 3.534871 40 H 13.915554 4.479594 6.133072 4.638598 6.465420 41 H 13.016406 5.775436 6.598262 6.122228 5.566822 42 H 11.746166 4.901639 3.585895 2.547584 6.828769 43 H 6.629015 5.152922 4.678674 5.370266 5.910132 44 H 10.984909 6.968270 4.767686 5.189341 7.121369 45 H 4.580977 6.840408 5.934121 7.074865 6.670456 46 H 4.598005 5.564156 4.373485 5.917161 3.842730 47 H 2.671442 8.952575 7.697136 9.098767 8.168249 48 H 2.673004 8.039937 6.590020 8.252836 6.095109 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973575 4.807042 0.000000 39 H 3.136764 4.686487 2.431167 0.000000 40 H 4.982715 6.165446 6.055319 4.945805 0.000000 41 H 4.509616 6.275372 4.785732 2.500557 4.291371 42 H 6.422510 7.178470 4.529586 5.371301 4.634903 43 H 6.812817 5.587281 6.673641 8.349924 9.327429 44 H 7.261959 8.341004 3.693474 4.687896 7.088126 45 H 7.980119 6.702275 7.475629 9.324012 11.166272 46 H 5.540332 4.967610 4.298625 6.001511 9.453411 47 H 9.715381 8.509929 8.816680 10.758862 13.264951 48 H 7.851256 7.238257 6.365924 8.066099 11.880335 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479567 7.593005 0.000000 44 H 5.807362 4.162743 9.320950 0.000000 45 H 11.662267 9.216822 2.261800 10.140089 0.000000 46 H 8.478387 7.876524 4.774535 7.340496 4.286961 47 H 13.210014 11.081737 4.705406 11.281318 2.454516 48 H 10.520670 10.016718 6.327680 8.865269 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421421480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2296 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000363 -0.000001387 -0.000000945 2 9 0.000000183 -0.000001144 -0.000000200 3 9 0.000000029 0.000000414 0.000000042 4 8 -0.000000167 0.000000671 0.000000345 5 7 -0.000000000 -0.000000566 0.000001320 6 7 -0.000000068 -0.000000097 -0.000000677 7 7 -0.000000092 0.000000200 0.000001539 8 7 -0.000000102 -0.000000715 0.000002389 9 7 -0.000000090 0.000001374 -0.000000132 10 6 0.000000021 0.000000029 -0.000000144 11 6 0.000000107 -0.000000240 -0.000000737 12 6 0.000000046 -0.000000692 0.000000613 13 6 0.000000031 0.000000130 0.000000128 14 6 0.000000062 0.000000488 -0.000001238 15 6 0.000000110 -0.000000413 -0.000000856 16 6 0.000000033 -0.000000445 -0.000000188 17 6 -0.000000133 0.000000765 0.000000183 18 6 0.000000141 -0.000000408 -0.000000642 19 6 0.000000114 -0.000000370 -0.000000095 20 6 -0.000000129 0.000000881 0.000000186 21 6 -0.000000235 -0.000000603 0.000001802 22 6 0.000000250 -0.000001242 -0.000000810 23 6 -0.000000170 0.000000286 -0.000000058 24 6 0.000000124 -0.000000101 -0.000000535 25 6 -0.000000268 0.000000073 0.000002370 26 6 0.000000150 -0.000000435 -0.000000689 27 6 -0.000000039 0.000000617 -0.000000316 28 6 0.000000126 0.000000049 -0.000000805 29 6 0.000000138 0.000000999 -0.000000134 30 6 -0.000000006 0.000000670 -0.000000333 31 6 -0.000000502 0.000000856 0.000000017 32 1 0.000000159 -0.000000649 -0.000000928 33 1 0.000000078 -0.000000634 0.000000633 34 1 0.000000129 -0.000001131 0.000000440 35 1 -0.000000037 0.000000897 -0.000001092 36 1 0.000000037 0.000000650 -0.000001275 37 1 0.000000127 0.000000313 -0.000001830 38 1 -0.000000200 0.000000617 0.000000802 39 1 -0.000000201 0.000001231 0.000000272 40 1 0.000000122 -0.000000835 -0.000000246 41 1 -0.000000223 0.000001416 0.000000294 42 1 0.000000104 -0.000001484 0.000001559 43 1 0.000000301 -0.000001609 -0.000000961 44 1 -0.000000298 0.000000459 0.000002713 45 1 0.000000208 -0.000000944 -0.000000905 46 1 -0.000000161 0.000000858 -0.000000239 47 1 0.000000055 -0.000000306 -0.000000685 48 1 -0.000000232 0.000001505 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000743 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 0.000000058 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= -1.14D-11 DEPred=-8.39D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.42165199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.693086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756067 2.566265 2 9 0 -3.543385 -1.064374 1.751925 3 9 0 -7.013218 -1.084964 -1.384343 4 8 0 -0.862905 0.247599 -1.285232 5 7 0 -2.102856 2.038671 0.692623 6 7 0 1.537946 -1.033564 0.245865 7 7 0 -1.813316 2.731628 -0.432878 8 7 0 -3.461662 3.752068 0.709128 9 7 0 8.616638 1.011361 -1.643860 10 6 0 -1.550180 -0.226189 -0.152433 11 6 0 -0.892480 -1.580432 0.255443 12 6 0 -1.404834 0.801804 0.992780 13 6 0 -3.031914 -0.458062 -0.478801 14 6 0 -0.804411 -2.536407 -0.938004 15 6 0 0.471519 -1.408349 0.874421 16 6 0 -3.957970 -0.864473 0.476864 17 6 0 -3.518057 -0.274840 -1.772118 18 6 0 2.642583 -0.990291 1.071789 19 6 0 -5.295657 -1.082347 0.208409 20 6 0 -4.853718 -0.481102 -2.094469 21 6 0 -3.089143 2.662021 1.353774 22 6 0 2.397835 -1.348108 2.366198 23 6 0 -5.720263 -0.881227 -1.093539 24 6 0 3.937126 -0.570122 0.504539 25 6 0 -2.655603 3.746359 -0.377897 26 6 0 5.120669 -0.636235 1.247364 27 6 0 3.989584 -0.091538 -0.808280 28 6 0 6.324538 -0.230116 0.700025 29 6 0 5.189437 0.316221 -1.365540 30 6 0 6.364491 0.249932 -0.612530 31 6 0 7.610697 0.671268 -1.184021 32 1 0 -1.541917 -2.019587 1.017024 33 1 0 -0.345646 1.026701 1.126234 34 1 0 -1.811767 0.414562 1.925204 35 1 0 -0.142168 -2.124451 -1.698772 36 1 0 -1.790172 -2.697958 -1.378297 37 1 0 -0.409420 -3.502345 -0.615955 38 1 0 -1.040489 1.204221 -1.362705 39 1 0 -2.815917 0.030265 -2.537551 40 1 0 -5.977904 -1.396730 0.987573 41 1 0 -5.224073 -0.337086 -3.102017 42 1 0 -3.493208 2.294115 2.286054 43 1 0 3.083719 -1.388994 3.198410 44 1 0 -2.683375 4.505137 -1.146726 45 1 0 5.108754 -1.015552 2.262754 46 1 0 3.072982 -0.043796 -1.382703 47 1 0 7.237134 -0.285582 1.282047 48 1 0 5.221867 0.687774 -2.383258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416285 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628551 4.258001 6.293798 0.000000 5 N 5.099225 3.581360 6.179202 2.942333 0.000000 6 N 2.557395 5.299915 8.705322 3.122455 4.784732 7 N 5.971800 4.709155 6.520018 2.792881 1.353061 8 N 7.173339 4.928714 6.355553 4.797115 2.186860 9 N 9.348712 12.794772 15.771947 9.517020 11.019168 10 C 3.870991 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087568 6.355928 2.390869 3.841100 12 C 3.691366 2.938082 6.376879 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419274 2.910165 14 C 3.908875 4.111518 6.391806 2.806187 5.027549 15 C 1.748212 4.124050 7.824825 3.030999 4.306089 16 C 5.219910 1.355589 3.584306 3.731101 3.451991 17 C 6.257887 3.611493 3.608715 2.749515 3.664707 18 C 2.536378 6.223686 9.963736 4.401859 5.642479 19 C 6.516372 2.335213 2.342410 4.863025 4.491013 20 C 7.393018 4.105110 2.352099 4.136721 4.656649 21 C 5.972020 3.775034 6.077462 4.213066 1.341063 22 C 1.717333 5.979627 10.134284 5.148946 5.875997 23 C 7.477735 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599889 11.123982 5.187702 6.581988 25 C 7.105383 5.335489 6.583572 4.034643 2.089913 26 C 4.708383 8.689288 12.424108 6.557314 7.722835 27 C 4.970608 8.015404 11.062568 4.887653 6.626336 28 C 6.081072 9.958835 13.526681 7.471867 8.727452 29 C 6.287751 9.374797 12.282852 6.053263 7.770482 30 C 6.763470 10.270544 13.466282 7.258635 8.752084 31 C 8.193880 11.663866 14.730355 8.484790 9.987226 32 H 2.772095 2.336319 6.047745 3.301753 4.109665 33 H 3.316598 3.871643 7.430925 2.586450 2.073617 34 H 3.412154 2.283808 6.344823 3.351883 2.059544 35 H 4.371210 4.959773 6.956344 2.513384 5.186005 36 H 4.780912 3.942163 5.466443 3.089465 5.179009 37 H 3.808031 4.623018 7.074199 3.836100 5.939946 38 H 5.232239 4.594773 6.396430 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869907 40 H 6.911911 2.573242 2.606734 5.833754 5.187001 41 H 8.350654 5.187911 2.590514 4.760499 5.457611 42 H 5.866597 3.401067 6.105773 4.884752 2.130107 43 H 2.453444 6.790891 11.092439 6.193329 6.702866 44 H 8.044883 6.337290 7.074830 4.632485 3.131079 45 H 4.439776 8.667343 12.658923 7.060061 7.987547 46 H 4.895006 7.392144 10.139796 3.947862 5.952558 47 H 6.782489 10.818821 14.519682 8.513861 9.642872 48 H 7.109290 9.848827 12.403134 6.198698 8.058382 6 7 8 9 10 6 N 0.000000 7 N 5.086090 0.000000 8 N 6.936351 2.250005 0.000000 9 N 7.606619 10.640006 12.606878 0.000000 10 C 3.216678 2.982712 4.496953 10.349882 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547733 2.433840 3.607639 10.364636 1.545770 13 C 4.662613 3.414851 4.395572 11.798530 1.534867 14 C 3.024355 5.387507 7.022745 10.091633 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284753 4.648948 12.889414 2.569217 17 C 5.496461 3.706556 4.730302 12.203343 2.549174 18 C 1.379944 5.997644 7.738430 6.860809 4.434166 19 C 6.833880 5.204263 5.194788 14.190365 3.858991 20 C 6.829037 4.725099 5.264761 13.560272 3.840554 21 C 6.024514 2.196521 1.320053 12.195729 3.602614 22 C 2.309579 6.497142 7.943009 7.766670 4.815498 23 C 7.382331 5.362222 5.460615 14.471747 4.324852 24 C 2.457185 6.696856 8.571187 5.386514 5.537186 25 C 6.389256 1.319905 1.353287 11.668175 4.129640 26 C 3.741226 7.889605 9.654186 4.826546 6.828455 27 C 2.830047 6.464120 8.520382 4.829514 5.580076 28 C 4.874757 8.733846 10.565396 3.505536 7.920725 29 C 4.213304 7.466096 9.536813 3.508047 6.869372 30 C 5.067518 8.547960 10.514990 2.591444 7.942317 31 C 6.467559 9.675810 11.647853 1.157166 9.262357 32 H 3.324528 4.974928 6.090338 10.929921 2.141021 33 H 2.927057 2.737089 4.160668 9.380629 2.157689 34 H 4.017191 3.305957 3.916624 11.038388 2.189878 35 H 2.791851 5.289302 7.165926 9.303387 2.824368 36 H 4.060109 5.511330 6.982411 11.051301 2.769473 37 H 3.260345 6.392719 7.981136 10.143957 3.499912 38 H 3.774057 1.948027 4.079963 9.663144 1.941807 39 H 5.275913 3.568224 4.980937 11.509324 2.712314 40 H 7.561086 6.033641 5.737520 15.024114 4.719589 41 H 7.577487 5.307973 5.861067 13.982482 4.712732 42 H 6.367756 3.225841 2.147864 12.796017 4.009178 43 H 3.351606 7.358446 8.687293 7.734499 5.835519 44 H 7.101835 2.100456 2.148729 11.838239 4.965702 45 H 4.101077 8.320026 9.929551 5.628078 7.127245 46 H 2.447082 5.699215 7.841296 5.649219 4.787531 47 H 5.840709 9.693047 11.449676 3.485115 8.903827 48 H 4.842165 7.581234 9.713723 3.489397 7.188360 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839551 4.480427 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675779 4.427124 5.906565 4.279195 2.219739 19 C 4.431509 4.393605 2.446737 4.857967 5.814651 20 C 4.735190 4.803307 2.435136 4.685998 6.167029 21 C 4.902048 2.535276 3.618912 6.123390 5.429182 22 C 3.916048 4.579158 6.194221 4.752282 2.437154 23 C 5.061238 5.080182 2.790017 5.189355 6.518350 24 C 4.940432 5.536885 7.038965 5.331922 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157776 26 C 6.167121 6.686924 8.335227 6.594927 4.727562 27 C 5.213718 5.756876 7.038773 5.382992 4.116097 28 C 7.355702 7.803445 9.433175 7.669683 5.972979 29 C 6.573780 7.020104 8.305204 6.651803 5.500028 30 C 7.534403 7.952609 9.423989 7.698232 6.299844 31 C 8.913261 9.275521 10.725571 9.009092 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759201 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772056 3.757183 39 H 3.754300 3.879390 2.126869 3.632150 4.951605 40 H 5.141138 5.074106 3.422019 5.636643 6.450426 41 H 5.619711 5.714107 3.420740 5.390119 7.028473 42 H 5.089134 2.874171 3.928319 6.399853 5.605355 43 H 4.950541 5.459991 7.196491 5.791721 3.496411 44 H 6.496732 4.463947 5.020054 7.290913 7.000550 45 H 6.353203 6.880584 8.607984 6.893720 4.856511 46 H 4.557374 5.138948 6.185338 4.630880 3.704621 47 H 8.295852 8.714911 10.420349 8.640676 6.870248 48 H 7.035107 7.437996 8.547794 6.985709 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822987 0.000000 19 C 1.381645 2.781081 7.985583 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736307 4.310490 6.802322 4.494536 4.988319 22 C 6.648288 7.298995 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800648 1.474503 9.251722 9.167427 25 C 4.866882 4.342548 7.253152 5.534440 5.064558 26 C 9.114135 9.158355 2.509402 10.477514 10.520471 27 C 8.087808 7.571476 2.481296 9.393139 8.944833 28 C 10.304474 10.148407 3.777946 11.661772 11.524999 29 C 9.405506 8.736996 3.759523 10.694414 10.101090 30 C 10.439439 9.964175 4.269390 11.764691 11.339258 31 C 11.787751 11.184370 5.703649 13.099160 12.550638 32 H 2.731917 3.837783 4.309581 3.952574 4.797536 33 H 4.128813 4.489837 3.605653 5.458305 5.741873 34 H 2.887872 4.129999 4.747963 4.162404 5.119908 35 H 4.569604 3.850072 4.088663 5.593010 5.005584 36 H 3.391554 3.002029 5.344938 4.173279 3.848723 37 H 4.554649 4.627863 4.298095 5.514642 5.573661 38 H 4.021841 2.914375 4.930280 5.079689 4.232789 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669584 4.803010 7.064678 4.354988 5.361138 43 H 7.567517 8.338520 2.208185 8.902139 9.583410 44 H 5.752681 4.892442 7.967895 6.315091 5.520070 45 H 9.242170 9.552523 2.738802 10.605496 10.886775 46 H 7.318865 6.606574 2.665639 8.581628 7.970597 47 H 11.238940 11.180436 4.653034 12.603903 12.554990 48 H 9.739567 8.813988 4.626657 10.975808 10.147269 21 22 23 24 25 21 C 0.000000 22 C 6.871177 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780515 2.537805 9.793662 0.000000 25 C 2.088642 7.682505 5.596323 7.929362 0.000000 26 C 8.848211 3.028594 11.093496 1.398904 9.072983 27 C 7.897148 3.766954 9.746082 1.398316 7.685909 28 C 9.869613 4.409653 12.195001 2.419412 9.880142 29 C 9.023986 4.948626 10.978588 2.418901 8.618929 30 C 9.952675 5.211613 12.147105 2.795073 9.676888 31 C 11.175423 6.622375 13.421360 4.229350 10.747229 32 H 4.942142 4.218151 4.817563 5.690651 6.035911 33 H 3.202003 3.834569 6.119974 4.612861 3.872318 34 H 2.647508 4.585000 5.105705 6.003138 4.137294 35 H 6.396328 4.855749 5.746916 4.889904 6.521385 36 H 6.154748 5.777780 4.339033 6.393333 6.578677 37 H 7.004296 4.627597 5.941666 5.361521 7.592477 38 H 3.701543 5.678131 5.130480 5.604601 3.168739 39 H 4.705657 7.289024 3.369156 7.430906 4.301065 40 H 4.995248 8.488579 2.159433 9.961146 6.273241 41 H 5.779848 9.434883 2.139224 9.848306 5.540071 42 H 1.080634 6.926514 5.144339 8.160117 3.147575 43 H 7.610364 1.079206 9.807586 2.942073 8.491268 44 H 3.132766 8.509982 6.183723 8.503879 1.080562 45 H 9.030853 2.733198 11.338005 2.159268 9.483358 46 H 7.265091 4.026327 8.837763 2.141366 6.942017 47 H 10.738971 5.071800 13.186824 3.402283 10.811022 48 H 9.323944 5.888743 11.129031 3.401798 8.685099 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512904 8.385550 33 H 5.714948 4.877195 6.800927 6.111535 6.975143 34 H 7.044311 6.433020 8.253250 7.736635 8.562616 35 H 6.212243 4.690105 7.152694 5.873154 7.011008 36 H 7.674928 6.365841 8.732594 7.602656 8.704883 37 H 6.501418 5.569725 7.601676 6.818396 7.743738 38 H 6.939713 5.223794 7.781761 6.292895 7.503810 39 H 8.818118 7.022824 9.700393 8.095743 9.382636 40 H 11.127631 10.211730 12.360977 11.540400 12.554145 41 H 11.225876 9.498053 12.158840 10.577492 11.867475 42 H 9.157767 8.441470 10.260379 9.624683 10.476388 43 H 2.919314 4.307847 4.252980 5.307678 5.288932 44 H 9.647200 8.110015 10.342901 8.920541 10.012792 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292587 3.274578 0.000000 34 H 9.925522 2.612028 1.778364 0.000000 35 H 8.257598 3.057096 4.236959 4.729413 0.000000 36 H 9.988281 2.501875 4.715127 4.538873 1.774128 37 H 9.058919 2.479464 4.852994 4.875061 1.772712 38 H 8.669428 4.038251 2.590201 3.468253 3.464098 39 H 10.533622 4.296507 4.529729 4.590445 3.534866 40 H 13.915549 4.479598 6.133072 4.638602 6.465434 41 H 13.016405 5.775429 6.598263 6.122235 5.566823 42 H 11.746137 4.901631 3.585898 2.547582 6.828764 43 H 6.629020 5.152921 4.678680 5.370256 5.910130 44 H 10.984892 6.968268 4.767687 5.189341 7.121370 45 H 4.580976 6.840420 5.934051 7.074798 6.670497 46 H 4.598005 5.564147 4.373528 5.917188 3.842683 47 H 2.671442 8.952583 7.697072 9.098706 8.168281 48 H 2.673004 8.039931 6.590038 8.252847 6.095080 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136753 4.686479 2.431168 0.000000 40 H 4.982734 6.165462 6.055313 4.945804 0.000000 41 H 4.509612 6.275368 4.785729 2.500557 4.291370 42 H 6.422506 7.178464 4.529585 5.371304 4.634879 43 H 6.812815 5.587276 6.673652 8.349925 9.327426 44 H 7.261956 8.341004 3.693476 4.687904 7.088102 45 H 7.980158 6.702339 7.475596 9.324005 11.166260 46 H 5.540294 4.967554 4.298673 6.001524 9.453421 47 H 9.715412 8.509980 8.816647 10.758853 13.264938 48 H 7.851230 7.238221 6.365952 8.066107 11.880342 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479566 7.593000 0.000000 44 H 5.807360 4.162743 9.320963 0.000000 45 H 11.662264 9.216734 2.261786 10.140012 0.000000 46 H 8.478395 7.876576 4.774544 7.340580 4.286961 47 H 13.210009 11.081656 4.705403 11.281242 2.454515 48 H 10.520675 10.016752 6.327689 8.865332 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427661012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3398. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1474 492. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000198 -0.000001370 -0.000000987 2 9 0.000000213 -0.000001143 -0.000000283 3 9 -0.000000149 0.000000380 -0.000000025 4 8 0.000000003 0.000000593 0.000000140 5 7 -0.000000043 -0.000000484 0.000001492 6 7 0.000000130 0.000000001 -0.000000565 7 7 -0.000000233 0.000000149 0.000001669 8 7 0.000000009 -0.000000514 0.000002306 9 7 -0.000000174 0.000001291 -0.000000059 10 6 -0.000000020 -0.000000075 0.000000231 11 6 0.000000081 -0.000000151 -0.000000771 12 6 0.000000066 -0.000000637 0.000000616 13 6 -0.000000068 0.000000055 -0.000000030 14 6 0.000000021 0.000000441 -0.000001289 15 6 0.000000223 -0.000000494 -0.000000656 16 6 0.000000130 -0.000000494 -0.000000029 17 6 -0.000000161 0.000000787 0.000000107 18 6 0.000000123 -0.000000537 -0.000000728 19 6 -0.000000028 -0.000000397 -0.000000182 20 6 -0.000000171 0.000000898 0.000000154 21 6 -0.000000010 -0.000001033 0.000001597 22 6 0.000000234 -0.000001120 -0.000000927 23 6 0.000000113 0.000000324 0.000000131 24 6 0.000000027 -0.000000085 -0.000000589 25 6 -0.000000317 0.000000112 0.000002339 26 6 0.000000197 -0.000000365 -0.000000687 27 6 -0.000000052 0.000000644 -0.000000446 28 6 -0.000000013 -0.000000098 -0.000000543 29 6 -0.000000183 0.000000961 -0.000000134 30 6 0.000000024 0.000000645 -0.000000327 31 6 -0.000000203 0.000001047 -0.000000208 32 1 0.000000187 -0.000000618 -0.000000921 33 1 -0.000000008 -0.000000630 0.000000624 34 1 0.000000111 -0.000001150 0.000000424 35 1 -0.000000023 0.000000928 -0.000001099 36 1 -0.000000004 0.000000660 -0.000001282 37 1 0.000000114 0.000000304 -0.000001822 38 1 -0.000000163 0.000000768 0.000000754 39 1 -0.000000199 0.000001225 0.000000305 40 1 0.000000177 -0.000000847 -0.000000223 41 1 -0.000000232 0.000001420 0.000000262 42 1 0.000000037 -0.000001375 0.000001602 43 1 0.000000345 -0.000001587 -0.000000943 44 1 -0.000000329 0.000000489 0.000002718 45 1 0.000000227 -0.000001014 -0.000000878 46 1 -0.000000066 0.000000914 -0.000000196 47 1 0.000000117 -0.000000373 -0.000000645 48 1 -0.000000255 0.000001556 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000741 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 0.000000037 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.00D-11 DEPred=-2.69D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.41755785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 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0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.750579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756058 2.566267 2 9 0 -3.543383 -1.064383 1.751923 3 9 0 -7.013217 -1.084972 -1.384344 4 8 0 -0.862905 0.247602 -1.285231 5 7 0 -2.102859 2.038673 0.692622 6 7 0 1.537947 -1.033561 0.245865 7 7 0 -1.813320 2.731628 -0.432880 8 7 0 -3.461662 3.752073 0.709129 9 7 0 8.616642 1.011350 -1.643861 10 6 0 -1.550181 -0.226188 -0.152433 11 6 0 -0.892479 -1.580430 0.255443 12 6 0 -1.404838 0.801805 0.992780 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804410 -2.536405 -0.938004 15 6 0 0.471520 -1.408345 0.874421 16 6 0 -3.957968 -0.864479 0.476863 17 6 0 -3.518058 -0.274840 -1.772118 18 6 0 2.642583 -0.990287 1.071790 19 6 0 -5.295655 -1.082355 0.208408 20 6 0 -4.853719 -0.481103 -2.094469 21 6 0 -3.089145 2.662025 1.353775 22 6 0 2.397834 -1.348099 2.366199 23 6 0 -5.720262 -0.881233 -1.093540 24 6 0 3.937127 -0.570121 0.504539 25 6 0 -2.655606 3.746361 -0.377897 26 6 0 5.120671 -0.636241 1.247362 27 6 0 3.989585 -0.091533 -0.808279 28 6 0 6.324541 -0.230125 0.700023 29 6 0 5.189438 0.316224 -1.365539 30 6 0 6.364494 0.249928 -0.612531 31 6 0 7.610700 0.671260 -1.184022 32 1 0 -1.541916 -2.019585 1.017024 33 1 0 -0.345651 1.026703 1.126237 34 1 0 -1.811773 0.414563 1.925204 35 1 0 -0.142167 -2.124447 -1.698771 36 1 0 -1.790171 -2.697955 -1.378297 37 1 0 -0.409419 -3.502342 -0.615955 38 1 0 -1.040491 1.204223 -1.362705 39 1 0 -2.815919 0.030269 -2.537551 40 1 0 -5.977901 -1.396743 0.987572 41 1 0 -5.224075 -0.337085 -3.102017 42 1 0 -3.493208 2.294121 2.286057 43 1 0 3.083718 -1.388982 3.198412 44 1 0 -2.683377 4.505138 -1.146727 45 1 0 5.108755 -1.015563 2.262751 46 1 0 3.072983 -0.043786 -1.382701 47 1 0 7.237137 -0.285597 1.282043 48 1 0 5.221868 0.687780 -2.383255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628548 4.258001 6.293800 0.000000 5 N 5.099221 3.581366 6.179204 2.942334 0.000000 6 N 2.557396 5.299912 8.705322 3.122455 4.784735 7 N 5.971796 4.709159 6.520019 2.792880 1.353061 8 N 7.173335 4.928727 6.355562 4.797117 2.186860 9 N 9.348712 12.794773 15.771951 9.517024 11.019177 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691363 2.938083 6.376878 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910166 14 C 3.908877 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124047 7.824824 3.030998 4.306090 16 C 5.219907 1.355589 3.584306 3.731102 3.451995 17 C 6.257887 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223684 9.963736 4.401859 5.642481 19 C 6.516369 2.335213 2.342410 4.863026 4.491016 20 C 7.393018 4.105111 2.352099 4.136723 4.656649 21 C 5.972017 3.775046 6.077469 4.213068 1.341063 22 C 1.717333 5.979623 10.134283 5.148944 5.875996 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599888 11.123983 5.187703 6.581992 25 C 7.105379 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689287 12.424109 6.557316 7.722842 27 C 4.970609 8.015403 11.062569 4.887654 6.626339 28 C 6.081071 9.958835 13.526682 7.471870 8.727461 29 C 6.287751 9.374796 12.282854 6.053265 7.770487 30 C 6.763469 10.270544 13.466284 7.258638 8.752091 31 C 8.193880 11.663867 14.730358 8.484793 9.987234 32 H 2.772095 2.336313 6.047744 3.301753 4.109665 33 H 3.316592 3.871642 7.430924 2.586451 2.073617 34 H 3.412153 2.283808 6.344819 3.351883 2.059544 35 H 4.371211 4.959768 6.956343 2.513383 5.186005 36 H 4.780914 3.942155 5.466440 3.089464 5.179008 37 H 3.808035 4.623010 7.074196 3.836099 5.939946 38 H 5.232237 4.594774 6.396431 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330194 3.869904 40 H 6.911907 2.573242 2.606734 5.833754 5.187005 41 H 8.350654 5.187911 2.590514 4.760501 5.457609 42 H 5.866595 3.401083 6.105782 4.884755 2.130107 43 H 2.453444 6.790888 11.092437 6.193327 6.702864 44 H 8.044879 6.337298 7.074836 4.632485 3.131080 45 H 4.439776 8.667342 12.658923 7.060063 7.987556 46 H 4.895007 7.392143 10.139798 3.947862 5.952557 47 H 6.782489 10.818821 14.519683 8.513864 9.642882 48 H 7.109290 9.848827 12.403136 6.198700 8.058385 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640017 12.606885 0.000000 10 C 3.216679 2.982711 4.496955 10.349886 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559777 12 C 3.547736 2.433841 3.607640 10.364644 1.545770 13 C 4.662614 3.414851 4.395578 11.798534 1.534867 14 C 3.024355 5.387506 7.022748 10.091631 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503366 4.284756 4.648959 12.889416 2.569216 17 C 5.496463 3.706553 4.730306 12.203347 2.549174 18 C 1.379943 5.997646 7.738431 6.860809 4.434167 19 C 6.833879 5.204265 5.194800 14.190367 3.858991 20 C 6.829039 4.725097 5.264766 13.560277 3.840554 21 C 6.024517 2.196521 1.320054 12.195737 3.602616 22 C 2.309579 6.497141 7.943005 7.766669 4.815497 23 C 7.382331 5.362222 5.460624 14.471750 4.324852 24 C 2.457184 6.696861 8.571190 5.386514 5.537188 25 C 6.389258 1.319905 1.353287 11.668184 4.129641 26 C 3.741226 7.889613 9.654192 4.826546 6.828457 27 C 2.830047 6.464123 8.520383 4.829514 5.580078 28 C 4.874756 8.733856 10.565403 3.505536 7.920728 29 C 4.213304 7.466101 9.536815 3.508047 6.869374 30 C 5.067518 8.547968 10.514996 2.591444 7.942320 31 C 6.467559 9.675820 11.647859 1.157166 9.262360 32 H 3.324527 4.974927 6.090341 10.929921 2.141021 33 H 2.927061 2.737091 4.160666 9.380638 2.157689 34 H 4.017196 3.305957 3.916625 11.038397 2.189878 35 H 2.791850 5.289301 7.165928 9.303386 2.824368 36 H 4.060108 5.511327 6.982413 11.051300 2.769472 37 H 3.260345 6.392718 7.981139 10.143954 3.499911 38 H 3.774059 1.948026 4.079964 9.663151 1.941808 39 H 5.275916 3.568219 4.980938 11.509329 2.712315 40 H 7.561085 6.033644 5.737534 15.024115 4.719589 41 H 7.577489 5.307970 5.861070 13.982488 4.712732 42 H 6.367760 3.225841 2.147864 12.796024 4.009182 43 H 3.351606 7.358443 8.687288 7.734497 5.835517 44 H 7.101837 2.100456 2.148729 11.838249 4.965702 45 H 4.101076 8.320036 9.929559 5.628078 7.127247 46 H 2.447083 5.699214 7.841293 5.649219 4.787532 47 H 5.840708 9.693058 11.449686 3.485115 8.903830 48 H 4.842165 7.581237 9.713723 3.489397 7.188362 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427127 5.906565 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579157 6.194220 4.752283 2.437154 23 C 5.061237 5.080181 2.790016 5.189353 6.518350 24 C 4.940432 5.536890 7.038967 5.331921 3.584671 25 C 5.646630 3.480457 4.222436 6.573719 6.157776 26 C 6.167120 6.686931 8.335228 6.594925 4.727561 27 C 5.213719 5.756880 7.038775 5.382993 4.116097 28 C 7.355702 7.803453 9.433177 7.669680 5.972979 29 C 6.573781 7.020109 8.305207 6.651804 5.500028 30 C 7.534404 7.952616 9.423991 7.698231 6.299844 31 C 8.913261 9.275528 10.725574 9.009091 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171539 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754303 3.879389 2.126869 3.632153 4.951608 40 H 5.141135 5.074106 3.422019 5.636637 6.450424 41 H 5.619712 5.714106 3.420740 5.390120 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605358 43 H 4.950541 5.459990 7.196490 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353202 6.880592 8.607985 6.893715 4.856510 46 H 4.557376 5.138950 6.185339 4.630883 3.704623 47 H 8.295851 8.714920 10.420351 8.640672 6.870247 48 H 7.035108 7.438000 8.547796 6.985710 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310493 6.802323 4.494546 4.988323 22 C 6.648286 7.298996 1.365074 7.994777 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800650 1.474503 9.251721 9.167429 25 C 4.866889 4.342548 7.253153 5.534448 5.064560 26 C 9.114135 9.158357 2.509401 10.477514 10.520474 27 C 8.087809 7.571479 2.481297 9.393140 8.944836 28 C 10.304475 10.148410 3.777945 11.661772 11.525002 29 C 9.405507 8.736999 3.759523 10.694415 10.101093 30 C 10.439440 9.964178 4.269390 11.764692 11.339261 31 C 11.787753 11.184374 5.703649 13.099161 12.550641 32 H 2.731914 3.837784 4.309580 3.952571 4.797537 33 H 4.128813 4.489838 3.605656 5.458304 5.741873 34 H 2.887870 4.129997 4.747968 4.162402 5.119905 35 H 4.569600 3.850074 4.088662 5.593007 5.005585 36 H 3.391549 3.002029 5.344938 4.173274 3.848723 37 H 4.554643 4.627863 4.298095 5.514636 5.573661 38 H 4.021842 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669596 4.803015 7.064680 4.355001 5.361144 43 H 7.567515 8.338520 2.208184 8.902137 9.583410 44 H 5.752688 4.892442 7.967896 6.315098 5.520072 45 H 9.242170 9.552525 2.738801 10.605496 10.886777 46 H 7.318865 6.606576 2.665639 8.581629 7.970600 47 H 11.238941 11.180439 4.653033 12.603904 12.554993 48 H 9.739568 8.813991 4.626657 10.975809 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046465 8.836925 0.000000 24 C 7.780518 2.537805 9.793662 0.000000 25 C 2.088642 7.682502 5.596328 7.929365 0.000000 26 C 8.848218 3.028593 11.093497 1.398904 9.072990 27 C 7.897150 3.766954 9.746083 1.398316 7.685911 28 C 9.869620 4.409652 12.195003 2.419412 9.880151 29 C 9.023990 4.948625 10.978591 2.418901 8.618932 30 C 9.952681 5.211613 12.147107 2.795073 9.676895 31 C 11.175430 6.622375 13.421363 4.229350 10.747237 32 H 4.942144 4.218151 4.817562 5.690650 6.035912 33 H 3.202001 3.834567 6.119974 4.612867 3.872318 34 H 2.647508 4.585002 5.105701 6.003144 4.137295 35 H 6.396330 4.855750 5.746915 4.889903 6.521386 36 H 6.154749 5.777781 4.339031 6.393332 6.578676 37 H 7.004298 4.627600 5.941663 5.361520 7.592478 38 H 3.701544 5.678130 5.130480 5.604604 3.168739 39 H 4.705657 7.289025 3.369156 7.430909 4.301063 40 H 4.995259 8.488576 2.159434 9.961145 6.273250 41 H 5.779850 9.434884 2.139224 9.848309 5.540072 42 H 1.080634 6.926512 5.144348 8.160120 3.147575 43 H 7.610360 1.079206 9.807585 2.942073 8.491264 44 H 3.132766 8.509980 6.183728 8.503882 1.080562 45 H 9.030861 2.733198 11.338005 2.159268 9.483366 46 H 7.265089 4.026327 8.837765 2.141366 6.942014 47 H 10.738981 5.071799 13.186825 3.402283 10.811033 48 H 9.323946 5.888742 11.129033 3.401798 8.685100 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135684 8.073648 7.512904 8.385550 33 H 5.714956 4.877200 6.800936 6.111541 6.975151 34 H 7.044319 6.433025 8.253259 7.736641 8.562624 35 H 6.212240 4.690106 7.152690 5.873154 7.011006 36 H 7.674926 6.365841 8.732591 7.602656 8.704882 37 H 6.501414 5.569726 7.601672 6.818396 7.743735 38 H 6.939718 5.223796 7.781767 6.292899 7.503816 39 H 8.818121 7.022828 9.700397 8.095748 9.382640 40 H 11.127630 10.211730 12.360977 11.540401 12.554145 41 H 11.225879 9.498056 12.158844 10.577496 11.867479 42 H 9.157773 8.441472 10.260386 9.624686 10.476393 43 H 2.919314 4.307846 4.252979 5.307677 5.288931 44 H 9.647208 8.110017 10.342910 8.920544 10.012800 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292596 3.274576 0.000000 34 H 9.925531 2.612027 1.778364 0.000000 35 H 8.257596 3.057096 4.236960 4.729413 0.000000 36 H 9.988279 2.501876 4.715126 4.538871 1.774128 37 H 9.058917 2.479464 4.852994 4.875062 1.772712 38 H 8.669434 4.038252 2.590203 3.468254 3.464098 39 H 10.533627 4.296509 4.529730 4.590444 3.534870 40 H 13.915550 4.479594 6.133071 4.638600 6.465430 41 H 13.016410 5.775431 6.598263 6.122232 5.566826 42 H 11.746143 4.901637 3.585895 2.547583 6.828768 43 H 6.629018 5.152921 4.678677 5.370257 5.910131 44 H 10.984901 6.968268 4.767687 5.189341 7.121370 45 H 4.580976 6.840418 5.934059 7.074808 6.670492 46 H 4.598004 5.564148 4.373530 5.917191 3.842687 47 H 2.671442 8.952581 7.697082 9.098716 8.168277 48 H 2.673004 8.039931 6.590043 8.252852 6.095081 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136756 4.686482 2.431167 0.000000 40 H 4.982728 6.165455 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371307 4.634894 43 H 6.812816 5.587279 6.673650 8.349926 9.327423 44 H 7.261955 8.341004 3.693475 4.687901 7.088111 45 H 7.980154 6.702333 7.475601 9.324008 11.166258 46 H 5.540297 4.967558 4.298673 6.001527 9.453421 47 H 9.715408 8.509974 8.816654 10.758857 13.264938 48 H 7.851231 7.238223 6.365955 8.066111 11.880343 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592996 0.000000 44 H 5.807360 4.162743 9.320959 0.000000 45 H 11.662266 9.216741 2.261787 10.140020 0.000000 46 H 8.478398 7.876576 4.774543 7.340577 4.286961 47 H 13.210013 11.081664 4.705402 11.281253 2.454515 48 H 10.520680 10.016754 6.327688 8.865333 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425184030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3440 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000298 -0.000001385 -0.000000958 2 9 0.000000165 -0.000001116 -0.000000243 3 9 -0.000000052 0.000000410 0.000000010 4 8 -0.000000183 0.000000598 0.000000238 5 7 -0.000000101 -0.000000555 0.000001379 6 7 0.000000091 -0.000000081 -0.000000628 7 7 -0.000000042 0.000000207 0.000001538 8 7 -0.000000097 -0.000000713 0.000002283 9 7 -0.000000158 0.000001345 -0.000000109 10 6 0.000000042 -0.000000007 0.000000071 11 6 0.000000120 -0.000000204 -0.000000726 12 6 0.000000064 -0.000000634 0.000000547 13 6 0.000000043 0.000000128 0.000000052 14 6 0.000000060 0.000000462 -0.000001255 15 6 0.000000063 -0.000000446 -0.000000792 16 6 0.000000048 -0.000000471 -0.000000031 17 6 -0.000000183 0.000000780 0.000000091 18 6 0.000000165 -0.000000371 -0.000000663 19 6 0.000000004 -0.000000354 -0.000000183 20 6 -0.000000123 0.000000874 0.000000182 21 6 -0.000000142 -0.000000681 0.000001760 22 6 0.000000270 -0.000001237 -0.000000906 23 6 -0.000000021 0.000000285 0.000000060 24 6 0.000000020 -0.000000096 -0.000000592 25 6 -0.000000306 0.000000077 0.000002452 26 6 0.000000111 -0.000000441 -0.000000695 27 6 -0.000000033 0.000000614 -0.000000280 28 6 0.000000085 -0.000000024 -0.000000593 29 6 -0.000000119 0.000000965 -0.000000188 30 6 -0.000000054 0.000000652 -0.000000336 31 6 -0.000000178 0.000000993 -0.000000129 32 1 0.000000175 -0.000000652 -0.000000923 33 1 0.000000063 -0.000000634 0.000000638 34 1 0.000000118 -0.000001147 0.000000416 35 1 -0.000000028 0.000000907 -0.000001102 36 1 0.000000017 0.000000648 -0.000001282 37 1 0.000000130 0.000000298 -0.000001823 38 1 -0.000000171 0.000000725 0.000000814 39 1 -0.000000185 0.000001223 0.000000282 40 1 0.000000155 -0.000000823 -0.000000240 41 1 -0.000000223 0.000001405 0.000000287 42 1 0.000000066 -0.000001467 0.000001568 43 1 0.000000326 -0.000001612 -0.000000945 44 1 -0.000000297 0.000000444 0.000002718 45 1 0.000000215 -0.000000951 -0.000000889 46 1 -0.000000103 0.000000853 -0.000000227 47 1 0.000000095 -0.000000300 -0.000000664 48 1 -0.000000212 0.000001511 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000000739 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 0.000000049 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= -5.00D-11 DEPred=-1.75D-12 R= 2.86D+01 Trust test= 2.86D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.05804275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21046 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.406070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756102 2.566251 2 9 0 -3.543384 -1.064362 1.751928 3 9 0 -7.013223 -1.084934 -1.384334 4 8 0 -0.862904 0.247599 -1.285236 5 7 0 -2.102845 2.038665 0.692632 6 7 0 1.537945 -1.033570 0.245859 7 7 0 -1.813304 2.731630 -0.432864 8 7 0 -3.461660 3.752055 0.709141 9 7 0 8.616631 1.011385 -1.643853 10 6 0 -1.550177 -0.226192 -0.152436 11 6 0 -0.892481 -1.580439 0.255432 12 6 0 -1.404822 0.801796 0.992780 13 6 0 -3.031913 -0.458057 -0.478801 14 6 0 -0.804417 -2.536409 -0.938020 15 6 0 0.471519 -1.408364 0.874410 16 6 0 -3.957970 -0.864460 0.476867 17 6 0 -3.518057 -0.274836 -1.772117 18 6 0 2.642581 -0.990304 1.071784 19 6 0 -5.295659 -1.082325 0.208415 20 6 0 -4.853720 -0.481089 -2.094466 21 6 0 -3.089138 2.662007 1.353782 22 6 0 2.397835 -1.348138 2.366187 23 6 0 -5.720266 -0.881206 -1.093533 24 6 0 3.937124 -0.570126 0.504538 25 6 0 -2.655596 3.746356 -0.377880 26 6 0 5.120656 -0.636170 1.247387 27 6 0 3.989593 -0.091603 -0.808303 28 6 0 6.324524 -0.230044 0.700050 29 6 0 5.189444 0.316163 -1.365561 30 6 0 6.364487 0.249942 -0.612527 31 6 0 7.610691 0.671286 -1.184015 32 1 0 -1.541920 -2.019595 1.017011 33 1 0 -0.345634 1.026692 1.126229 34 1 0 -1.811751 0.414551 1.925206 35 1 0 -0.142173 -2.124450 -1.698786 36 1 0 -1.790178 -2.697953 -1.378313 37 1 0 -0.409429 -3.502349 -0.615976 38 1 0 -1.040485 1.204222 -1.362703 39 1 0 -2.815917 0.030264 -2.537553 40 1 0 -5.977907 -1.396702 0.987582 41 1 0 -5.224076 -0.337073 -3.102013 42 1 0 -3.493205 2.294092 2.286059 43 1 0 3.083719 -1.389039 3.198398 44 1 0 -2.683368 4.505139 -1.146705 45 1 0 5.108733 -1.015434 2.262797 46 1 0 3.073000 -0.043912 -1.382744 47 1 0 7.237109 -0.285455 1.282092 48 1 0 5.221882 0.687668 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416288 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628556 4.258001 6.293797 0.000000 5 N 5.099231 3.581346 6.179197 2.942334 0.000000 6 N 2.557395 5.299915 8.705323 3.122455 4.784724 7 N 5.971808 4.709145 6.520016 2.792885 1.353061 8 N 7.173347 4.928688 6.355525 4.797112 2.186860 9 N 9.348714 12.794765 15.771945 9.517014 11.019148 10 C 3.870994 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087575 6.355930 2.390869 3.841099 12 C 3.691372 2.938077 6.376878 2.406276 1.451609 13 C 5.019705 2.367564 4.130835 2.419274 2.910162 14 C 3.908872 4.111530 6.391812 2.806186 5.027548 15 C 1.748212 4.124053 7.824825 3.031001 4.306089 16 C 5.219911 1.355589 3.584306 3.731101 3.451982 17 C 6.257886 3.611494 3.608715 2.749514 3.664710 18 C 2.536379 6.223684 9.963736 4.401861 5.642471 19 C 6.516372 2.335213 2.342410 4.863024 4.491003 20 C 7.393017 4.105110 2.352099 4.136720 4.656650 21 C 5.972027 3.775008 6.077440 4.213063 1.341063 22 C 1.717332 5.979625 10.134283 5.148950 5.875997 23 C 7.477734 3.587340 1.340824 4.990482 4.980137 24 C 3.983455 7.599885 11.123982 5.187701 6.581975 25 C 7.105392 5.335472 6.583557 4.034642 2.089913 26 C 4.708384 8.689275 12.424104 6.557303 7.722788 27 C 4.970610 8.015409 11.062571 4.887663 6.626360 28 C 6.081072 9.958822 13.526677 7.471855 8.727407 29 C 6.287752 9.374800 12.282854 6.053270 7.770499 30 C 6.763471 10.270538 13.466280 7.258631 8.752067 31 C 8.193882 11.663860 14.730353 8.484785 9.987207 32 H 2.772094 2.336329 6.047744 3.301753 4.109664 33 H 3.316610 3.871642 7.430924 2.586448 2.073617 34 H 3.412155 2.283804 6.344826 3.351882 2.059544 35 H 4.371208 4.959783 6.956350 2.513383 5.186004 36 H 4.780909 3.942177 5.466449 3.089463 5.179009 37 H 3.808025 4.623032 7.074204 3.836099 5.939945 38 H 5.232245 4.594769 6.396429 0.976045 2.459534 39 H 6.472756 4.486319 4.493435 2.330191 3.869915 40 H 6.911912 2.573242 2.606734 5.833753 5.186988 41 H 8.350652 5.187911 2.590514 4.760498 5.457614 42 H 5.866602 3.401033 6.105745 4.884747 2.130106 43 H 2.453443 6.790890 11.092437 6.193334 6.702870 44 H 8.044892 6.337274 7.074816 4.632486 3.131079 45 H 4.439777 8.667324 12.658918 7.060045 7.987477 46 H 4.895008 7.392159 10.139804 3.947889 5.952619 47 H 6.782490 10.818802 14.519675 8.513844 9.642808 48 H 7.109292 9.848836 12.403138 6.198711 8.058421 6 7 8 9 10 6 N 0.000000 7 N 5.086085 0.000000 8 N 6.936346 2.250005 0.000000 9 N 7.606619 10.639984 12.606861 0.000000 10 C 3.216675 2.982714 4.496947 10.349874 0.000000 11 C 2.491210 4.462690 5.936500 10.037333 1.559778 12 C 3.547723 2.433840 3.607639 10.364617 1.545770 13 C 4.662612 3.414853 4.395559 11.798524 1.534867 14 C 3.024360 5.387510 7.022739 10.091639 2.551549 15 C 1.293372 4.906009 6.490542 8.862262 2.557185 16 C 5.503366 4.284748 4.648924 12.889408 2.569217 17 C 5.496459 3.706564 4.730293 12.203338 2.549174 18 C 1.379944 5.997639 7.738427 6.860810 4.434163 19 C 6.833880 5.204257 5.194758 14.190360 3.858991 20 C 6.829037 4.725105 5.264746 13.560269 3.840554 21 C 6.024507 2.196522 1.320053 12.195712 3.602608 22 C 2.309579 6.497144 7.943013 7.766672 4.815498 23 C 7.382331 5.362221 5.460590 14.471744 4.324853 24 C 2.457185 6.696845 8.571180 5.386515 5.537182 25 C 6.389252 1.319905 1.353287 11.668156 4.129638 26 C 3.741230 7.889557 9.654137 4.826546 6.828440 27 C 2.830042 6.464148 8.520418 4.829514 5.580083 28 C 4.874759 8.733799 10.565348 3.505536 7.920710 29 C 4.213300 7.466116 9.536842 3.508046 6.869375 30 C 5.067518 8.547942 10.514978 2.591444 7.942310 31 C 6.467559 9.675790 11.647838 1.157166 9.262350 32 H 3.324528 4.974930 6.090332 10.929922 2.141021 33 H 2.927046 2.737086 4.160671 9.380607 2.157689 34 H 4.017178 3.305957 3.916625 11.038366 2.189878 35 H 2.791856 5.289305 7.165921 9.303393 2.824369 36 H 4.060112 5.511332 6.982402 11.051307 2.769473 37 H 3.260352 6.392721 7.981130 10.143968 3.499912 38 H 3.774054 1.948031 4.079961 9.663132 1.941808 39 H 5.275911 3.568238 4.980937 11.509320 2.712314 40 H 7.561088 6.033631 5.737484 15.024109 4.719590 41 H 7.577486 5.307981 5.861057 13.982480 4.712732 42 H 6.367748 3.225841 2.147865 12.796002 4.009170 43 H 3.351606 7.358451 8.687303 7.734503 5.835520 44 H 7.101832 2.100456 2.148729 11.838220 4.965700 45 H 4.101084 8.319956 9.929473 5.628078 7.127225 46 H 2.447073 5.699286 7.841372 5.649219 4.787551 47 H 5.840713 9.692979 11.449603 3.485115 8.903807 48 H 4.842160 7.581280 9.713781 3.489397 7.188370 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901633 3.874054 2.487046 0.000000 16 C 3.155769 3.092109 1.391419 3.839559 4.480428 17 C 3.564997 3.642740 1.393762 3.629638 4.919929 18 C 3.675780 4.427115 5.906563 4.279199 2.219740 19 C 4.431512 4.393603 2.446737 4.857976 5.814653 20 C 4.735188 4.803309 2.435136 4.685997 6.167028 21 C 4.902043 2.535276 3.618899 6.123384 5.429180 22 C 3.916048 4.579156 6.194220 4.752282 2.437154 23 C 5.061239 5.080182 2.790017 5.189360 6.518350 24 C 4.940433 5.536872 7.038962 5.331927 3.584672 25 C 5.646628 3.480456 4.222427 6.573717 6.157777 26 C 6.167125 6.686886 8.335216 6.594952 4.727565 27 C 5.213714 5.756890 7.038779 5.382976 4.116094 28 C 7.355706 7.803408 9.433164 7.669705 5.972981 29 C 6.573776 7.020112 8.305207 6.651791 5.500026 30 C 7.534403 7.952592 9.423984 7.698238 6.299844 31 C 8.913260 9.275503 10.725566 9.009098 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802581 1.090993 3.463624 4.143342 2.580823 34 H 2.759200 1.088562 2.833635 4.233314 3.104917 35 H 2.162840 4.171538 3.551877 1.089514 2.740572 36 H 2.173435 4.244859 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717001 38 H 3.224066 2.417228 2.740482 3.772055 3.757184 39 H 3.754295 3.879394 2.126869 3.632140 4.951603 40 H 5.141143 5.074103 3.422019 5.636654 6.450429 41 H 5.619707 5.714110 3.420740 5.390114 7.028471 42 H 5.089125 2.874171 3.928303 6.399844 5.605351 43 H 4.950541 5.459992 7.196490 5.791719 3.496410 44 H 6.496731 4.463947 5.020049 7.290912 7.000552 45 H 6.353213 6.880528 8.607969 6.893760 4.856518 46 H 4.557365 5.138991 6.185352 4.630840 3.704616 47 H 8.295858 8.714861 10.420333 8.640707 6.870251 48 H 7.035100 7.438019 8.547802 6.985683 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822986 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153464 2.420755 0.000000 21 C 3.736284 4.310483 6.802317 4.494510 4.988308 22 C 6.648287 7.298994 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900627 7.800646 1.474503 9.251720 9.167426 25 C 4.866867 4.342547 7.253149 5.534422 5.064554 26 C 9.114124 9.158347 2.509402 10.477506 10.520466 27 C 8.087813 7.571481 2.481296 9.393144 8.944837 28 C 10.304463 10.148399 3.777946 11.661763 11.524993 29 C 9.405509 8.736998 3.759523 10.694417 10.101092 30 C 10.439434 9.964172 4.269390 11.764688 11.339256 31 C 11.787746 11.184366 5.703650 13.099156 12.550635 32 H 2.731921 3.837778 4.309581 3.952576 4.797532 33 H 4.128813 4.489838 3.605644 5.458304 5.741874 34 H 2.887873 4.130003 4.747949 4.162406 5.119913 35 H 4.569611 3.850071 4.088667 5.593019 5.005585 36 H 3.391565 3.002024 5.344941 4.173291 3.848721 37 H 4.554658 4.627858 4.298101 5.514651 5.573658 38 H 4.021838 2.914377 4.930279 5.079687 4.232790 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669554 4.802999 7.064672 4.354955 5.361121 43 H 7.567516 8.338520 2.208185 8.902137 9.583409 44 H 5.752668 4.892443 7.967893 6.315074 5.520067 45 H 9.242155 9.552514 2.738804 10.605486 10.886769 46 H 7.318879 6.606585 2.665638 8.581639 7.970606 47 H 11.238924 11.180425 4.653034 12.603891 12.554982 48 H 9.739575 8.813994 4.626657 10.975815 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871179 0.000000 23 C 5.046438 8.836925 0.000000 24 C 7.780506 2.537805 9.793660 0.000000 25 C 2.088642 7.682509 5.596310 7.929353 0.000000 26 C 8.848164 3.028592 11.093491 1.398905 9.072934 27 C 7.897178 3.766957 9.746086 1.398316 7.685944 28 C 9.869567 4.409652 12.194995 2.419412 9.880093 29 C 9.024009 4.948629 10.978591 2.418901 8.618956 30 C 9.952661 5.211615 12.147103 2.795073 9.676873 31 C 11.175408 6.622377 13.421357 4.229350 10.747212 32 H 4.942135 4.218151 4.817562 5.690652 6.035908 33 H 3.202008 3.834571 6.119974 4.612846 3.872318 34 H 2.647508 4.584991 5.105708 6.003120 4.137294 35 H 6.396323 4.855750 5.746922 4.889910 6.521385 36 H 6.154739 5.777780 4.339039 6.393338 6.578673 37 H 7.004290 4.627597 5.941670 5.361530 7.592475 38 H 3.701542 5.678134 5.130479 5.604596 3.168739 39 H 4.705657 7.289023 3.369156 7.430905 4.301073 40 H 4.995218 8.488578 2.159433 9.961145 6.273219 41 H 5.779840 9.434882 2.139224 9.848305 5.540071 42 H 1.080634 6.926515 5.144313 8.160107 3.147575 43 H 7.610371 1.079206 9.807585 2.942075 8.491277 44 H 3.132766 8.509987 6.183711 8.503872 1.080562 45 H 9.030779 2.733194 11.337997 2.159269 9.483281 46 H 7.265158 4.026331 8.837772 2.141366 6.942096 47 H 10.738904 5.071798 13.186815 3.402283 10.810950 48 H 9.323992 5.888747 11.129037 3.401798 8.685156 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808587 6.135679 8.073654 7.512901 8.385551 33 H 5.714903 4.877212 6.800883 6.111543 6.975123 34 H 7.044268 6.433028 8.253210 7.736637 8.562596 35 H 6.212268 4.690087 7.152716 5.873139 7.011014 36 H 7.674952 6.365825 8.732614 7.602643 8.704888 37 H 6.501457 5.569702 7.601712 6.818379 7.743748 38 H 6.939688 5.223811 7.781736 6.292906 7.503800 39 H 8.818111 7.022828 9.700385 8.095746 9.382632 40 H 11.127623 10.211735 12.360969 11.540403 12.554141 41 H 11.225873 9.498056 12.158836 10.577494 11.867473 42 H 9.157722 8.441497 10.260335 9.624704 10.476375 43 H 2.919309 4.307854 4.252978 5.307685 5.288936 44 H 9.647151 8.110053 10.342851 8.920571 10.012778 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292566 3.274583 0.000000 34 H 9.925501 2.612029 1.778364 0.000000 35 H 8.257604 3.057097 4.236956 4.729411 0.000000 36 H 9.988286 2.501875 4.715127 4.538875 1.774128 37 H 9.058930 2.479464 4.852995 4.875061 1.772712 38 H 8.669417 4.038251 2.590197 3.468253 3.464098 39 H 10.533619 4.296500 4.529731 4.590450 3.534859 40 H 13.915545 4.479603 6.133070 4.638602 6.465445 41 H 13.016403 5.775424 6.598264 6.122241 5.566822 42 H 11.746123 4.901621 3.585904 2.547582 6.828756 43 H 6.629024 5.152920 4.678686 5.370250 5.910128 44 H 10.984875 6.968265 4.767685 5.189341 7.121370 45 H 4.580975 6.840431 5.933985 7.074738 6.670537 46 H 4.598004 5.564138 4.373579 5.917221 3.842637 47 H 2.671442 8.952590 7.697013 9.098652 8.168313 48 H 2.673004 8.039924 6.590063 8.252864 6.095051 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136741 4.686469 2.431174 0.000000 40 H 4.982749 6.165476 6.055310 4.945804 0.000000 41 H 4.509607 6.275363 4.785732 2.500557 4.291370 42 H 6.422495 7.178454 4.529582 5.371300 4.634840 43 H 6.812813 5.587273 6.673658 8.349925 9.327424 44 H 7.261953 8.341003 3.693477 4.687913 7.088080 45 H 7.980196 6.702402 7.475560 9.323996 11.166249 46 H 5.540258 4.967498 4.298720 6.001535 9.453433 47 H 9.715442 8.510030 8.816612 10.758842 13.264926 48 H 7.851204 7.238185 6.365978 8.066113 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241015 0.000000 43 H 10.479565 7.593006 0.000000 44 H 5.807361 4.162743 9.320973 0.000000 45 H 11.662260 9.216660 2.261771 10.139934 0.000000 46 H 8.478402 7.876637 4.774552 7.340664 4.286962 47 H 13.210003 11.081590 4.705398 11.281166 2.454514 48 H 10.520679 10.016796 6.327698 8.865395 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628849 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8433847380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2462 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3475 2661. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000220 -0.000001333 -0.000001026 2 9 0.000000211 -0.000001163 -0.000000293 3 9 -0.000000168 0.000000362 -0.000000030 4 8 0.000000030 0.000000662 0.000000143 5 7 -0.000000130 -0.000000302 0.000001408 6 7 0.000000031 -0.000000009 -0.000000607 7 7 -0.000000311 0.000000051 0.000001801 8 7 -0.000000107 -0.000000334 0.000002462 9 7 -0.000000205 0.000001264 -0.000000035 10 6 -0.000000062 -0.000000079 0.000000160 11 6 0.000000054 -0.000000143 -0.000000789 12 6 0.000000033 -0.000000594 0.000000626 13 6 -0.000000175 0.000000020 -0.000000038 14 6 0.000000032 0.000000425 -0.000001312 15 6 0.000000294 -0.000000507 -0.000000637 16 6 0.000000221 -0.000000460 -0.000000158 17 6 -0.000000087 0.000000791 0.000000257 18 6 0.000000047 -0.000000579 -0.000000749 19 6 0.000000041 -0.000000431 -0.000000114 20 6 -0.000000188 0.000000921 0.000000140 21 6 0.000000182 -0.000001356 0.000001628 22 6 0.000000251 -0.000001102 -0.000000787 23 6 0.000000095 0.000000336 0.000000075 24 6 0.000000138 -0.000000065 -0.000000517 25 6 -0.000000173 0.000000041 0.000002148 26 6 0.000000204 -0.000000365 -0.000000702 27 6 -0.000000108 0.000000653 -0.000000452 28 6 -0.000000056 -0.000000124 -0.000000569 29 6 -0.000000073 0.000000999 -0.000000117 30 6 0.000000038 0.000000644 -0.000000320 31 6 -0.000000222 0.000001041 -0.000000212 32 1 0.000000203 -0.000000609 -0.000000920 33 1 -0.000000028 -0.000000634 0.000000630 34 1 0.000000117 -0.000001164 0.000000437 35 1 -0.000000042 0.000000923 -0.000001071 36 1 0.000000023 0.000000668 -0.000001261 37 1 0.000000102 0.000000326 -0.000001818 38 1 -0.000000144 0.000000683 0.000000753 39 1 -0.000000204 0.000001234 0.000000319 40 1 0.000000153 -0.000000874 -0.000000212 41 1 -0.000000244 0.000001423 0.000000257 42 1 0.000000027 -0.000001308 0.000001572 43 1 0.000000323 -0.000001575 -0.000000965 44 1 -0.000000349 0.000000552 0.000002681 45 1 0.000000233 -0.000001016 -0.000000911 46 1 -0.000000097 0.000000931 -0.000000208 47 1 0.000000132 -0.000000390 -0.000000648 48 1 -0.000000263 0.000001569 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000744 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 0.000000060 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= 3.18D-11 DEPred=-3.41D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.42889895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Quartic linear search produced a step of -0.77828. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55692 -0.00000 -0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 0.00000 -0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55984 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.840414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756056 2.566268 2 9 0 -3.543388 -1.064380 1.751922 3 9 0 -7.013216 -1.084960 -1.384351 4 8 0 -0.862903 0.247602 -1.285228 5 7 0 -2.102859 2.038669 0.692629 6 7 0 1.537948 -1.033568 0.245864 7 7 0 -1.813319 2.731628 -0.432871 8 7 0 -3.461664 3.752068 0.709137 9 7 0 8.616639 1.011355 -1.643865 10 6 0 -1.550180 -0.226189 -0.152430 11 6 0 -0.892479 -1.580433 0.255443 12 6 0 -1.404837 0.801801 0.992784 13 6 0 -3.031913 -0.458063 -0.478802 14 6 0 -0.804411 -2.536405 -0.938006 15 6 0 0.471520 -1.408349 0.874420 16 6 0 -3.957970 -0.864475 0.476861 17 6 0 -3.518054 -0.274839 -1.772119 18 6 0 2.642583 -0.990290 1.071789 19 6 0 -5.295657 -1.082348 0.208404 20 6 0 -4.853715 -0.481099 -2.094473 21 6 0 -3.089146 2.662019 1.353781 22 6 0 2.397834 -1.348097 2.366199 23 6 0 -5.720261 -0.881225 -1.093545 24 6 0 3.937127 -0.570123 0.504537 25 6 0 -2.655605 3.746360 -0.377887 26 6 0 5.120669 -0.636224 1.247366 27 6 0 3.989587 -0.091553 -0.808287 28 6 0 6.324538 -0.230107 0.700026 29 6 0 5.189440 0.316205 -1.365548 30 6 0 6.364492 0.249928 -0.612534 31 6 0 7.610698 0.671263 -1.184025 32 1 0 -1.541915 -2.019589 1.017024 33 1 0 -0.345650 1.026699 1.126243 34 1 0 -1.811773 0.414557 1.925207 35 1 0 -0.142168 -2.124447 -1.698773 36 1 0 -1.790172 -2.697955 -1.378299 37 1 0 -0.409420 -3.502344 -0.615959 38 1 0 -1.040490 1.204223 -1.362700 39 1 0 -2.815912 0.030267 -2.537551 40 1 0 -5.977905 -1.396732 0.987567 41 1 0 -5.224068 -0.337082 -3.102021 42 1 0 -3.493211 2.294112 2.286061 43 1 0 3.083717 -1.388978 3.198412 44 1 0 -2.683376 4.505139 -1.146715 45 1 0 5.108752 -1.015532 2.262760 46 1 0 3.072986 -0.043819 -1.382713 47 1 0 7.237131 -0.285564 1.282051 48 1 0 5.221871 0.687748 -2.383269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416284 0.000000 3 F 8.729062 4.677215 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099215 3.581360 6.179200 2.942334 0.000000 6 N 2.557395 5.299918 8.705323 3.122454 4.784738 7 N 5.971790 4.709154 6.520015 2.792881 1.353061 8 N 7.173329 4.928717 6.355554 4.797117 2.186860 9 N 9.348712 12.794776 15.771945 9.517019 11.019175 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087568 6.355930 2.390868 3.841100 12 C 3.691357 2.938081 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419274 2.910165 14 C 3.908880 4.111517 6.391806 2.806187 5.027549 15 C 1.748212 4.124053 7.824826 3.030996 4.306090 16 C 5.219910 1.355589 3.584306 3.731101 3.451991 17 C 6.257885 3.611494 3.608715 2.749515 3.664707 18 C 2.536378 6.223689 9.963737 4.401856 5.642480 19 C 6.516373 2.335213 2.342410 4.863025 4.491011 20 C 7.393018 4.105111 2.352099 4.136721 4.656648 21 C 5.972011 3.775037 6.077462 4.213068 1.341063 22 C 1.717333 5.979628 10.134285 5.148940 5.875991 23 C 7.477735 3.587340 1.340824 4.990483 4.980140 24 C 3.983455 7.599892 11.123982 5.187699 6.581992 25 C 7.105373 5.335491 6.583570 4.034644 2.089913 26 C 4.708383 8.689290 12.424108 6.557309 7.722833 27 C 4.970609 8.015409 11.062567 4.887654 6.626349 28 C 6.081072 9.958838 13.526680 7.471863 8.727452 29 C 6.287751 9.374802 12.282851 6.053264 7.770496 30 C 6.763470 10.270548 13.466281 7.258634 8.752091 31 C 8.193880 11.663870 14.730353 8.484789 9.987233 32 H 2.772096 2.336320 6.047749 3.301753 4.109665 33 H 3.316585 3.871642 7.430923 2.586451 2.073617 34 H 3.412148 2.283806 6.344820 3.351883 2.059544 35 H 4.371214 4.959772 6.956342 2.513383 5.186005 36 H 4.780917 3.942159 5.466441 3.089466 5.179008 37 H 3.808040 4.623017 7.074199 3.836100 5.939946 38 H 5.232232 4.594772 6.396428 0.976045 2.459534 39 H 6.472754 4.486319 4.493435 2.330192 3.869908 40 H 6.911913 2.573242 2.606734 5.833754 5.186998 41 H 8.350653 5.187911 2.590514 4.760500 5.457610 42 H 5.866589 3.401072 6.105775 4.884755 2.130107 43 H 2.453444 6.790892 11.092439 6.193321 6.702857 44 H 8.044872 6.337291 7.074828 4.632486 3.131080 45 H 4.439776 8.667344 12.658923 7.060055 7.987539 46 H 4.895007 7.392151 10.139796 3.947867 5.952578 47 H 6.782489 10.818822 14.519681 8.513856 9.642868 48 H 7.109290 9.848833 12.403132 6.198701 8.058400 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606619 10.640013 12.606884 0.000000 10 C 3.216680 2.982712 4.496955 10.349884 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547739 2.433841 3.607640 10.364643 1.545770 13 C 4.662614 3.414851 4.395576 11.798530 1.534867 14 C 3.024353 5.387507 7.022747 10.091631 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503369 4.284752 4.648951 12.889415 2.569216 17 C 5.496460 3.706555 4.730306 12.203340 2.549174 18 C 1.379944 5.997644 7.738430 6.860809 4.434165 19 C 6.833882 5.204260 5.194790 14.190366 3.858991 20 C 6.829037 4.725097 5.264764 13.560269 3.840554 21 C 6.024521 2.196521 1.320053 12.195737 3.602616 22 C 2.309579 6.497135 7.943001 7.766670 4.815494 23 C 7.382332 5.362219 5.460617 14.471745 4.324852 24 C 2.457184 6.696859 8.571190 5.386514 5.537187 25 C 6.389261 1.319905 1.353287 11.668181 4.129642 26 C 3.741226 7.889601 9.654182 4.826546 6.828453 27 C 2.830046 6.464132 8.520395 4.829514 5.580080 28 C 4.874757 8.733845 10.565393 3.505536 7.920724 29 C 4.213303 7.466109 9.536827 3.508046 6.869375 30 C 5.067518 8.547966 10.514996 2.591444 7.942318 31 C 6.467559 9.675817 11.647859 1.157166 9.262358 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927065 2.737091 4.160667 9.380638 2.157690 34 H 4.017199 3.305957 3.916624 11.038398 2.189878 35 H 2.791849 5.289302 7.165927 9.303385 2.824368 36 H 4.060107 5.511328 6.982412 11.051299 2.769472 37 H 3.260343 6.392719 7.981138 10.143954 3.499911 38 H 3.774060 1.948028 4.079964 9.663146 1.941808 39 H 5.275912 3.568224 4.980942 11.509320 2.712315 40 H 7.561089 6.033637 5.737520 15.024115 4.719589 41 H 7.577486 5.307971 5.861071 13.982478 4.712732 42 H 6.367764 3.225841 2.147864 12.796025 4.009181 43 H 3.351606 7.358436 8.687281 7.734499 5.835514 44 H 7.101840 2.100456 2.148729 11.838245 4.965703 45 H 4.101077 8.320017 9.929540 5.628078 7.127241 46 H 2.447082 5.699236 7.841317 5.649219 4.787538 47 H 5.840709 9.693042 11.449669 3.485115 8.903825 48 H 4.842164 7.581253 9.713743 3.489397 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155766 3.092110 1.391419 3.839549 4.480428 17 C 3.565000 3.642737 1.393762 3.629640 4.919931 18 C 3.675779 4.427126 5.906564 4.279196 2.219739 19 C 4.431510 4.393603 2.446737 4.857966 5.814653 20 C 4.735191 4.803306 2.435136 4.685997 6.167029 21 C 4.902050 2.535277 3.618915 6.123392 5.429183 22 C 3.916048 4.579153 6.194219 4.752286 2.437154 23 C 5.061239 5.080180 2.790016 5.189354 6.518351 24 C 4.940432 5.536890 7.038965 5.331921 3.584671 25 C 5.646631 3.480457 4.222435 6.573720 6.157776 26 C 6.167121 6.686924 8.335225 6.594930 4.727562 27 C 5.213718 5.756888 7.038775 5.382987 4.116097 28 C 7.355703 7.803447 9.433174 7.669685 5.972979 29 C 6.573780 7.020116 8.305206 6.651798 5.500028 30 C 7.534403 7.952616 9.423989 7.698231 6.299844 31 C 8.913260 9.275528 10.725571 9.009090 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772056 3.757182 39 H 3.754300 3.879390 2.126869 3.632147 4.951604 40 H 5.141139 5.074104 3.422019 5.636642 6.450429 41 H 5.619711 5.714107 3.420740 5.390117 7.028473 42 H 5.089137 2.874171 3.928324 6.399856 5.605358 43 H 4.950541 5.459984 7.196488 5.791725 3.496410 44 H 6.496733 4.463948 5.020056 7.290914 7.000550 45 H 6.353204 6.880579 8.607982 6.893725 4.856512 46 H 4.557373 5.138966 6.185341 4.630870 3.704621 47 H 8.295852 8.714910 10.420347 8.640679 6.870247 48 H 7.035106 7.438011 8.547796 6.985701 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822985 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153464 2.420755 0.000000 21 C 3.736309 4.310493 6.802324 4.494537 4.988321 22 C 6.648288 7.298993 1.365074 7.994780 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800646 1.474503 9.251723 9.167425 25 C 4.866883 4.342550 7.253152 5.534440 5.064559 26 C 9.114135 9.158352 2.509402 10.477515 10.520469 27 C 8.087811 7.571475 2.481297 9.393141 8.944832 28 C 10.304475 10.148404 3.777946 11.661772 11.524997 29 C 9.405508 8.736995 3.759523 10.694416 10.101088 30 C 10.439440 9.964173 4.269390 11.764692 11.339256 31 C 11.787753 11.184367 5.703649 13.099161 12.550635 32 H 2.731919 3.837785 4.309580 3.952577 4.797539 33 H 4.128812 4.489838 3.605655 5.458303 5.741873 34 H 2.887870 4.129998 4.747969 4.162401 5.119906 35 H 4.569602 3.850069 4.088663 5.593008 5.005581 36 H 3.391551 3.002026 5.344938 4.173277 3.848721 37 H 4.554648 4.627861 4.298096 5.514641 5.573659 38 H 4.021839 2.914373 4.930279 5.079687 4.232787 39 H 3.345376 1.082579 6.622994 3.863588 2.147196 40 H 2.150408 3.863338 8.630476 1.082310 3.406047 41 H 3.832695 2.164024 8.929254 3.394033 1.083077 42 H 3.669588 4.803015 7.064681 4.354992 5.361142 43 H 7.567517 8.338517 2.208184 8.902140 9.583408 44 H 5.752682 4.892444 7.967894 6.315090 5.520071 45 H 9.242169 9.552520 2.738802 10.605497 10.886773 46 H 7.318869 6.606574 2.665639 8.581631 7.970596 47 H 11.238940 11.180433 4.653033 12.603903 12.554987 48 H 9.739570 8.813987 4.626657 10.975810 10.147267 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046459 8.836926 0.000000 24 C 7.780519 2.537805 9.793661 0.000000 25 C 2.088642 7.682497 5.596322 7.929364 0.000000 26 C 8.848209 3.028593 11.093496 1.398904 9.072978 27 C 7.897162 3.766954 9.746082 1.398316 7.685922 28 C 9.869612 4.409653 12.195000 2.419412 9.880139 29 C 9.024000 4.948626 10.978588 2.418901 8.618942 30 C 9.952681 5.211613 12.147104 2.795073 9.676893 31 C 11.175430 6.622375 13.421359 4.229350 10.747235 32 H 4.942143 4.218151 4.817566 5.690650 6.035912 33 H 3.202002 3.834561 6.119973 4.612867 3.872318 34 H 2.647508 4.584999 5.105702 6.003145 4.137294 35 H 6.396329 4.855752 5.746914 4.889903 6.521386 36 H 6.154748 5.777783 4.339031 6.393332 6.578677 37 H 7.004297 4.627604 5.941665 5.361521 7.592478 38 H 3.701545 5.678125 5.130477 5.604601 3.168740 39 H 4.705661 7.289020 3.369156 7.430903 4.301069 40 H 4.995248 8.488581 2.159434 9.961148 6.273240 41 H 5.779851 9.434881 2.139224 9.848303 5.540073 42 H 1.080634 6.926509 5.144342 8.160122 3.147575 43 H 7.610354 1.079206 9.807586 2.942073 8.491256 44 H 3.132766 8.509973 6.183722 8.503881 1.080562 45 H 9.030845 2.733198 11.338004 2.159268 9.483346 46 H 7.265111 4.026328 8.837764 2.141366 6.942038 47 H 10.738967 5.071799 13.186822 3.402283 10.811015 48 H 9.323964 5.888743 11.129030 3.401798 8.685119 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512903 8.385550 33 H 5.714948 4.877210 6.800929 6.111550 6.975151 34 H 7.044314 6.433034 8.253255 7.736648 8.562625 35 H 6.212245 4.690099 7.152695 5.873148 7.011006 36 H 7.674931 6.365835 8.732595 7.602651 8.704881 37 H 6.501423 5.569717 7.601680 6.818389 7.743736 38 H 6.939710 5.223800 7.781759 6.292901 7.503812 39 H 8.818114 7.022822 9.700388 8.095741 9.382632 40 H 11.127633 10.211733 12.360979 11.540403 12.554147 41 H 11.225874 9.498050 12.158837 10.577489 11.867471 42 H 9.157766 8.441484 10.260379 9.624697 10.476395 43 H 2.919313 4.307847 4.252979 5.307678 5.288932 44 H 9.647194 8.110028 10.342897 8.920554 10.012797 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292596 3.274576 0.000000 34 H 9.925532 2.612027 1.778364 0.000000 35 H 8.257596 3.057097 4.236961 4.729414 0.000000 36 H 9.988279 2.501876 4.715127 4.538871 1.774128 37 H 9.058917 2.479464 4.852995 4.875062 1.772712 38 H 8.669430 4.038252 2.590203 3.468254 3.464098 39 H 10.533618 4.296508 4.529730 4.590445 3.534862 40 H 13.915551 4.479601 6.133070 4.638598 6.465433 41 H 13.016401 5.775432 6.598263 6.122234 5.566821 42 H 11.746145 4.901635 3.585896 2.547582 6.828767 43 H 6.629019 5.152922 4.678669 5.370253 5.910133 44 H 10.984897 6.968269 4.767687 5.189341 7.121371 45 H 4.580976 6.840421 5.934044 7.074797 6.670502 46 H 4.598004 5.564146 4.373551 5.917205 3.842672 47 H 2.671442 8.952583 7.697070 9.098708 8.168284 48 H 2.673004 8.039929 6.590057 8.252863 6.095071 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136751 4.686476 2.431167 0.000000 40 H 4.982731 6.165462 6.055311 4.945805 0.000000 41 H 4.509611 6.275367 4.785728 2.500557 4.291370 42 H 6.422508 7.178467 4.529587 5.371309 4.634881 43 H 6.812819 5.587285 6.673644 8.349920 9.327428 44 H 7.261956 8.341005 3.693477 4.687907 7.088100 45 H 7.980163 6.702348 7.475590 9.324000 11.166261 46 H 5.540286 4.967540 4.298686 6.001522 9.453425 47 H 9.715415 8.509986 8.816643 10.758848 13.264939 48 H 7.851222 7.238210 6.365962 8.066105 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479564 7.592992 0.000000 44 H 5.807361 4.162743 9.320950 0.000000 45 H 11.662261 9.216726 2.261785 10.139999 0.000000 46 H 8.478393 7.876597 4.774544 7.340601 4.286961 47 H 13.210005 11.081652 4.705402 11.281233 2.454515 48 H 10.520672 10.016771 6.327689 8.865353 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427283052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-7096.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3561. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000315 -0.000001353 -0.000000976 2 9 0.000000196 -0.000001136 -0.000000317 3 9 -0.000000092 0.000000380 0.000000005 4 8 -0.000000146 0.000000745 0.000000261 5 7 -0.000000137 -0.000000358 0.000001308 6 7 -0.000000013 0.000000031 -0.000000659 7 7 -0.000000143 0.000000065 0.000001719 8 7 -0.000000271 -0.000000486 0.000002487 9 7 -0.000000176 0.000001299 -0.000000075 10 6 -0.000000041 0.000000013 -0.000000013 11 6 0.000000110 -0.000000217 -0.000000737 12 6 -0.000000054 -0.000000586 0.000000563 13 6 -0.000000100 0.000000089 0.000000097 14 6 0.000000063 0.000000441 -0.000001264 15 6 0.000000176 -0.000000475 -0.000000745 16 6 0.000000132 -0.000000439 -0.000000154 17 6 -0.000000071 0.000000768 0.000000269 18 6 0.000000046 -0.000000474 -0.000000731 19 6 0.000000148 -0.000000404 -0.000000062 20 6 -0.000000133 0.000000913 0.000000148 21 6 0.000000097 -0.000001086 0.000001791 22 6 0.000000267 -0.000001222 -0.000000778 23 6 -0.000000064 0.000000299 -0.000000019 24 6 0.000000139 -0.000000089 -0.000000528 25 6 -0.000000094 -0.000000012 0.000002173 26 6 0.000000156 -0.000000386 -0.000000643 27 6 -0.000000087 0.000000588 -0.000000349 28 6 0.000000068 -0.000000084 -0.000000600 29 6 -0.000000042 0.000001038 -0.000000202 30 6 -0.000000061 0.000000639 -0.000000322 31 6 -0.000000171 0.000001015 -0.000000167 32 1 0.000000157 -0.000000625 -0.000000935 33 1 0.000000014 -0.000000621 0.000000611 34 1 0.000000160 -0.000001167 0.000000442 35 1 -0.000000049 0.000000898 -0.000001079 36 1 0.000000038 0.000000650 -0.000001272 37 1 0.000000119 0.000000318 -0.000001820 38 1 -0.000000111 0.000000633 0.000000792 39 1 -0.000000231 0.000001235 0.000000299 40 1 0.000000126 -0.000000860 -0.000000245 41 1 -0.000000242 0.000001420 0.000000272 42 1 0.000000069 -0.000001406 0.000001539 43 1 0.000000321 -0.000001608 -0.000000956 44 1 -0.000000323 0.000000510 0.000002677 45 1 0.000000207 -0.000000970 -0.000000919 46 1 -0.000000139 0.000000887 -0.000000224 47 1 0.000000098 -0.000000336 -0.000000677 48 1 -0.000000229 0.000001523 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000034 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= -1.77D-11 DEPred=-1.84D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.74511629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 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0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D103 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D111 3.13059 -0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.126684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756069 2.566260 2 9 0 -3.543383 -1.064385 1.751921 3 9 0 -7.013218 -1.084962 -1.384345 4 8 0 -0.862906 0.247607 -1.285231 5 7 0 -2.102858 2.038670 0.692631 6 7 0 1.537947 -1.033563 0.245862 7 7 0 -1.813320 2.731630 -0.432868 8 7 0 -3.461662 3.752069 0.709146 9 7 0 8.616643 1.011348 -1.643862 10 6 0 -1.550180 -0.226187 -0.152433 11 6 0 -0.892479 -1.580431 0.255437 12 6 0 -1.404836 0.801801 0.992783 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804410 -2.536402 -0.938014 15 6 0 0.471520 -1.408349 0.874416 16 6 0 -3.957969 -0.864477 0.476861 17 6 0 -3.518058 -0.274833 -1.772118 18 6 0 2.642583 -0.990290 1.071787 19 6 0 -5.295656 -1.082351 0.208406 20 6 0 -4.853720 -0.481094 -2.094470 21 6 0 -3.089144 2.662019 1.353787 22 6 0 2.397834 -1.348108 2.366194 23 6 0 -5.720263 -0.881225 -1.093541 24 6 0 3.937127 -0.570122 0.504538 25 6 0 -2.655607 3.746361 -0.377881 26 6 0 5.120663 -0.636197 1.247377 27 6 0 3.989593 -0.091578 -0.808296 28 6 0 6.324533 -0.230081 0.700038 29 6 0 5.189447 0.316178 -1.365556 30 6 0 6.364494 0.249926 -0.612532 31 6 0 7.610701 0.671259 -1.184022 32 1 0 -1.541916 -2.019589 1.017016 33 1 0 -0.345649 1.026699 1.126239 34 1 0 -1.811769 0.414555 1.925206 35 1 0 -0.142168 -2.124442 -1.698780 36 1 0 -1.790171 -2.697951 -1.378307 37 1 0 -0.409419 -3.502340 -0.615969 38 1 0 -1.040491 1.204228 -1.362700 39 1 0 -2.815919 0.030277 -2.537551 40 1 0 -5.977902 -1.396740 0.987569 41 1 0 -5.224076 -0.337074 -3.102017 42 1 0 -3.493206 2.294109 2.286067 43 1 0 3.083717 -1.388998 3.198407 44 1 0 -2.683379 4.505142 -1.146708 45 1 0 5.108742 -1.015480 2.262780 46 1 0 3.072996 -0.043864 -1.382730 47 1 0 7.237123 -0.285517 1.282072 48 1 0 5.221883 0.687699 -2.383285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099220 3.581362 6.179202 2.942334 0.000000 6 N 2.557396 5.299913 8.705323 3.122456 4.784734 7 N 5.971796 4.709156 6.520017 2.792881 1.353061 8 N 7.173334 4.928720 6.355558 4.797117 2.186860 9 N 9.348713 12.794774 15.771951 9.517025 11.019179 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390869 3.841100 12 C 3.691362 2.938082 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910165 14 C 3.908877 4.111515 6.391806 2.806187 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306089 16 C 5.219907 1.355589 3.584306 3.731101 3.451993 17 C 6.257886 3.611493 3.608715 2.749516 3.664707 18 C 2.536378 6.223684 9.963736 4.401860 5.642479 19 C 6.516368 2.335213 2.342410 4.863025 4.491014 20 C 7.393017 4.105110 2.352099 4.136722 4.656649 21 C 5.972015 3.775040 6.077466 4.213067 1.341063 22 C 1.717333 5.979623 10.134283 5.148945 5.875994 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599888 11.123983 5.187703 6.581991 25 C 7.105379 5.335493 6.583573 4.034643 2.089913 26 C 4.708383 8.689281 12.424107 6.557310 7.722818 27 C 4.970610 8.015410 11.062573 4.887664 6.626365 28 C 6.081072 9.958830 13.526681 7.471864 8.727440 29 C 6.287752 9.374803 12.282857 6.053274 7.770510 30 C 6.763470 10.270544 13.466284 7.258639 8.752092 31 C 8.193881 11.663867 14.730358 8.484794 9.987235 32 H 2.772095 2.336315 6.047744 3.301753 4.109665 33 H 3.316593 3.871642 7.430924 2.586450 2.073617 34 H 3.412151 2.283808 6.344821 3.351883 2.059544 35 H 4.371212 4.959770 6.956344 2.513384 5.186005 36 H 4.780914 3.942159 5.466442 3.089465 5.179009 37 H 3.808034 4.623014 7.074198 3.836100 5.939946 38 H 5.232237 4.594773 6.396431 0.976045 2.459534 39 H 6.472757 4.486318 4.493435 2.330193 3.869906 40 H 6.911907 2.573242 2.606734 5.833754 5.187002 41 H 8.350653 5.187911 2.590514 4.760501 5.457610 42 H 5.866591 3.401076 6.105779 4.884754 2.130107 43 H 2.453444 6.790887 11.092437 6.193328 6.702864 44 H 8.044879 6.337293 7.074832 4.632485 3.131079 45 H 4.439776 8.667331 12.658920 7.060053 7.987514 46 H 4.895008 7.392156 10.139804 3.947884 5.952608 47 H 6.782489 10.818812 14.519680 8.513855 9.642849 48 H 7.109291 9.848838 12.403141 6.198714 8.058425 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640019 12.606889 0.000000 10 C 3.216679 2.982711 4.496954 10.349886 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547735 2.433840 3.607640 10.364644 1.545770 13 C 4.662614 3.414851 4.395576 11.798534 1.534867 14 C 3.024355 5.387507 7.022747 10.091630 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503366 4.284753 4.648954 12.889416 2.569216 17 C 5.496463 3.706554 4.730305 12.203347 2.549174 18 C 1.379944 5.997645 7.738429 6.860809 4.434166 19 C 6.833880 5.204262 5.194794 14.190368 3.858991 20 C 6.829039 4.725097 5.264764 13.560276 3.840554 21 C 6.024516 2.196521 1.320053 12.195739 3.602616 22 C 2.309579 6.497140 7.943004 7.766671 4.815497 23 C 7.382332 5.362221 5.460620 14.471750 4.324852 24 C 2.457185 6.696861 8.571189 5.386514 5.537188 25 C 6.389258 1.319905 1.353287 11.668188 4.129641 26 C 3.741228 7.889589 9.654164 4.826546 6.828450 27 C 2.830045 6.464152 8.520415 4.829514 5.580087 28 C 4.874758 8.733835 10.565379 3.505536 7.920722 29 C 4.213302 7.466128 9.536845 3.508046 6.869381 30 C 5.067518 8.547970 10.514998 2.591444 7.942320 31 C 6.467559 9.675822 11.647862 1.157166 9.262361 32 H 3.324528 4.974927 6.090340 10.929921 2.141021 33 H 2.927059 2.737090 4.160667 9.380638 2.157689 34 H 4.017193 3.305957 3.916625 11.038396 2.189878 35 H 2.791851 5.289302 7.165928 9.303384 2.824369 36 H 4.060109 5.511328 6.982413 11.051298 2.769472 37 H 3.260345 6.392718 7.981138 10.143951 3.499911 38 H 3.774059 1.948027 4.079964 9.663151 1.941808 39 H 5.275916 3.568221 4.980939 11.509329 2.712315 40 H 7.561086 6.033641 5.737526 15.024116 4.719589 41 H 7.577489 5.307970 5.861070 13.982487 4.712732 42 H 6.367758 3.225841 2.147864 12.796025 4.009180 43 H 3.351606 7.358445 8.687289 7.734500 5.835518 44 H 7.101837 2.100456 2.148729 11.838254 4.965702 45 H 4.101081 8.319994 9.929508 5.628078 7.127235 46 H 2.447078 5.699272 7.841353 5.649219 4.787550 47 H 5.840711 9.693024 11.449644 3.485115 8.903820 48 H 4.842162 7.581284 9.713776 3.489397 7.188374 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839549 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427124 5.906565 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857965 5.814650 20 C 4.735190 4.803306 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618916 6.123392 5.429182 22 C 3.916048 4.579155 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189355 6.518350 24 C 4.940433 5.536888 7.038967 5.331922 3.584672 25 C 5.646630 3.480457 4.222435 6.573719 6.157776 26 C 6.167123 6.686912 8.335223 6.594938 4.727563 27 C 5.213717 5.756898 7.038781 5.382979 4.116096 28 C 7.355704 7.803437 9.433173 7.669691 5.972980 29 C 6.573779 7.020125 8.305212 6.651791 5.500027 30 C 7.534404 7.952615 9.423992 7.698230 6.299844 31 C 8.913261 9.275528 10.725574 9.009090 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772056 3.757183 39 H 3.754301 3.879389 2.126869 3.632151 4.951607 40 H 5.141137 5.074105 3.422019 5.636641 6.450425 41 H 5.619712 5.714107 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928324 6.399856 5.605355 43 H 4.950541 5.459989 7.196489 5.791722 3.496410 44 H 6.496732 4.463948 5.020055 7.290913 7.000550 45 H 6.353208 6.880559 8.607977 6.893740 4.856514 46 H 4.557370 5.138988 6.185352 4.630853 3.704619 47 H 8.295855 8.714895 10.420344 8.640689 6.870249 48 H 7.035104 7.438028 8.547806 6.985688 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736312 4.310493 6.802321 4.494541 4.988322 22 C 6.648286 7.298995 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800650 1.474503 9.251722 9.167429 25 C 4.866885 4.342548 7.253152 5.534443 5.064559 26 C 9.114130 9.158354 2.509402 10.477510 10.520471 27 C 8.087815 7.571484 2.481297 9.393145 8.944839 28 C 10.304471 10.148407 3.777946 11.661769 11.525000 29 C 9.405512 8.737003 3.759524 10.694420 10.101096 30 C 10.439440 9.964178 4.269390 11.764693 11.339261 31 C 11.787754 11.184374 5.703649 13.099162 12.550641 32 H 2.731915 3.837783 4.309580 3.952572 4.797536 33 H 4.128813 4.489837 3.605654 5.458304 5.741873 34 H 2.887871 4.129998 4.747964 4.162403 5.119906 35 H 4.569602 3.850074 4.088664 5.593009 5.005585 36 H 3.391552 3.002029 5.344939 4.173277 3.848723 37 H 4.554646 4.627863 4.298096 5.514639 5.573661 38 H 4.021841 2.914375 4.930281 5.079690 4.232790 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669591 4.803015 7.064677 4.354996 5.361143 43 H 7.567514 8.338520 2.208185 8.902136 9.583409 44 H 5.752684 4.892442 7.967896 6.315094 5.520070 45 H 9.242161 9.552520 2.738803 10.605490 10.886773 46 H 7.318877 6.606585 2.665639 8.581638 7.970607 47 H 11.238934 11.180434 4.653034 12.603898 12.554989 48 H 9.739577 8.813998 4.626657 10.975817 10.147278 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046462 8.836925 0.000000 24 C 7.780517 2.537805 9.793663 0.000000 25 C 2.088642 7.682501 5.596324 7.929365 0.000000 26 C 8.848191 3.028592 11.093495 1.398905 9.072963 27 C 7.897178 3.766956 9.746087 1.398316 7.685943 28 C 9.869597 4.409652 12.195000 2.419412 9.880127 29 C 9.024015 4.948628 10.978594 2.418901 8.618963 30 C 9.952682 5.211614 12.147108 2.795073 9.676897 31 C 11.175432 6.622376 13.421363 4.229350 10.747241 32 H 4.942143 4.218151 4.817562 5.690651 6.035911 33 H 3.202001 3.834566 6.119974 4.612865 3.872318 34 H 2.647508 4.584998 5.105703 6.003141 4.137294 35 H 6.396330 4.855751 5.746917 4.889904 6.521386 36 H 6.154749 5.777781 4.339033 6.393333 6.578677 37 H 7.004297 4.627600 5.941665 5.361521 7.592478 38 H 3.701545 5.678130 5.130480 5.604604 3.168739 39 H 4.705659 7.289025 3.369156 7.430910 4.301065 40 H 4.995254 8.488576 2.159433 9.961146 6.273244 41 H 5.779851 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926508 5.144345 8.160118 3.147575 43 H 7.610360 1.079206 9.807585 2.942074 8.491265 44 H 3.132766 8.509979 6.183724 8.503883 1.080562 45 H 9.030814 2.733196 11.338001 2.159269 9.483319 46 H 7.265143 4.026330 8.837772 2.141366 6.942076 47 H 10.738943 5.071798 13.186821 3.402283 10.810993 48 H 9.323991 5.888745 11.129039 3.401798 8.685154 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135681 8.073651 7.512902 8.385550 33 H 5.714934 4.877222 6.800917 6.111560 6.975150 34 H 7.044299 6.433041 8.253242 7.736654 8.562622 35 H 6.212254 4.690090 7.152702 5.873140 7.011006 36 H 7.674938 6.365828 8.732601 7.602644 8.704881 37 H 6.501434 5.569704 7.601689 6.818377 7.743734 38 H 6.939704 5.223814 7.781755 6.292914 7.503816 39 H 8.818118 7.022832 9.700394 8.095752 9.382640 40 H 11.127627 10.211736 12.360974 11.540406 12.554146 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157746 8.441497 10.260362 9.624709 10.476393 43 H 2.919311 4.307851 4.252978 5.307681 5.288934 44 H 9.647180 8.110051 10.342886 8.920577 10.012803 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292595 3.274577 0.000000 34 H 9.925529 2.612027 1.778364 0.000000 35 H 8.257595 3.057096 4.236959 4.729413 0.000000 36 H 9.988278 2.501875 4.715126 4.538872 1.774128 37 H 9.058915 2.479464 4.852994 4.875061 1.772712 38 H 8.669435 4.038251 2.590201 3.468254 3.464098 39 H 10.533627 4.296508 4.529729 4.590445 3.534868 40 H 13.915551 4.479596 6.133071 4.638601 6.465433 41 H 13.016409 5.775430 6.598263 6.122234 5.566825 42 H 11.746144 4.901634 3.585896 2.547582 6.828767 43 H 6.629021 5.152921 4.678678 5.370254 5.910131 44 H 10.984905 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840425 5.934020 7.074774 6.670517 46 H 4.598004 5.564143 4.373576 5.917223 3.842651 47 H 2.671442 8.952585 7.697053 9.098690 8.168295 48 H 2.673004 8.039927 6.590075 8.252876 6.095057 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136754 4.686481 2.431168 0.000000 40 H 4.982731 6.165459 6.055314 4.945804 0.000000 41 H 4.509613 6.275369 4.785730 2.500557 4.291370 42 H 6.422510 7.178466 4.529587 5.371307 4.634887 43 H 6.812815 5.587278 6.673651 8.349925 9.327422 44 H 7.261956 8.341004 3.693476 4.687902 7.088105 45 H 7.980177 6.702370 7.475579 9.324003 11.166252 46 H 5.540270 4.967514 4.298711 6.001536 9.453431 47 H 9.715425 8.510001 8.816635 10.758852 13.264932 48 H 7.851210 7.238190 6.365982 8.066118 11.880350 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807359 4.162743 9.320961 0.000000 45 H 11.662264 9.216693 2.261777 10.139972 0.000000 46 H 8.478403 7.876624 4.774548 7.340642 4.286962 47 H 13.210009 11.081626 4.705400 11.281212 2.454514 48 H 10.520684 10.016795 6.327693 8.865391 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425399602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3131 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 768. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000205 -0.000001315 -0.000000997 2 9 0.000000174 -0.000001153 -0.000000185 3 9 -0.000000095 0.000000388 -0.000000006 4 8 -0.000000125 0.000000602 0.000000205 5 7 -0.000000046 -0.000000417 0.000001282 6 7 0.000000193 -0.000000136 -0.000000562 7 7 -0.000000291 0.000000081 0.000001816 8 7 -0.000000208 -0.000000442 0.000002316 9 7 -0.000000254 0.000001287 -0.000000034 10 6 -0.000000027 -0.000000019 0.000000198 11 6 0.000000081 -0.000000144 -0.000000734 12 6 0.000000073 -0.000000565 0.000000555 13 6 -0.000000004 0.000000087 -0.000000064 14 6 0.000000045 0.000000458 -0.000001287 15 6 0.000000065 -0.000000514 -0.000000699 16 6 0.000000099 -0.000000448 -0.000000151 17 6 -0.000000131 0.000000787 0.000000187 18 6 0.000000261 -0.000000415 -0.000000668 19 6 -0.000000027 -0.000000389 -0.000000171 20 6 -0.000000192 0.000000867 0.000000173 21 6 0.000000121 -0.000001107 0.000001660 22 6 0.000000277 -0.000001151 -0.000000998 23 6 0.000000079 0.000000318 0.000000089 24 6 0.000000034 -0.000000096 -0.000000607 25 6 -0.000000115 0.000000038 0.000002281 26 6 -0.000000019 -0.000000451 -0.000000774 27 6 -0.000000105 0.000000612 -0.000000197 28 6 0.000000002 -0.000000211 -0.000000359 29 6 -0.000000379 0.000000995 -0.000000231 30 6 -0.000000101 0.000000630 -0.000000294 31 6 0.000000205 0.000001146 -0.000000366 32 1 0.000000224 -0.000000642 -0.000000926 33 1 0.000000020 -0.000000653 0.000000652 34 1 0.000000120 -0.000001134 0.000000400 35 1 -0.000000027 0.000000915 -0.000001099 36 1 0.000000017 0.000000652 -0.000001278 37 1 0.000000123 0.000000296 -0.000001827 38 1 -0.000000168 0.000000709 0.000000777 39 1 -0.000000185 0.000001233 0.000000287 40 1 0.000000166 -0.000000843 -0.000000228 41 1 -0.000000228 0.000001417 0.000000277 42 1 0.000000003 -0.000001387 0.000001625 43 1 0.000000314 -0.000001567 -0.000000960 44 1 -0.000000345 0.000000504 0.000002721 45 1 0.000000257 -0.000001026 -0.000000909 46 1 -0.000000057 0.000000965 -0.000000194 47 1 0.000000186 -0.000000393 -0.000000669 48 1 -0.000000212 0.000001630 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002721 RMS 0.000000744 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 0.000000067 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= 2.73D-12 DEPred=-6.13D-12 R=-4.45D-01 Trust test=-4.45D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.00267008D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 -0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 -0.00001 -0.00001 3.13132 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72203 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 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D102 0.01479 0.00000 0.00000 0.00001 0.00001 0.01480 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00001 -0.00001 3.13058 D112 -0.00705 -0.00000 0.00000 -0.00001 -0.00001 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.799145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756021 2.566283 2 9 0 -3.543388 -1.064389 1.751922 3 9 0 -7.013210 -1.084992 -1.384359 4 8 0 -0.862903 0.247603 -1.285223 5 7 0 -2.102872 2.038677 0.692619 6 7 0 1.537950 -1.033559 0.245871 7 7 0 -1.813326 2.731630 -0.432882 8 7 0 -3.461675 3.752077 0.709114 9 7 0 8.616648 1.011329 -1.643873 10 6 0 -1.550182 -0.226185 -0.152426 11 6 0 -0.892477 -1.580424 0.255456 12 6 0 -1.404849 0.801811 0.992785 13 6 0 -3.031913 -0.458067 -0.478802 14 6 0 -0.804406 -2.536404 -0.937987 15 6 0 0.471522 -1.408332 0.874432 16 6 0 -3.957970 -0.864487 0.476860 17 6 0 -3.518053 -0.274845 -1.772119 18 6 0 2.642586 -0.990276 1.071794 19 6 0 -5.295655 -1.082369 0.208399 20 6 0 -4.853712 -0.481113 -2.094476 21 6 0 -3.089162 2.662030 1.353764 22 6 0 2.397837 -1.348069 2.366209 23 6 0 -5.720257 -0.881248 -1.093550 24 6 0 3.937131 -0.570119 0.504538 25 6 0 -2.655611 3.746363 -0.377907 26 6 0 5.120685 -0.636298 1.247339 27 6 0 3.989578 -0.091481 -0.808262 28 6 0 6.324555 -0.230188 0.699997 29 6 0 5.189432 0.316271 -1.365524 30 6 0 6.364498 0.249918 -0.612537 31 6 0 7.610705 0.671245 -1.184032 32 1 0 -1.541911 -2.019577 1.017040 33 1 0 -0.345664 1.026713 1.126249 34 1 0 -1.811790 0.414570 1.925206 35 1 0 -0.142165 -2.124448 -1.698757 36 1 0 -1.790167 -2.697960 -1.378278 37 1 0 -0.409412 -3.502338 -0.615934 38 1 0 -1.040489 1.204225 -1.362699 39 1 0 -2.815912 0.030266 -2.537549 40 1 0 -5.977902 -1.396760 0.987561 41 1 0 -5.224065 -0.337098 -3.102025 42 1 0 -3.493231 2.294128 2.286044 43 1 0 3.083721 -1.388936 3.198422 44 1 0 -2.683379 4.505139 -1.146739 45 1 0 5.108776 -1.015666 2.262711 46 1 0 3.072968 -0.043690 -1.382668 47 1 0 7.237159 -0.285707 1.282000 48 1 0 5.221854 0.687868 -2.383226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729063 4.677216 0.000000 4 O 4.628540 4.258001 6.293800 0.000000 5 N 5.099212 3.581372 6.179204 2.942333 0.000000 6 N 2.557396 5.299919 8.705322 3.122454 4.784746 7 N 5.971782 4.709166 6.520023 2.792879 1.353061 8 N 7.173327 4.928739 6.355570 4.797116 2.186860 9 N 9.348711 12.794785 15.771949 9.517027 11.019199 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355928 2.390868 3.841101 12 C 3.691354 2.938085 6.376876 2.406278 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910167 14 C 3.908882 4.111503 6.391799 2.806188 5.027549 15 C 1.748212 4.124050 7.824826 3.030994 4.306092 16 C 5.219910 1.355589 3.584307 3.731101 3.451999 17 C 6.257887 3.611494 3.608715 2.749516 3.664704 18 C 2.536378 6.223692 9.963737 4.401856 5.642491 19 C 6.516373 2.335213 2.342410 4.863026 4.491019 20 C 7.393020 4.105110 2.352099 4.136722 4.656647 21 C 5.972011 3.775057 6.077471 4.213067 1.341063 22 C 1.717333 5.979631 10.134288 5.148937 5.875996 23 C 7.477737 3.587340 1.340824 4.990484 4.980143 24 C 3.983454 7.599897 11.123983 5.187701 6.582007 25 C 7.105367 5.335508 6.583586 4.034643 2.089913 26 C 4.708382 8.689305 12.424112 6.557323 7.722886 27 C 4.970607 8.015403 11.062564 4.887643 6.626324 28 C 6.081071 9.958853 13.526686 7.471877 8.727504 29 C 6.287749 9.374798 12.282849 6.053257 7.770478 30 C 6.763468 10.270554 13.466283 7.258639 8.752111 31 C 8.193879 11.663878 14.730356 8.484795 9.987255 32 H 2.772096 2.336310 6.047750 3.301753 4.109665 33 H 3.316576 3.871642 7.430923 2.586454 2.073617 34 H 3.412152 2.283808 6.344815 3.351883 2.059544 35 H 4.371216 4.959761 6.956333 2.513384 5.186005 36 H 4.780918 3.942142 5.466432 3.089469 5.179008 37 H 3.808044 4.623002 7.074192 3.836100 5.939947 38 H 5.232224 4.594777 6.396435 0.976045 2.459532 39 H 6.472755 4.486319 4.493436 2.330193 3.869900 40 H 6.911912 2.573242 2.606735 5.833754 5.187009 41 H 8.350656 5.187911 2.590514 4.760501 5.457606 42 H 5.866594 3.401094 6.105782 4.884756 2.130107 43 H 2.453445 6.790896 11.092443 6.193318 6.702859 44 H 8.044865 6.337309 7.074848 4.632485 3.131080 45 H 4.439775 8.667366 12.658929 7.060074 7.987619 46 H 4.895006 7.392134 10.139788 3.947839 5.952511 47 H 6.782488 10.818844 14.519689 8.513875 9.642941 48 H 7.109288 9.848824 12.403127 6.198687 8.058357 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.936364 2.250005 0.000000 9 N 7.606620 10.640032 12.606908 0.000000 10 C 3.216683 2.982712 4.496957 10.349893 0.000000 11 C 2.491210 4.462687 5.936509 10.037335 1.559777 12 C 3.547750 2.433840 3.607640 10.364665 1.545770 13 C 4.662616 3.414854 4.395583 11.798538 1.534867 14 C 3.024350 5.387506 7.022749 10.091627 2.551548 15 C 1.293372 4.906005 6.490546 8.862263 2.557185 16 C 5.503369 4.284761 4.648969 12.889422 2.569216 17 C 5.496462 3.706554 4.730306 12.203346 2.549174 18 C 1.379943 5.997648 7.738439 6.860808 4.434169 19 C 6.833882 5.204271 5.194811 14.190372 3.858991 20 C 6.829038 4.725099 5.264768 13.560274 3.840554 21 C 6.024530 2.196521 1.320054 12.195762 3.602617 22 C 2.309579 6.497134 7.943005 7.766667 4.815496 23 C 7.382331 5.362227 5.460630 14.471750 4.324852 24 C 2.457184 6.696869 8.571204 5.386514 5.537192 25 C 6.389264 1.319905 1.353287 11.668201 4.129643 26 C 3.741222 7.889650 9.654243 4.826546 6.828470 27 C 2.830051 6.464098 8.520360 4.829514 5.580073 28 C 4.874754 8.733893 10.565454 3.505536 7.920741 29 C 4.213307 7.466083 9.536799 3.508047 6.869372 30 C 5.067518 8.547981 10.515015 2.591444 7.942326 31 C 6.467560 9.675834 11.647880 1.157166 9.262367 32 H 3.324527 4.974928 6.090345 10.929921 2.141021 33 H 2.927078 2.737090 4.160665 9.380664 2.157690 34 H 4.017213 3.305957 3.916625 11.038423 2.189877 35 H 2.791846 5.289301 7.165928 9.303382 2.824367 36 H 4.060105 5.511329 6.982414 11.051297 2.769472 37 H 3.260337 6.392718 7.981140 10.143944 3.499911 38 H 3.774059 1.948025 4.079963 9.663155 1.941809 39 H 5.275914 3.568216 4.980934 11.509325 2.712315 40 H 7.561087 6.033651 5.737547 15.024121 4.719588 41 H 7.577487 5.307970 5.861070 13.982482 4.712732 42 H 6.367777 3.225841 2.147864 12.796054 4.009184 43 H 3.351606 7.358431 8.687282 7.734493 5.835515 44 H 7.101841 2.100456 2.148729 11.838262 4.965704 45 H 4.101069 8.320093 9.929635 5.628079 7.127264 46 H 2.447092 5.699155 7.841234 5.649220 4.787517 47 H 5.840705 9.693112 11.449757 3.485115 8.903847 48 H 4.842170 7.581198 9.713682 3.489398 7.188354 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080929 0.000000 15 C 1.507727 2.901639 3.874055 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839539 4.480427 17 C 3.565003 3.642734 1.393762 3.629642 4.919932 18 C 3.675779 4.427138 5.906567 4.279192 2.219739 19 C 4.431506 4.393604 2.446737 4.857956 5.814652 20 C 4.735192 4.803304 2.435135 4.685997 6.167031 21 C 4.902052 2.535277 3.618920 6.123393 5.429187 22 C 3.916048 4.579160 6.194221 4.752285 2.437154 23 C 5.061238 5.080179 2.790016 5.189348 6.518351 24 C 4.940432 5.536906 7.038969 5.331916 3.584671 25 C 5.646631 3.480457 4.222442 6.573721 6.157775 26 C 6.167116 6.686969 8.335237 6.594903 4.727558 27 C 5.213723 5.756873 7.038770 5.383007 4.116100 28 C 7.355699 7.803489 9.433186 7.669662 5.972976 29 C 6.573784 7.020108 8.305203 6.651814 5.500030 30 C 7.534404 7.952635 9.423995 7.698226 6.299844 31 C 8.913262 9.275548 10.725578 9.009086 7.715559 32 H 1.092992 2.824820 2.626016 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143345 2.580823 34 H 2.759203 1.088562 2.833628 4.233314 3.104934 35 H 2.162840 4.171541 3.551867 1.089514 2.740572 36 H 2.173435 4.244856 2.714426 1.091641 3.442830 37 H 2.164816 4.701551 4.020436 1.092139 2.717002 38 H 3.224066 2.417229 2.740485 3.772057 3.757178 39 H 3.754305 3.879386 2.126868 3.632155 4.951606 40 H 5.141134 5.074106 3.422018 5.636629 6.450426 41 H 5.619714 5.714104 3.420740 5.390120 7.028475 42 H 5.089142 2.874173 3.928329 6.399859 5.605366 43 H 4.950542 5.459989 7.196490 5.791726 3.496411 44 H 6.496734 4.463948 5.020063 7.290915 7.000547 45 H 6.353193 6.880643 8.607998 6.893681 4.856504 46 H 4.557384 5.138920 6.185326 4.630917 3.704628 47 H 8.295846 8.714967 10.420364 8.640645 6.870244 48 H 7.035114 7.437986 8.547788 6.985732 6.129604 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628507 6.822987 0.000000 19 C 1.381646 2.781082 7.985587 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736323 4.310491 6.802336 4.494552 4.988321 22 C 6.648291 7.298995 1.365074 7.994783 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900635 7.800649 1.474503 9.251725 9.167427 25 C 4.866898 4.342550 7.253156 5.534458 5.064564 26 C 9.114147 9.158360 2.509400 10.477523 10.520475 27 C 8.087806 7.571471 2.481296 9.393136 8.944828 28 C 10.304487 10.148413 3.777945 11.661782 11.525003 29 C 9.405505 8.736992 3.759523 10.694413 10.101086 30 C 10.439446 9.964177 4.269389 11.764696 11.339258 31 C 11.787759 11.184372 5.703649 13.099166 12.550638 32 H 2.731916 3.837790 4.309579 3.952575 4.797544 33 H 4.128813 4.489837 3.605669 5.458304 5.741873 34 H 2.887868 4.129993 4.747986 4.162399 5.119900 35 H 4.569592 3.850069 4.088660 5.592998 5.005578 36 H 3.391538 3.002030 5.344935 4.173263 3.848721 37 H 4.554638 4.627864 4.298090 5.514631 5.573660 38 H 4.021845 2.914377 4.930277 5.079694 4.232792 39 H 3.345376 1.082579 6.622995 3.863588 2.147196 40 H 2.150408 3.863338 8.630477 1.082310 3.406048 41 H 3.832695 2.164024 8.929255 3.394033 1.083077 42 H 3.669602 4.803013 7.064698 4.355005 5.361141 43 H 7.567520 8.338519 2.208184 8.902143 9.583410 44 H 5.752698 4.892446 7.967896 6.315111 5.520078 45 H 9.242186 9.552531 2.738799 10.605509 10.886780 46 H 7.318855 6.606562 2.665640 8.581619 7.970587 47 H 11.238957 11.180445 4.653032 12.603917 12.554997 48 H 9.739562 8.813980 4.626657 10.975803 10.147262 21 22 23 24 25 21 C 0.000000 22 C 6.871178 0.000000 23 C 5.046466 8.836929 0.000000 24 C 7.780537 2.537804 9.793663 0.000000 25 C 2.088642 7.682496 5.596336 7.929374 0.000000 26 C 8.848269 3.028594 11.093502 1.398904 9.073032 27 C 7.897135 3.766951 9.746078 1.398316 7.685883 28 C 9.869671 4.409652 12.195007 2.419412 9.880193 29 C 9.023980 4.948622 10.978585 2.418900 8.618911 30 C 9.952703 5.211611 12.147107 2.795072 9.676908 31 C 11.175454 6.622373 13.421362 4.229350 10.747252 32 H 4.942146 4.218151 4.817567 5.690649 6.035914 33 H 3.202000 3.834565 6.119973 4.612887 3.872317 34 H 2.647508 4.585013 5.105697 6.003166 4.137295 35 H 6.396330 4.855752 5.746906 4.889898 6.521385 36 H 6.154748 5.777782 4.339023 6.393328 6.578679 37 H 7.004299 4.627602 5.941659 5.361511 7.592479 38 H 3.701544 5.678120 5.130484 5.604603 3.168738 39 H 4.705652 7.289022 3.369156 7.430905 4.301061 40 H 4.995267 8.488583 2.159434 9.961150 6.273262 41 H 5.779847 9.434884 2.139224 9.848304 5.540074 42 H 1.080634 6.926522 5.144348 8.160144 3.147575 43 H 7.610359 1.079206 9.807589 2.942071 8.491252 44 H 3.132766 8.509970 6.183738 8.503887 1.080562 45 H 9.030936 2.733202 11.338012 2.159267 9.483432 46 H 7.265041 4.026323 8.837754 2.141366 6.941950 47 H 10.739050 5.071800 13.186832 3.402283 10.811096 48 H 9.323915 5.888738 11.129025 3.401798 8.685054 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808574 6.135687 8.073644 7.512907 8.385549 33 H 5.715001 4.877194 6.800979 6.111542 6.975175 34 H 7.044362 6.433025 8.253300 7.736646 8.562648 35 H 6.212219 4.690122 7.152672 5.873166 7.011002 36 H 7.674906 6.365855 8.732573 7.602667 8.704878 37 H 6.501380 5.569744 7.601641 6.818410 7.743726 38 H 6.939733 5.223776 7.781782 6.292884 7.503818 39 H 8.818121 7.022817 9.700396 8.095738 9.382635 40 H 11.127641 10.211728 12.360988 11.540400 12.554150 41 H 11.225878 9.498047 12.158841 10.577487 11.867473 42 H 9.157830 8.441463 10.260441 9.624682 10.476421 43 H 2.919317 4.307840 4.252979 5.307670 5.288927 44 H 9.647247 8.109984 10.342950 8.920517 10.012809 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865889 2.146925 3.393151 47 H 2.145596 3.867002 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292621 3.274571 0.000000 34 H 9.925556 2.612025 1.778364 0.000000 35 H 8.257593 3.057096 4.236966 4.729415 0.000000 36 H 9.988276 2.501875 4.715127 4.538867 1.774128 37 H 9.058907 2.479464 4.852996 4.875062 1.772712 38 H 8.669438 4.038252 2.590203 3.468253 3.464099 39 H 10.533623 4.296515 4.529729 4.590440 3.534867 40 H 13.915555 4.479596 6.133070 4.638596 6.465420 41 H 13.016404 5.775438 6.598262 6.122228 5.566820 42 H 11.746172 4.901640 3.585895 2.547584 6.828770 43 H 6.629014 5.152922 4.678669 5.370265 5.910134 44 H 10.984912 6.968271 4.767686 5.189341 7.121369 45 H 4.580977 6.840407 5.934119 7.074865 6.670458 46 H 4.598005 5.564156 4.373496 5.917170 3.842726 47 H 2.671443 8.952574 7.697137 9.098769 8.168251 48 H 2.673004 8.039937 6.590030 8.252844 6.095106 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973575 4.807042 0.000000 39 H 3.136763 4.686485 2.431168 0.000000 40 H 4.982714 6.165447 6.055318 4.945805 0.000000 41 H 4.509615 6.275371 4.785732 2.500558 4.291371 42 H 6.422509 7.178471 4.529587 5.371302 4.634900 43 H 6.812819 5.587285 6.673636 8.349921 9.327431 44 H 7.261960 8.341005 3.693475 4.687899 7.088125 45 H 7.980121 6.702278 7.475625 9.324009 11.166273 46 H 5.540329 4.967604 4.298630 6.001510 9.453413 47 H 9.715383 8.509931 8.816677 10.758859 13.264953 48 H 7.851254 7.238253 6.365929 8.066098 11.880337 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479566 7.593003 0.000000 44 H 5.807364 4.162743 9.320943 0.000000 45 H 11.662266 9.216822 2.261799 10.140084 0.000000 46 H 8.478386 7.876535 4.774535 7.340506 4.286961 47 H 13.210012 11.081739 4.705405 11.281314 2.454516 48 H 10.520668 10.016729 6.327679 8.865279 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421101536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000425 -0.000001431 -0.000000934 2 9 0.000000194 -0.000001127 -0.000000246 3 9 0.000000083 0.000000417 0.000000069 4 8 -0.000000182 0.000000723 0.000000402 5 7 0.000000055 -0.000000633 0.000001147 6 7 0.000000006 -0.000000035 -0.000000756 7 7 -0.000000082 0.000000183 0.000001720 8 7 -0.000000161 -0.000000608 0.000002386 9 7 -0.000000093 0.000001387 -0.000000146 10 6 0.000000026 0.000000081 -0.000000186 11 6 0.000000115 -0.000000242 -0.000000703 12 6 -0.000000032 -0.000000635 0.000000647 13 6 0.000000061 0.000000160 0.000000160 14 6 0.000000072 0.000000487 -0.000001218 15 6 0.000000029 -0.000000406 -0.000000818 16 6 -0.000000056 -0.000000471 -0.000000151 17 6 -0.000000104 0.000000764 0.000000208 18 6 0.000000093 -0.000000447 -0.000000675 19 6 0.000000242 -0.000000375 -0.000000017 20 6 -0.000000100 0.000000886 0.000000192 21 6 -0.000000152 -0.000000664 0.000001898 22 6 0.000000220 -0.000001216 -0.000000804 23 6 -0.000000310 0.000000267 -0.000000154 24 6 0.000000043 -0.000000077 -0.000000586 25 6 -0.000000291 0.000000051 0.000002226 26 6 0.000000156 -0.000000472 -0.000000663 27 6 -0.000000006 0.000000618 -0.000000255 28 6 0.000000216 0.000000061 -0.000000744 29 6 0.000000047 0.000001004 -0.000000189 30 6 -0.000000103 0.000000665 -0.000000328 31 6 -0.000000374 0.000000845 0.000000012 32 1 0.000000124 -0.000000647 -0.000000944 33 1 0.000000068 -0.000000653 0.000000623 34 1 0.000000165 -0.000001135 0.000000405 35 1 -0.000000024 0.000000894 -0.000001107 36 1 0.000000044 0.000000642 -0.000001277 37 1 0.000000137 0.000000309 -0.000001821 38 1 -0.000000208 0.000000586 0.000000815 39 1 -0.000000229 0.000001239 0.000000266 40 1 0.000000099 -0.000000839 -0.000000274 41 1 -0.000000226 0.000001420 0.000000290 42 1 0.000000119 -0.000001513 0.000001537 43 1 0.000000293 -0.000001621 -0.000000931 44 1 -0.000000290 0.000000447 0.000002722 45 1 0.000000214 -0.000000940 -0.000000914 46 1 -0.000000168 0.000000852 -0.000000235 47 1 0.000000049 -0.000000302 -0.000000720 48 1 -0.000000205 0.000001500 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002722 RMS 0.000000743 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 0.000000055 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 3.96D-11 DEPred=-5.80D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.71858064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60176 0.39824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 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 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.046039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756047 2.566273 2 9 0 -3.543386 -1.064382 1.751923 3 9 0 -7.013215 -1.084977 -1.384350 4 8 0 -0.862904 0.247602 -1.285228 5 7 0 -2.102863 2.038674 0.692621 6 7 0 1.537948 -1.033561 0.245868 7 7 0 -1.813320 2.731629 -0.432879 8 7 0 -3.461667 3.752072 0.709122 9 7 0 8.616643 1.011346 -1.643866 10 6 0 -1.550181 -0.226187 -0.152430 11 6 0 -0.892478 -1.580428 0.255448 12 6 0 -1.404841 0.801807 0.992782 13 6 0 -3.031914 -0.458064 -0.478801 14 6 0 -0.804409 -2.536405 -0.937997 15 6 0 0.471520 -1.408341 0.874425 16 6 0 -3.957970 -0.864480 0.476862 17 6 0 -3.518055 -0.274842 -1.772118 18 6 0 2.642584 -0.990284 1.071792 19 6 0 -5.295656 -1.082357 0.208405 20 6 0 -4.853716 -0.481106 -2.094472 21 6 0 -3.089151 2.662025 1.353770 22 6 0 2.397836 -1.348090 2.366202 23 6 0 -5.720260 -0.881236 -1.093544 24 6 0 3.937128 -0.570120 0.504539 25 6 0 -2.655607 3.746361 -0.377901 26 6 0 5.120676 -0.636260 1.247354 27 6 0 3.989582 -0.091515 -0.808273 28 6 0 6.324546 -0.230146 0.700013 29 6 0 5.189435 0.316241 -1.365534 30 6 0 6.364494 0.249925 -0.612533 31 6 0 7.610701 0.671257 -1.184026 32 1 0 -1.541914 -2.019582 1.017030 33 1 0 -0.345655 1.026706 1.126241 34 1 0 -1.811778 0.414565 1.925205 35 1 0 -0.142167 -2.124448 -1.698766 36 1 0 -1.790169 -2.697958 -1.378289 37 1 0 -0.409416 -3.502341 -0.615947 38 1 0 -1.040489 1.204223 -1.362702 39 1 0 -2.815915 0.030267 -2.537550 40 1 0 -5.977903 -1.396745 0.987568 41 1 0 -5.224070 -0.337090 -3.102020 42 1 0 -3.493218 2.294121 2.286050 43 1 0 3.083720 -1.388969 3.198415 44 1 0 -2.683376 4.505138 -1.146731 45 1 0 5.108763 -1.015598 2.262737 46 1 0 3.072977 -0.043753 -1.382689 47 1 0 7.237144 -0.285634 1.282028 48 1 0 5.221862 0.687811 -2.383245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416284 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628546 4.258001 6.293799 0.000000 5 N 5.099219 3.581366 6.179203 2.942333 0.000000 6 N 2.557395 5.299916 8.705322 3.122455 4.784738 7 N 5.971791 4.709160 6.520021 2.792880 1.353061 8 N 7.173334 4.928727 6.355561 4.797115 2.186860 9 N 9.348711 12.794778 15.771948 9.517024 11.019183 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691361 2.938083 6.376877 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111511 6.391803 2.806187 5.027549 15 C 1.748212 4.124050 7.824825 3.030997 4.306090 16 C 5.219910 1.355589 3.584306 3.731101 3.451995 17 C 6.257887 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223689 9.963737 4.401858 5.642484 19 C 6.516372 2.335213 2.342410 4.863025 4.491016 20 C 7.393019 4.105110 2.352099 4.136722 4.656648 21 C 5.972016 3.775045 6.077467 4.213066 1.341063 22 C 1.717333 5.979628 10.134286 5.148942 5.875997 23 C 7.477735 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599892 11.123983 5.187702 6.581997 25 C 7.105376 5.335499 6.583579 4.034642 2.089913 26 C 4.708383 8.689295 12.424110 6.557318 7.722857 27 C 4.970608 8.015403 11.062566 4.887649 6.626332 28 C 6.081071 9.958843 13.526683 7.471871 8.727475 29 C 6.287750 9.374798 12.282851 6.053261 7.770482 30 C 6.763469 10.270548 13.466282 7.258637 8.752097 31 C 8.193880 11.663871 14.730356 8.484793 9.987240 32 H 2.772096 2.336315 6.047747 3.301753 4.109665 33 H 3.316588 3.871643 7.430924 2.586452 2.073617 34 H 3.412153 2.283808 6.344819 3.351883 2.059544 35 H 4.371213 4.959767 6.956339 2.513384 5.186005 36 H 4.780915 3.942153 5.466438 3.089467 5.179009 37 H 3.808036 4.623010 7.074196 3.836100 5.939946 38 H 5.232232 4.594775 6.396433 0.976045 2.459532 39 H 6.472757 4.486319 4.493435 2.330192 3.869903 40 H 6.911911 2.573242 2.606734 5.833754 5.187005 41 H 8.350655 5.187911 2.590514 4.760500 5.457608 42 H 5.866596 3.401081 6.105777 4.884754 2.130107 43 H 2.453445 6.790893 11.092440 6.193324 6.702863 44 H 8.044874 6.337300 7.074839 4.632484 3.131079 45 H 4.439776 8.667352 12.658926 7.060066 7.987577 46 H 4.895006 7.392140 10.139793 3.947853 5.952540 47 H 6.782489 10.818831 14.519685 8.513867 9.642901 48 H 7.109289 9.848826 12.403131 6.198694 8.058374 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606619 10.640018 12.606892 0.000000 10 C 3.216681 2.982712 4.496955 10.349888 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559778 12 C 3.547741 2.433840 3.607640 10.364649 1.545770 13 C 4.662615 3.414853 4.395577 11.798534 1.534867 14 C 3.024353 5.387507 7.022747 10.091630 2.551549 15 C 1.293373 4.906006 6.490544 8.862262 2.557185 16 C 5.503368 4.284757 4.648958 12.889418 2.569216 17 C 5.496462 3.706555 4.730304 12.203345 2.549174 18 C 1.379944 5.997645 7.738434 6.860809 4.434167 19 C 6.833880 5.204267 5.194800 14.190368 3.858991 20 C 6.829038 4.725099 5.264764 13.560273 3.840554 21 C 6.024521 2.196521 1.320054 12.195744 3.602616 22 C 2.309579 6.497138 7.943007 7.766669 4.815497 23 C 7.382331 5.362225 5.460623 14.471749 4.324852 24 C 2.457184 6.696862 8.571195 5.386514 5.537189 25 C 6.389259 1.319905 1.353287 11.668187 4.129641 26 C 3.741225 7.889624 9.654210 4.826546 6.828461 27 C 2.830048 6.464112 8.520374 4.829514 5.580076 28 C 4.874756 8.733866 10.565420 3.505536 7.920732 29 C 4.213305 7.466092 9.536808 3.508047 6.869372 30 C 5.067518 8.547969 10.515002 2.591444 7.942321 31 C 6.467559 9.675821 11.647865 1.157166 9.262362 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927066 2.737090 4.160666 9.380645 2.157690 34 H 4.017201 3.305957 3.916625 11.038405 2.189877 35 H 2.791849 5.289301 7.165927 9.303384 2.824368 36 H 4.060107 5.511329 6.982413 11.051299 2.769473 37 H 3.260341 6.392718 7.981138 10.143950 3.499911 38 H 3.774058 1.948026 4.079962 9.663149 1.941808 39 H 5.275914 3.568220 4.980935 11.509325 2.712315 40 H 7.561087 6.033646 5.737534 15.024117 4.719589 41 H 7.577487 5.307972 5.861068 13.982482 4.712732 42 H 6.367766 3.225841 2.147864 12.796034 4.009181 43 H 3.351606 7.358439 8.687288 7.734496 5.835517 44 H 7.101837 2.100456 2.148729 11.838249 4.965703 45 H 4.101073 8.320053 9.929586 5.628079 7.127253 46 H 2.447086 5.699191 7.841272 5.649219 4.787526 47 H 5.840707 9.693074 11.449710 3.485115 8.903836 48 H 4.842167 7.581221 9.713708 3.489397 7.188358 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155764 3.092111 1.391419 3.839545 4.480427 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427130 5.906566 4.279194 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429184 22 C 3.916048 4.579159 6.194221 4.752283 2.437154 23 C 5.061238 5.080181 2.790016 5.189352 6.518350 24 C 4.940432 5.536895 7.038967 5.331919 3.584671 25 C 5.646630 3.480457 4.222437 6.573719 6.157775 26 C 6.167119 6.686944 8.335231 6.594917 4.727561 27 C 5.213720 5.756876 7.038772 5.382998 4.116098 28 C 7.355701 7.803465 9.433180 7.669674 5.972978 29 C 6.573782 7.020107 8.305204 6.651807 5.500029 30 C 7.534404 7.952621 9.423992 7.698229 6.299844 31 C 8.913261 9.275534 10.725574 9.009089 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104928 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717001 38 H 3.224066 2.417229 2.740484 3.772057 3.757180 39 H 3.754303 3.879388 2.126868 3.632153 4.951606 40 H 5.141136 5.074106 3.422019 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390120 7.028474 42 H 5.089138 2.874171 3.928324 6.399856 5.605360 43 H 4.950542 5.459990 7.196490 5.791723 3.496411 44 H 6.496733 4.463947 5.020058 7.290913 7.000548 45 H 6.353199 6.880609 8.607990 6.893703 4.856508 46 H 4.557378 5.138938 6.185334 4.630894 3.704624 47 H 8.295850 8.714936 10.420355 8.640663 6.870246 48 H 7.035110 7.437994 8.547792 6.985718 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822987 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736315 4.310490 6.802328 4.494544 4.988320 22 C 6.648289 7.298995 1.365074 7.994781 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800649 1.474503 9.251723 9.167427 25 C 4.866890 4.342549 7.253153 5.534449 5.064561 26 C 9.114140 9.158357 2.509401 10.477518 10.520473 27 C 8.087807 7.571475 2.481296 9.393138 8.944831 28 C 10.304479 10.148410 3.777945 11.661776 11.525001 29 C 9.405506 8.736995 3.759523 10.694414 10.101088 30 C 10.439442 9.964176 4.269389 11.764694 11.339259 31 C 11.787755 11.184371 5.703649 13.099162 12.550638 32 H 2.731916 3.837786 4.309580 3.952574 4.797539 33 H 4.128813 4.489837 3.605660 5.458304 5.741873 34 H 2.887870 4.129996 4.747974 4.162401 5.119904 35 H 4.569598 3.850071 4.088662 5.593004 5.005582 36 H 3.391547 3.002030 5.344937 4.173272 3.848723 37 H 4.554644 4.627864 4.298092 5.514637 5.573661 38 H 4.021843 2.914376 4.930279 5.079692 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669593 4.803011 7.064687 4.354997 5.361139 43 H 7.567518 8.338520 2.208184 8.902140 9.583410 44 H 5.752689 4.892444 7.967895 6.315101 5.520074 45 H 9.242176 9.552527 2.738801 10.605502 10.886778 46 H 7.318861 6.606569 2.665639 8.581625 7.970594 47 H 11.238947 11.180440 4.653033 12.603909 12.554993 48 H 9.739565 8.813985 4.626657 10.975806 10.147267 21 22 23 24 25 21 C 0.000000 22 C 6.871177 0.000000 23 C 5.046462 8.836927 0.000000 24 C 7.780525 2.537804 9.793662 0.000000 25 C 2.088642 7.682500 5.596329 7.929367 0.000000 26 C 8.848236 3.028594 11.093499 1.398904 9.073003 27 C 7.897144 3.766952 9.746080 1.398316 7.685899 28 C 9.869637 4.409653 12.195004 2.419412 9.880164 29 C 9.023986 4.948624 10.978588 2.418901 8.618922 30 C 9.952688 5.211612 12.147106 2.795073 9.676897 31 C 11.175437 6.622374 13.421361 4.229350 10.747240 32 H 4.942144 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834567 6.119974 4.612873 3.872317 34 H 2.647508 4.585006 5.105701 6.003151 4.137294 35 H 6.396329 4.855751 5.746912 4.889901 6.521385 36 H 6.154748 5.777781 4.339029 6.393331 6.578678 37 H 7.004298 4.627599 5.941663 5.361516 7.592478 38 H 3.701543 5.678126 5.130482 5.604602 3.168738 39 H 4.705654 7.289023 3.369156 7.430906 4.301062 40 H 4.995258 8.488581 2.159434 9.961148 6.273252 41 H 5.779847 9.434884 2.139224 9.848306 5.540072 42 H 1.080634 6.926518 5.144343 8.160129 3.147575 43 H 7.610362 1.079206 9.807587 2.942072 8.491261 44 H 3.132766 8.509976 6.183730 8.503882 1.080562 45 H 9.030888 2.733200 11.338008 2.159268 9.483388 46 H 7.265072 4.026325 8.837760 2.141366 6.941990 47 H 10.739005 5.071800 13.186828 3.402283 10.811053 48 H 9.323934 5.888741 11.129029 3.401798 8.685082 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808578 6.135685 8.073647 7.512905 8.385550 33 H 5.714971 4.877196 6.800950 6.111540 6.975158 34 H 7.044333 6.433024 8.253273 7.736641 8.562631 35 H 6.212233 4.690111 7.152684 5.873158 7.011005 36 H 7.674919 6.365846 8.732585 7.602660 8.704880 37 H 6.501402 5.569732 7.601661 6.818400 7.743731 38 H 6.939721 5.223787 7.781770 6.292891 7.503814 39 H 8.818120 7.022822 9.700395 8.095742 9.382636 40 H 11.127635 10.211730 12.360982 11.540400 12.554147 41 H 11.225877 9.498051 12.158841 10.577491 11.867475 42 H 9.157794 8.441469 10.260406 9.624684 10.476403 43 H 2.919315 4.307844 4.252980 5.307674 5.288930 44 H 9.647220 8.110003 10.342922 8.920532 10.012800 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292603 3.274575 0.000000 34 H 9.925538 2.612026 1.778364 0.000000 35 H 8.257595 3.057096 4.236962 4.729414 0.000000 36 H 9.988278 2.501875 4.715127 4.538870 1.774128 37 H 9.058913 2.479464 4.852995 4.875062 1.772712 38 H 8.669433 4.038252 2.590202 3.468253 3.464098 39 H 10.533623 4.296511 4.529729 4.590442 3.534867 40 H 13.915552 4.479597 6.133071 4.638599 6.465427 41 H 13.016405 5.775433 6.598263 6.122231 5.566822 42 H 11.746154 4.901636 3.585896 2.547583 6.828767 43 H 6.629017 5.152922 4.678675 5.370260 5.910132 44 H 10.984901 6.968269 4.767686 5.189341 7.121369 45 H 4.580976 6.840415 5.934080 7.074827 6.670481 46 H 4.598005 5.564151 4.373517 5.917182 3.842700 47 H 2.671442 8.952579 7.697100 9.098733 8.168268 48 H 2.673004 8.039933 6.590037 8.252848 6.095090 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136758 4.686483 2.431169 0.000000 40 H 4.982725 6.165455 6.055316 4.945805 0.000000 41 H 4.509614 6.275370 4.785731 2.500557 4.291370 42 H 6.422508 7.178467 4.529586 5.371303 4.634890 43 H 6.812817 5.587280 6.673644 8.349923 9.327428 44 H 7.261958 8.341004 3.693475 4.687901 7.088114 45 H 7.980142 6.702313 7.475608 9.324007 11.166265 46 H 5.540308 4.967573 4.298656 6.001519 9.453418 47 H 9.715400 8.509959 8.816659 10.758856 13.264944 48 H 7.851239 7.238233 6.365943 8.066104 11.880340 41 42 43 44 45 41 H 0.000000 42 H 6.241027 0.000000 43 H 10.479566 7.593001 0.000000 44 H 5.807362 4.162743 9.320954 0.000000 45 H 11.662265 9.216771 2.261791 10.140041 0.000000 46 H 8.478392 7.876561 4.774540 7.340551 4.286961 47 H 13.210011 11.081691 4.705404 11.281271 2.454515 48 H 10.520673 10.016745 6.327685 8.865311 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424573611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3088 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2345 1731. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000275 -0.000001383 -0.000000905 2 9 0.000000198 -0.000001144 -0.000000253 3 9 -0.000000029 0.000000395 0.000000020 4 8 -0.000000067 0.000000614 0.000000246 5 7 -0.000000011 -0.000000571 0.000001463 6 7 0.000000064 -0.000000047 -0.000000610 7 7 -0.000000153 0.000000177 0.000001532 8 7 -0.000000009 -0.000000711 0.000002317 9 7 -0.000000277 0.000001283 -0.000000029 10 6 0.000000021 -0.000000016 0.000000032 11 6 0.000000069 -0.000000198 -0.000000754 12 6 0.000000062 -0.000000695 0.000000641 13 6 0.000000011 0.000000119 0.000000020 14 6 0.000000041 0.000000473 -0.000001271 15 6 0.000000268 -0.000000434 -0.000000782 16 6 0.000000038 -0.000000490 -0.000000028 17 6 -0.000000156 0.000000776 0.000000117 18 6 -0.000000010 -0.000000497 -0.000000773 19 6 0.000000063 -0.000000393 -0.000000126 20 6 -0.000000136 0.000000891 0.000000179 21 6 -0.000000174 -0.000000736 0.000001712 22 6 0.000000237 -0.000001176 -0.000000848 23 6 -0.000000084 0.000000303 0.000000003 24 6 0.000000068 -0.000000091 -0.000000555 25 6 -0.000000338 0.000000196 0.000002393 26 6 0.000000192 -0.000000407 -0.000000674 27 6 -0.000000056 0.000000641 -0.000000397 28 6 0.000000053 -0.000000101 -0.000000520 29 6 -0.000000191 0.000000994 -0.000000208 30 6 -0.000000149 0.000000612 -0.000000261 31 6 0.000000095 0.000001089 -0.000000292 32 1 0.000000161 -0.000000634 -0.000000919 33 1 0.000000048 -0.000000633 0.000000623 34 1 0.000000122 -0.000001139 0.000000423 35 1 -0.000000025 0.000000914 -0.000001095 36 1 0.000000012 0.000000652 -0.000001279 37 1 0.000000124 0.000000302 -0.000001818 38 1 -0.000000201 0.000000701 0.000000782 39 1 -0.000000199 0.000001238 0.000000286 40 1 0.000000147 -0.000000846 -0.000000241 41 1 -0.000000228 0.000001423 0.000000275 42 1 0.000000094 -0.000001431 0.000001547 43 1 0.000000324 -0.000001596 -0.000000929 44 1 -0.000000305 0.000000453 0.000002725 45 1 0.000000226 -0.000000998 -0.000000900 46 1 -0.000000115 0.000000913 -0.000000199 47 1 0.000000122 -0.000000360 -0.000000682 48 1 -0.000000223 0.000001568 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000028 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.23D-11 DEPred=-2.05D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.20115359D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 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0.00000 0.00000 0.00000 0.00000 0.01480 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.786830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756040 2.566276 2 9 0 -3.543386 -1.064383 1.751923 3 9 0 -7.013213 -1.084983 -1.384351 4 8 0 -0.862904 0.247602 -1.285228 5 7 0 -2.102865 2.038675 0.692619 6 7 0 1.537948 -1.033559 0.245869 7 7 0 -1.813323 2.731629 -0.432883 8 7 0 -3.461670 3.752074 0.709118 9 7 0 8.616644 1.011341 -1.643867 10 6 0 -1.550181 -0.226186 -0.152429 11 6 0 -0.892478 -1.580427 0.255451 12 6 0 -1.404843 0.801809 0.992782 13 6 0 -3.031913 -0.458065 -0.478801 14 6 0 -0.804408 -2.536405 -0.937993 15 6 0 0.471521 -1.408338 0.874428 16 6 0 -3.957969 -0.864482 0.476862 17 6 0 -3.518055 -0.274843 -1.772119 18 6 0 2.642584 -0.990281 1.071793 19 6 0 -5.295655 -1.082361 0.208404 20 6 0 -4.853715 -0.481109 -2.094473 21 6 0 -3.089154 2.662028 1.353767 22 6 0 2.397836 -1.348084 2.366205 23 6 0 -5.720259 -0.881240 -1.093545 24 6 0 3.937129 -0.570119 0.504539 25 6 0 -2.655609 3.746361 -0.377905 26 6 0 5.120679 -0.636276 1.247348 27 6 0 3.989580 -0.091499 -0.808267 28 6 0 6.324549 -0.230163 0.700007 29 6 0 5.189433 0.316256 -1.365529 30 6 0 6.364495 0.249924 -0.612534 31 6 0 7.610702 0.671254 -1.184027 32 1 0 -1.541914 -2.019580 1.017034 33 1 0 -0.345657 1.026709 1.126241 34 1 0 -1.811780 0.414568 1.925205 35 1 0 -0.142166 -2.124449 -1.698762 36 1 0 -1.790169 -2.697959 -1.378285 37 1 0 -0.409415 -3.502341 -0.615941 38 1 0 -1.040490 1.204223 -1.362703 39 1 0 -2.815915 0.030266 -2.537550 40 1 0 -5.977902 -1.396749 0.987567 41 1 0 -5.224069 -0.337094 -3.102021 42 1 0 -3.493220 2.294125 2.286048 43 1 0 3.083720 -1.388959 3.198417 44 1 0 -2.683379 4.505137 -1.146737 45 1 0 5.108768 -1.015628 2.262726 46 1 0 3.072972 -0.043725 -1.382679 47 1 0 7.237150 -0.285665 1.282017 48 1 0 5.221858 0.687838 -2.383235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729061 4.677216 0.000000 4 O 4.628545 4.258001 6.293800 0.000000 5 N 5.099218 3.581368 6.179204 2.942334 0.000000 6 N 2.557396 5.299916 8.705322 3.122454 4.784740 7 N 5.971791 4.709162 6.520021 2.792880 1.353061 8 N 7.173333 4.928730 6.355564 4.797116 2.186860 9 N 9.348711 12.794779 15.771949 9.517025 11.019187 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691360 2.938084 6.376877 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111508 6.391802 2.806188 5.027549 15 C 1.748212 4.124049 7.824825 3.030996 4.306091 16 C 5.219909 1.355589 3.584306 3.731102 3.451996 17 C 6.257887 3.611494 3.608715 2.749516 3.664705 18 C 2.536378 6.223688 9.963736 4.401857 5.642485 19 C 6.516372 2.335213 2.342410 4.863026 4.491017 20 C 7.393019 4.105111 2.352099 4.136722 4.656648 21 C 5.972015 3.775049 6.077468 4.213067 1.341063 22 C 1.717333 5.979628 10.134286 5.148941 5.875997 23 C 7.477735 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599892 11.123982 5.187701 6.581999 25 C 7.105375 5.335501 6.583580 4.034643 2.089913 26 C 4.708383 8.689298 12.424111 6.557320 7.722868 27 C 4.970608 8.015401 11.062565 4.887646 6.626326 28 C 6.081071 9.958845 13.526684 7.471874 8.727485 29 C 6.287750 9.374796 12.282850 6.053259 7.770477 30 C 6.763469 10.270549 13.466283 7.258638 8.752100 31 C 8.193880 11.663872 14.730356 8.484793 9.987243 32 H 2.772096 2.336312 6.047747 3.301753 4.109665 33 H 3.316586 3.871643 7.430924 2.586452 2.073617 34 H 3.412153 2.283808 6.344818 3.351883 2.059544 35 H 4.371213 4.959765 6.956338 2.513384 5.186005 36 H 4.780915 3.942150 5.466436 3.089467 5.179008 37 H 3.808038 4.623007 7.074194 3.836100 5.939946 38 H 5.232232 4.594775 6.396433 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330193 3.869902 40 H 6.911910 2.573242 2.606734 5.833754 5.187007 41 H 8.350655 5.187911 2.590514 4.760501 5.457608 42 H 5.866595 3.401085 6.105780 4.884755 2.130107 43 H 2.453445 6.790893 11.092440 6.193323 6.702863 44 H 8.044874 6.337302 7.074840 4.632485 3.131080 45 H 4.439775 8.667356 12.658926 7.060070 7.987594 46 H 4.895006 7.392136 10.139791 3.947846 5.952524 47 H 6.782489 10.818834 14.519686 8.513871 9.642916 48 H 7.109289 9.848823 12.403130 6.198690 8.058363 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606620 10.640023 12.606896 0.000000 10 C 3.216681 2.982712 4.496955 10.349889 0.000000 11 C 2.491210 4.462687 5.936507 10.037334 1.559777 12 C 3.547742 2.433840 3.607640 10.364653 1.545770 13 C 4.662615 3.414853 4.395579 11.798535 1.534867 14 C 3.024352 5.387507 7.022748 10.091630 2.551548 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503367 4.284758 4.648961 12.889419 2.569216 17 C 5.496462 3.706553 4.730304 12.203346 2.549174 18 C 1.379943 5.997647 7.738435 6.860809 4.434167 19 C 6.833880 5.204268 5.194803 14.190369 3.858991 20 C 6.829038 4.725098 5.264765 13.560274 3.840554 21 C 6.024523 2.196521 1.320053 12.195749 3.602616 22 C 2.309579 6.497139 7.943007 7.766669 4.815497 23 C 7.382331 5.362225 5.460625 14.471749 4.324852 24 C 2.457184 6.696864 8.571197 5.386514 5.537189 25 C 6.389261 1.319905 1.353287 11.668191 4.129642 26 C 3.741224 7.889635 9.654223 4.826546 6.828464 27 C 2.830049 6.464104 8.520366 4.829514 5.580073 28 C 4.874755 8.733877 10.565433 3.505536 7.920735 29 C 4.213306 7.466086 9.536801 3.508047 6.869371 30 C 5.067518 8.547973 10.515005 2.591444 7.942322 31 C 6.467560 9.675826 11.647869 1.157166 9.262363 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927068 2.737090 4.160666 9.380649 2.157690 34 H 4.017203 3.305957 3.916625 11.038408 2.189877 35 H 2.791848 5.289302 7.165927 9.303384 2.824368 36 H 4.060107 5.511329 6.982413 11.051299 2.769472 37 H 3.260341 6.392718 7.981139 10.143950 3.499911 38 H 3.774058 1.948026 4.079963 9.663152 1.941808 39 H 5.275914 3.568218 4.980934 11.509326 2.712315 40 H 7.561086 6.033647 5.737538 15.024118 4.719589 41 H 7.577487 5.307970 5.861068 13.982484 4.712732 42 H 6.367768 3.225841 2.147864 12.796038 4.009182 43 H 3.351606 7.358438 8.687287 7.734495 5.835517 44 H 7.101838 2.100456 2.148729 11.838255 4.965703 45 H 4.101072 8.320071 9.929606 5.628079 7.127257 46 H 2.447088 5.699173 7.841253 5.649220 4.787521 47 H 5.840707 9.693090 11.449729 3.485115 8.903840 48 H 4.842168 7.581209 9.713694 3.489397 7.188355 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839543 4.480426 17 C 3.565002 3.642735 1.393762 3.629643 4.919932 18 C 3.675779 4.427132 5.906566 4.279193 2.219739 19 C 4.431507 4.393605 2.446737 4.857959 5.814651 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902051 2.535277 3.618917 6.123392 5.429185 22 C 3.916048 4.579159 6.194221 4.752283 2.437154 23 C 5.061237 5.080180 2.790016 5.189351 6.518350 24 C 4.940432 5.536897 7.038968 5.331918 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157775 26 C 6.167117 6.686952 8.335233 6.594912 4.727560 27 C 5.213721 5.756872 7.038770 5.383002 4.116099 28 C 7.355700 7.803472 9.433182 7.669669 5.972977 29 C 6.573783 7.020104 8.305203 6.651811 5.500029 30 C 7.534404 7.952624 9.423992 7.698229 6.299844 31 C 8.913261 9.275537 10.725575 9.009089 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233313 3.104929 35 H 2.162840 4.171540 3.551870 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772057 3.757180 39 H 3.754304 3.879387 2.126868 3.632154 4.951607 40 H 5.141135 5.074106 3.422019 5.636633 6.450425 41 H 5.619713 5.714105 3.420740 5.390120 7.028475 42 H 5.089138 2.874172 3.928326 6.399857 5.605361 43 H 4.950542 5.459990 7.196491 5.791724 3.496411 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353196 6.880622 8.607993 6.893694 4.856506 46 H 4.557380 5.138927 6.185330 4.630905 3.704625 47 H 8.295848 8.714947 10.420359 8.640656 6.870245 48 H 7.035112 7.437987 8.547790 6.985725 6.129603 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736318 4.310490 6.802330 4.494547 4.988321 22 C 6.648289 7.298995 1.365074 7.994781 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800649 1.474503 9.251723 9.167427 25 C 4.866892 4.342548 7.253155 5.534452 5.064561 26 C 9.114142 9.158359 2.509401 10.477519 10.520474 27 C 8.087806 7.571473 2.481297 9.393137 8.944830 28 C 10.304481 10.148412 3.777945 11.661778 11.525003 29 C 9.405504 8.736994 3.759523 10.694413 10.101088 30 C 10.439442 9.964177 4.269389 11.764694 11.339259 31 C 11.787756 11.184372 5.703649 13.099163 12.550639 32 H 2.731915 3.837787 4.309580 3.952573 4.797540 33 H 4.128813 4.489837 3.605662 5.458304 5.741873 34 H 2.887870 4.129995 4.747976 4.162401 5.119903 35 H 4.569597 3.850072 4.088661 5.593003 5.005582 36 H 3.391544 3.002030 5.344936 4.173269 3.848722 37 H 4.554641 4.627864 4.298092 5.514634 5.573661 38 H 4.021843 2.914376 4.930279 5.079692 4.232791 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669596 4.803012 7.064689 4.355001 5.361141 43 H 7.567518 8.338520 2.208184 8.902140 9.583410 44 H 5.752691 4.892443 7.967897 6.315103 5.520074 45 H 9.242179 9.552529 2.738800 10.605504 10.886779 46 H 7.318857 6.606566 2.665639 8.581622 7.970591 47 H 11.238950 11.180443 4.653033 12.603911 12.554995 48 H 9.739563 8.813983 4.626657 10.975804 10.147266 21 22 23 24 25 21 C 0.000000 22 C 6.871178 0.000000 23 C 5.046464 8.836927 0.000000 24 C 7.780527 2.537804 9.793662 0.000000 25 C 2.088642 7.682501 5.596330 7.929369 0.000000 26 C 8.848248 3.028594 11.093500 1.398904 9.073016 27 C 7.897137 3.766952 9.746079 1.398316 7.685891 28 C 9.869649 4.409653 12.195005 2.419412 9.880176 29 C 9.023980 4.948623 10.978587 2.418901 8.618916 30 C 9.952691 5.211612 12.147107 2.795072 9.676901 31 C 11.175441 6.622374 13.421362 4.229350 10.747244 32 H 4.942144 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834567 6.119974 4.612876 3.872317 34 H 2.647508 4.585008 5.105700 6.003154 4.137295 35 H 6.396330 4.855750 5.746911 4.889900 6.521386 36 H 6.154748 5.777781 4.339027 6.393330 6.578678 37 H 7.004298 4.627600 5.941661 5.361515 7.592478 38 H 3.701544 5.678126 5.130482 5.604603 3.168738 39 H 4.705654 7.289024 3.369156 7.430907 4.301061 40 H 4.995262 8.488580 2.159434 9.961148 6.273255 41 H 5.779847 9.434884 2.139224 9.848306 5.540072 42 H 1.080634 6.926518 5.144346 8.160132 3.147575 43 H 7.610361 1.079206 9.807587 2.942072 8.491260 44 H 3.132766 8.509977 6.183732 8.503885 1.080562 45 H 9.030907 2.733201 11.338009 2.159268 9.483407 46 H 7.265055 4.026325 8.837757 2.141366 6.941971 47 H 10.739022 5.071800 13.186829 3.402283 10.811071 48 H 9.323922 5.888740 11.129027 3.401798 8.685068 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808577 6.135686 8.073646 7.512906 8.385550 33 H 5.714981 4.877191 6.800959 6.111537 6.975161 34 H 7.044342 6.433021 8.253281 7.736639 8.562634 35 H 6.212227 4.690117 7.152679 5.873162 7.011004 36 H 7.674914 6.365850 8.732581 7.602664 8.704880 37 H 6.501394 5.569739 7.601654 6.818406 7.743731 38 H 6.939727 5.223782 7.781776 6.292888 7.503816 39 H 8.818121 7.022821 9.700396 8.095741 9.382637 40 H 11.127637 10.211728 12.360983 11.540399 12.554147 41 H 11.225878 9.498050 12.158842 10.577490 11.867475 42 H 9.157806 8.441462 10.260416 9.624679 10.476406 43 H 2.919316 4.307843 4.252980 5.307673 5.288929 44 H 9.647232 8.109994 10.342934 8.920525 10.012804 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292607 3.274574 0.000000 34 H 9.925542 2.612026 1.778364 0.000000 35 H 8.257595 3.057096 4.236963 4.729414 0.000000 36 H 9.988278 2.501875 4.715127 4.538869 1.774128 37 H 9.058913 2.479464 4.852995 4.875062 1.772712 38 H 8.669435 4.038252 2.590202 3.468253 3.464099 39 H 10.533624 4.296512 4.529729 4.590442 3.534869 40 H 13.915552 4.479595 6.133071 4.638599 6.465425 41 H 13.016406 5.775434 6.598263 6.122231 5.566823 42 H 11.746157 4.901636 3.585896 2.547583 6.828768 43 H 6.629017 5.152922 4.678674 5.370261 5.910132 44 H 10.984905 6.968269 4.767686 5.189341 7.121370 45 H 4.580977 6.840412 5.934095 7.074840 6.670471 46 H 4.598005 5.564153 4.373503 5.917173 3.842712 47 H 2.671442 8.952578 7.697113 9.098745 8.168261 48 H 2.673004 8.039935 6.590029 8.252842 6.095098 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136760 4.686484 2.431167 0.000000 40 H 4.982721 6.165452 6.055317 4.945805 0.000000 41 H 4.509615 6.275371 4.785731 2.500557 4.291370 42 H 6.422509 7.178468 4.529586 5.371303 4.634894 43 H 6.812817 5.587281 6.673644 8.349923 9.327428 44 H 7.261958 8.341005 3.693475 4.687899 7.088116 45 H 7.980133 6.702299 7.475617 9.324009 11.166267 46 H 5.540317 4.967589 4.298644 6.001516 9.453415 47 H 9.715393 8.509948 8.816668 10.758858 13.264947 48 H 7.851246 7.238244 6.365936 8.066103 11.880338 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479566 7.593001 0.000000 44 H 5.807361 4.162743 9.320953 0.000000 45 H 11.662266 9.216789 2.261795 10.140061 0.000000 46 H 8.478390 7.876546 4.774538 7.340531 4.286961 47 H 13.210012 11.081707 4.705405 11.281291 2.454516 48 H 10.520672 10.016733 6.327683 8.865296 4.949701 46 47 48 46 H 0.000000 47 H 4.949699 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423618523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000337 -0.000001380 -0.000000998 2 9 0.000000172 -0.000001138 -0.000000248 3 9 -0.000000049 0.000000399 0.000000016 4 8 -0.000000161 0.000000689 0.000000312 5 7 -0.000000012 -0.000000443 0.000001183 6 7 0.000000005 -0.000000074 -0.000000657 7 7 -0.000000205 0.000000123 0.000001816 8 7 -0.000000232 -0.000000469 0.000002425 9 7 -0.000000084 0.000001360 -0.000000131 10 6 -0.000000038 0.000000021 -0.000000021 11 6 0.000000110 -0.000000211 -0.000000737 12 6 0.000000006 -0.000000577 0.000000606 13 6 -0.000000048 0.000000086 0.000000091 14 6 0.000000054 0.000000468 -0.000001246 15 6 0.000000011 -0.000000454 -0.000000784 16 6 0.000000111 -0.000000431 -0.000000226 17 6 -0.000000083 0.000000770 0.000000262 18 6 0.000000275 -0.000000417 -0.000000603 19 6 0.000000119 -0.000000377 -0.000000092 20 6 -0.000000128 0.000000889 0.000000160 21 6 0.000000013 -0.000000961 0.000001782 22 6 0.000000259 -0.000001202 -0.000000886 23 6 -0.000000091 0.000000290 0.000000006 24 6 0.000000090 -0.000000094 -0.000000560 25 6 -0.000000118 -0.000000054 0.000002189 26 6 0.000000052 -0.000000440 -0.000000715 27 6 -0.000000053 0.000000592 -0.000000238 28 6 0.000000098 -0.000000005 -0.000000691 29 6 0.000000008 0.000000991 -0.000000164 30 6 -0.000000005 0.000000669 -0.000000348 31 6 -0.000000397 0.000000911 -0.000000041 32 1 0.000000183 -0.000000640 -0.000000939 33 1 0.000000032 -0.000000646 0.000000639 34 1 0.000000143 -0.000001135 0.000000416 35 1 -0.000000035 0.000000899 -0.000001097 36 1 0.000000042 0.000000653 -0.000001272 37 1 0.000000126 0.000000313 -0.000001833 38 1 -0.000000169 0.000000632 0.000000781 39 1 -0.000000215 0.000001228 0.000000281 40 1 0.000000126 -0.000000842 -0.000000241 41 1 -0.000000231 0.000001419 0.000000280 42 1 0.000000056 -0.000001451 0.000001596 43 1 0.000000297 -0.000001602 -0.000000973 44 1 -0.000000327 0.000000510 0.000002699 45 1 0.000000222 -0.000000947 -0.000000911 46 1 -0.000000127 0.000000873 -0.000000238 47 1 0.000000090 -0.000000316 -0.000000670 48 1 -0.000000227 0.000001520 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.46D-11 DEPred=-1.79D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.67760005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000028 0.000004 NO Predicted change in Energy=-1.493109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756068 2.566264 2 9 0 -3.543384 -1.064377 1.751924 3 9 0 -7.013218 -1.084964 -1.384342 4 8 0 -0.862905 0.247601 -1.285232 5 7 0 -2.102856 2.038671 0.692624 6 7 0 1.537946 -1.033563 0.245864 7 7 0 -1.813316 2.731628 -0.432876 8 7 0 -3.461661 3.752069 0.709132 9 7 0 8.616639 1.011358 -1.643860 10 6 0 -1.550180 -0.226189 -0.152433 11 6 0 -0.892480 -1.580432 0.255441 12 6 0 -1.404834 0.801803 0.992780 13 6 0 -3.031914 -0.458062 -0.478801 14 6 0 -0.804411 -2.536406 -0.938007 15 6 0 0.471519 -1.408349 0.874419 16 6 0 -3.957969 -0.864474 0.476864 17 6 0 -3.518058 -0.274839 -1.772117 18 6 0 2.642583 -0.990291 1.071789 19 6 0 -5.295656 -1.082348 0.208409 20 6 0 -4.853719 -0.481100 -2.094469 21 6 0 -3.089143 2.662021 1.353777 22 6 0 2.397835 -1.348108 2.366197 23 6 0 -5.720263 -0.881227 -1.093539 24 6 0 3.937127 -0.570122 0.504539 25 6 0 -2.655603 3.746359 -0.377894 26 6 0 5.120668 -0.636226 1.247367 27 6 0 3.989587 -0.091548 -0.808284 28 6 0 6.324537 -0.230108 0.700028 29 6 0 5.189439 0.316211 -1.365544 30 6 0 6.364492 0.249931 -0.612530 31 6 0 7.610698 0.671266 -1.184020 32 1 0 -1.541917 -2.019587 1.017022 33 1 0 -0.345647 1.026701 1.126235 34 1 0 -1.811767 0.414560 1.925204 35 1 0 -0.142168 -2.124448 -1.698774 36 1 0 -1.790172 -2.697956 -1.378300 37 1 0 -0.409420 -3.502344 -0.615959 38 1 0 -1.040490 1.204223 -1.362705 39 1 0 -2.815918 0.030268 -2.537551 40 1 0 -5.977903 -1.396733 0.987573 41 1 0 -5.224075 -0.337083 -3.102016 42 1 0 -3.493206 2.294115 2.286057 43 1 0 3.083718 -1.388995 3.198409 44 1 0 -2.683375 4.505138 -1.146723 45 1 0 5.108751 -1.015536 2.262760 46 1 0 3.072986 -0.043812 -1.382709 47 1 0 7.237131 -0.285567 1.282053 48 1 0 5.221871 0.687757 -2.383264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628550 4.258001 6.293799 0.000000 5 N 5.099224 3.581361 6.179203 2.942333 0.000000 6 N 2.557395 5.299914 8.705322 3.122456 4.784732 7 N 5.971799 4.709156 6.520019 2.792881 1.353061 8 N 7.173338 4.928717 6.355555 4.797115 2.186860 9 N 9.348712 12.794772 15.771949 9.517022 11.019170 10 C 3.870991 2.881319 5.665676 1.407145 2.479750 11 C 2.835719 3.087567 6.355928 2.390869 3.841100 12 C 3.691365 2.938082 6.376878 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419274 2.910165 14 C 3.908875 4.111517 6.391807 2.806186 5.027549 15 C 1.748212 4.124049 7.824825 3.030999 4.306089 16 C 5.219909 1.355589 3.584306 3.731101 3.451992 17 C 6.257887 3.611493 3.608715 2.749515 3.664707 18 C 2.536378 6.223685 9.963736 4.401860 5.642478 19 C 6.516370 2.335213 2.342410 4.863025 4.491013 20 C 7.393018 4.105110 2.352099 4.136721 4.656649 21 C 5.972019 3.775037 6.077464 4.213066 1.341063 22 C 1.717333 5.979625 10.134284 5.148946 5.875996 23 C 7.477734 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599888 11.123983 5.187703 6.581988 25 C 7.105382 5.335491 6.583573 4.034642 2.089913 26 C 4.708383 8.689286 12.424108 6.557313 7.722830 27 C 4.970609 8.015405 11.062569 4.887656 6.626342 28 C 6.081072 9.958833 13.526681 7.471867 8.727449 29 C 6.287751 9.374798 12.282854 6.053266 7.770488 30 C 6.763470 10.270543 13.466283 7.258637 8.752085 31 C 8.193880 11.663866 14.730356 8.484792 9.987228 32 H 2.772095 2.336318 6.047744 3.301753 4.109665 33 H 3.316596 3.871643 7.430924 2.586451 2.073617 34 H 3.412154 2.283808 6.344822 3.351883 2.059544 35 H 4.371211 4.959772 6.956344 2.513383 5.186005 36 H 4.780913 3.942162 5.466443 3.089464 5.179009 37 H 3.808032 4.623017 7.074199 3.836099 5.939946 38 H 5.232239 4.594773 6.396431 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869906 40 H 6.911909 2.573242 2.606734 5.833754 5.187002 41 H 8.350654 5.187911 2.590514 4.760500 5.457610 42 H 5.866596 3.401071 6.105775 4.884753 2.130107 43 H 2.453444 6.790890 11.092438 6.193329 6.702865 44 H 8.044882 6.337292 7.074832 4.632485 3.131079 45 H 4.439776 8.667340 12.658922 7.060060 7.987539 46 H 4.895007 7.392147 10.139798 3.947868 5.952569 47 H 6.782489 10.818818 14.519682 8.513860 9.642866 48 H 7.109290 9.848830 12.403136 6.198702 8.058392 6 7 8 9 10 6 N 0.000000 7 N 5.086091 0.000000 8 N 6.936351 2.250005 0.000000 9 N 7.606619 10.640009 12.606879 0.000000 10 C 3.216678 2.982712 4.496953 10.349884 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547733 2.433840 3.607640 10.364638 1.545770 13 C 4.662614 3.414851 4.395574 11.798532 1.534867 14 C 3.024355 5.387507 7.022746 10.091632 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284754 4.648951 12.889414 2.569216 17 C 5.496462 3.706555 4.730303 12.203345 2.549174 18 C 1.379944 5.997644 7.738429 6.860809 4.434166 19 C 6.833880 5.204263 5.194791 14.190366 3.858991 20 C 6.829038 4.725099 5.264762 13.560274 3.840554 21 C 6.024514 2.196521 1.320054 12.195730 3.602614 22 C 2.309579 6.497142 7.943007 7.766670 4.815498 23 C 7.382331 5.362222 5.460617 14.471748 4.324852 24 C 2.457185 6.696857 8.571187 5.386514 5.537187 25 C 6.389256 1.319905 1.353287 11.668177 4.129640 26 C 3.741227 7.889600 9.654180 4.826546 6.828454 27 C 2.830046 6.464127 8.520389 4.829514 5.580079 28 C 4.874757 8.733843 10.565391 3.505536 7.920724 29 C 4.213303 7.466103 9.536820 3.508047 6.869374 30 C 5.067518 8.547961 10.514991 2.591444 7.942318 31 C 6.467559 9.675813 11.647854 1.157166 9.262358 32 H 3.324528 4.974928 6.090339 10.929921 2.141021 33 H 2.927057 2.737090 4.160667 9.380631 2.157689 34 H 4.017192 3.305957 3.916625 11.038390 2.189878 35 H 2.791851 5.289301 7.165926 9.303387 2.824369 36 H 4.060109 5.511329 6.982412 11.051301 2.769473 37 H 3.260345 6.392718 7.981137 10.143955 3.499912 38 H 3.774058 1.948027 4.079963 9.663146 1.941808 39 H 5.275915 3.568223 4.980938 11.509326 2.712315 40 H 7.561086 6.033641 5.737523 15.024114 4.719589 41 H 7.577488 5.307972 5.861068 13.982485 4.712732 42 H 6.367757 3.225841 2.147864 12.796018 4.009179 43 H 3.351606 7.358445 8.687292 7.734499 5.835518 44 H 7.101835 2.100456 2.148729 11.838242 4.965702 45 H 4.101078 8.320018 9.929540 5.628078 7.127243 46 H 2.447081 5.699228 7.841308 5.649219 4.787536 47 H 5.840710 9.693041 11.449668 3.485115 8.903826 48 H 4.842164 7.581245 9.713734 3.489397 7.188364 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839550 4.480426 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675779 4.427124 5.906565 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857967 5.814651 20 C 4.735190 4.803306 2.435136 4.685999 6.167029 21 C 4.902049 2.535276 3.618914 6.123391 5.429182 22 C 3.916048 4.579157 6.194220 4.752282 2.437154 23 C 5.061238 5.080182 2.790017 5.189356 6.518350 24 C 4.940432 5.536886 7.038966 5.331922 3.584672 25 C 5.646629 3.480457 4.222434 6.573719 6.157776 26 C 6.167121 6.686921 8.335226 6.594930 4.727562 27 C 5.213718 5.756881 7.038776 5.382989 4.116097 28 C 7.355703 7.803443 9.433174 7.669685 5.972979 29 C 6.573780 7.020109 8.305207 6.651800 5.500028 30 C 7.534404 7.952610 9.423990 7.698232 6.299844 31 C 8.913261 9.275522 10.725572 9.009092 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104923 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772055 3.757183 39 H 3.754301 3.879390 2.126869 3.632150 4.951606 40 H 5.141138 5.074106 3.422019 5.636642 6.450425 41 H 5.619711 5.714107 3.420740 5.390119 7.028473 42 H 5.089135 2.874171 3.928321 6.399855 5.605355 43 H 4.950541 5.459991 7.196490 5.791721 3.496411 44 H 6.496732 4.463947 5.020054 7.290913 7.000550 45 H 6.353204 6.880578 8.607982 6.893724 4.856512 46 H 4.557373 5.138958 6.185342 4.630873 3.704621 47 H 8.295853 8.714907 10.420348 8.640679 6.870248 48 H 7.035106 7.438003 8.547797 6.985704 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736309 4.310491 6.802321 4.494538 4.988320 22 C 6.648287 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800649 1.474503 9.251722 9.167428 25 C 4.866883 4.342548 7.253151 5.534442 5.064559 26 C 9.114133 9.158355 2.509402 10.477513 10.520472 27 C 8.087810 7.571479 2.481296 9.393140 8.944835 28 C 10.304473 10.148408 3.777946 11.661771 11.525000 29 C 9.405507 8.736998 3.759523 10.694416 10.101092 30 C 10.439439 9.964176 4.269390 11.764692 11.339260 31 C 11.787752 11.184372 5.703649 13.099160 12.550639 32 H 2.731916 3.837783 4.309580 3.952573 4.797536 33 H 4.128813 4.489837 3.605653 5.458304 5.741873 34 H 2.887871 4.129998 4.747964 4.162404 5.119907 35 H 4.569603 3.850073 4.088663 5.593010 5.005585 36 H 3.391554 3.002029 5.344938 4.173279 3.848723 37 H 4.554648 4.627863 4.298095 5.514641 5.573661 38 H 4.021841 2.914375 4.930281 5.079689 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669587 4.803012 7.064678 4.354991 5.361140 43 H 7.567516 8.338520 2.208185 8.902137 9.583410 44 H 5.752683 4.892442 7.967895 6.315093 5.520071 45 H 9.242167 9.552523 2.738802 10.605494 10.886775 46 H 7.318868 6.606577 2.665639 8.581631 7.970600 47 H 11.238938 11.180436 4.653034 12.603901 12.554990 48 H 9.739569 8.813991 4.626657 10.975810 10.147272 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046460 8.836926 0.000000 24 C 7.780515 2.537805 9.793662 0.000000 25 C 2.088642 7.682504 5.596324 7.929362 0.000000 26 C 8.848206 3.028593 11.093496 1.398904 9.072977 27 C 7.897155 3.766954 9.746084 1.398316 7.685917 28 C 9.869608 4.409653 12.195001 2.419412 9.880138 29 C 9.023993 4.948626 10.978590 2.418901 8.618936 30 C 9.952675 5.211613 12.147106 2.795073 9.676889 31 C 11.175424 6.622375 13.421361 4.229350 10.747231 32 H 4.942143 4.218151 4.817562 5.690651 6.035911 33 H 3.202002 3.834568 6.119974 4.612862 3.872318 34 H 2.647508 4.585000 5.105704 6.003139 4.137294 35 H 6.396328 4.855750 5.746917 4.889904 6.521385 36 H 6.154748 5.777780 4.339034 6.393333 6.578677 37 H 7.004296 4.627598 5.941665 5.361521 7.592477 38 H 3.701544 5.678131 5.130480 5.604602 3.168738 39 H 4.705657 7.289025 3.369156 7.430908 4.301065 40 H 4.995251 8.488578 2.159433 9.961146 6.273243 41 H 5.779849 9.434883 2.139224 9.848307 5.540072 42 H 1.080634 6.926512 5.144341 8.160117 3.147575 43 H 7.610362 1.079206 9.807585 2.942073 8.491267 44 H 3.132766 8.509981 6.183724 8.503879 1.080562 45 H 9.030843 2.733198 11.338003 2.159268 9.483348 46 H 7.265102 4.026328 8.837766 2.141366 6.942030 47 H 10.738964 5.071799 13.186823 3.402283 10.811015 48 H 9.323955 5.888743 11.129034 3.401798 8.685111 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135683 8.073650 7.512904 8.385550 33 H 5.714945 4.877201 6.800924 6.111541 6.975144 34 H 7.044308 6.433025 8.253248 7.736639 8.562617 35 H 6.212246 4.690102 7.152696 5.873150 7.011008 36 H 7.674931 6.365838 8.732595 7.602653 8.704883 37 H 6.501422 5.569720 7.601679 6.818391 7.743737 38 H 6.939711 5.223799 7.781761 6.292900 7.503812 39 H 8.818119 7.022827 9.700394 8.095746 9.382638 40 H 11.127630 10.211732 12.360976 11.540402 12.554145 41 H 11.225877 9.498055 12.158841 10.577495 11.867477 42 H 9.157762 8.441476 10.260374 9.624688 10.476388 43 H 2.919313 4.307848 4.252979 5.307678 5.288933 44 H 9.647195 8.110023 10.342897 8.920549 10.012794 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292589 3.274578 0.000000 34 H 9.925524 2.612028 1.778364 0.000000 35 H 8.257598 3.057096 4.236959 4.729413 0.000000 36 H 9.988281 2.501875 4.715126 4.538873 1.774128 37 H 9.058918 2.479464 4.852994 4.875062 1.772712 38 H 8.669430 4.038252 2.590201 3.468253 3.464098 39 H 10.533624 4.296507 4.529729 4.590445 3.534867 40 H 13.915549 4.479597 6.133072 4.638601 6.465434 41 H 13.016407 5.775429 6.598263 6.122234 5.566825 42 H 11.746138 4.901633 3.585897 2.547582 6.828765 43 H 6.629020 5.152921 4.678679 5.370255 5.910130 44 H 10.984894 6.968268 4.767687 5.189341 7.121369 45 H 4.580976 6.840421 5.934043 7.074793 6.670502 46 H 4.598005 5.564146 4.373539 5.917196 3.842676 47 H 2.671442 8.952583 7.697067 9.098702 8.168284 48 H 2.673004 8.039930 6.590047 8.252854 6.095075 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136754 4.686480 2.431168 0.000000 40 H 4.982733 6.165461 6.055314 4.945804 0.000000 41 H 4.509613 6.275369 4.785730 2.500557 4.291370 42 H 6.422508 7.178465 4.529586 5.371305 4.634883 43 H 6.812815 5.587277 6.673652 8.349925 9.327424 44 H 7.261956 8.341003 3.693475 4.687903 7.088104 45 H 7.980162 6.702346 7.475593 9.324005 11.166257 46 H 5.540289 4.967544 4.298683 6.001528 9.453424 47 H 9.715415 8.509985 8.816645 10.758853 13.264936 48 H 7.851226 7.238214 6.365959 8.066111 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479566 7.592998 0.000000 44 H 5.807360 4.162743 9.320962 0.000000 45 H 11.662264 9.216723 2.261784 10.140002 0.000000 46 H 8.478398 7.876587 4.774545 7.340594 4.286961 47 H 13.210010 11.081648 4.705402 11.281234 2.454515 48 H 10.520679 10.016761 6.327690 8.865345 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8427055887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2831 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000001371 -0.000000907 2 9 0.000000220 -0.000001146 -0.000000255 3 9 -0.000000061 0.000000390 -0.000000001 4 8 -0.000000022 0.000000531 0.000000148 5 7 -0.000000066 -0.000000614 0.000001624 6 7 0.000000135 -0.000000045 -0.000000525 7 7 -0.000000117 0.000000140 0.000001461 8 7 0.000000125 -0.000000738 0.000002228 9 7 -0.000000183 0.000001288 -0.000000059 10 6 0.000000074 -0.000000059 0.000000231 11 6 0.000000081 -0.000000157 -0.000000756 12 6 0.000000091 -0.000000686 0.000000563 13 6 0.000000085 0.000000121 -0.000000053 14 6 0.000000037 0.000000447 -0.000001292 15 6 0.000000358 -0.000000453 -0.000000738 16 6 0.000000015 -0.000000540 0.000000152 17 6 -0.000000270 0.000000803 -0.000000054 18 6 -0.000000061 -0.000000510 -0.000000865 19 6 -0.000000102 -0.000000397 -0.000000259 20 6 -0.000000197 0.000000877 0.000000209 21 6 -0.000000148 -0.000000745 0.000001569 22 6 0.000000233 -0.000001154 -0.000000871 23 6 0.000000090 0.000000324 0.000000089 24 6 -0.000000040 -0.000000075 -0.000000649 25 6 -0.000000500 0.000000305 0.000002539 26 6 0.000000335 -0.000000383 -0.000000657 27 6 0.000000005 0.000000714 -0.000000530 28 6 0.000000057 -0.000000076 -0.000000658 29 6 -0.000000142 0.000000967 -0.000000058 30 6 -0.000000017 0.000000643 -0.000000334 31 6 -0.000000269 0.000001016 -0.000000163 32 1 0.000000169 -0.000000634 -0.000000905 33 1 0.000000034 -0.000000627 0.000000627 34 1 0.000000092 -0.000001159 0.000000430 35 1 -0.000000020 0.000000931 -0.000001097 36 1 -0.000000023 0.000000652 -0.000001291 37 1 0.000000116 0.000000298 -0.000001816 38 1 -0.000000188 0.000000805 0.000000780 39 1 -0.000000174 0.000001239 0.000000300 40 1 0.000000196 -0.000000844 -0.000000231 41 1 -0.000000217 0.000001420 0.000000286 42 1 0.000000067 -0.000001393 0.000001568 43 1 0.000000373 -0.000001588 -0.000000892 44 1 -0.000000303 0.000000432 0.000002734 45 1 0.000000219 -0.000001047 -0.000000844 46 1 -0.000000072 0.000000926 -0.000000163 47 1 0.000000085 -0.000000394 -0.000000666 48 1 -0.000000258 0.000001563 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002734 RMS 0.000000747 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 0.000000060 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= -7.87D-11 DEPred=-1.49D-11 R= 5.27D+00 Trust test= 5.27D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.55478638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55692 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.859371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741704 -1.756037 2.566278 2 9 0 -3.543386 -1.064387 1.751922 3 9 0 -7.013212 -1.084987 -1.384353 4 8 0 -0.862904 0.247603 -1.285226 5 7 0 -2.102868 2.038676 0.692619 6 7 0 1.537948 -1.033558 0.245870 7 7 0 -1.813325 2.731629 -0.432883 8 7 0 -3.461670 3.752076 0.709117 9 7 0 8.616646 1.011336 -1.643869 10 6 0 -1.550181 -0.226186 -0.152428 11 6 0 -0.892478 -1.580425 0.255452 12 6 0 -1.404845 0.801810 0.992782 13 6 0 -3.031913 -0.458066 -0.478802 14 6 0 -0.804408 -2.536404 -0.937992 15 6 0 0.471521 -1.408336 0.874429 16 6 0 -3.957969 -0.864484 0.476861 17 6 0 -3.518055 -0.274843 -1.772119 18 6 0 2.642585 -0.990280 1.071793 19 6 0 -5.295654 -1.082365 0.208402 20 6 0 -4.853715 -0.481110 -2.094473 21 6 0 -3.089155 2.662030 1.353766 22 6 0 2.397837 -1.348081 2.366206 23 6 0 -5.720259 -0.881243 -1.093546 24 6 0 3.937129 -0.570119 0.504539 25 6 0 -2.655610 3.746362 -0.377906 26 6 0 5.120680 -0.636280 1.247347 27 6 0 3.989580 -0.091495 -0.808266 28 6 0 6.324551 -0.230169 0.700005 29 6 0 5.189433 0.316258 -1.365528 30 6 0 6.364496 0.249921 -0.612535 31 6 0 7.610703 0.671250 -1.184028 32 1 0 -1.541913 -2.019579 1.017035 33 1 0 -0.345659 1.026710 1.126244 34 1 0 -1.811784 0.414569 1.925205 35 1 0 -0.142166 -2.124449 -1.698761 36 1 0 -1.790168 -2.697958 -1.378284 37 1 0 -0.409415 -3.502340 -0.615940 38 1 0 -1.040491 1.204224 -1.362702 39 1 0 -2.815915 0.030268 -2.537550 40 1 0 -5.977901 -1.396755 0.987565 41 1 0 -5.224069 -0.337094 -3.102021 42 1 0 -3.493222 2.294128 2.286048 43 1 0 3.083721 -1.388956 3.198418 44 1 0 -2.683379 4.505138 -1.146737 45 1 0 5.108770 -1.015635 2.262723 46 1 0 3.072972 -0.043717 -1.382677 47 1 0 7.237152 -0.285674 1.282013 48 1 0 5.221858 0.687844 -2.383233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729062 4.677216 0.000000 4 O 4.628544 4.258001 6.293800 0.000000 5 N 5.099218 3.581371 6.179205 2.942334 0.000000 6 N 2.557396 5.299915 8.705321 3.122454 4.784741 7 N 5.971790 4.709164 6.520022 2.792880 1.353061 8 N 7.173333 4.928736 6.355568 4.797117 2.186860 9 N 9.348711 12.794780 15.771949 9.517025 11.019191 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087561 6.355928 2.390868 3.841100 12 C 3.691360 2.938085 6.376877 2.406277 1.451610 13 C 5.019704 2.367564 4.130835 2.419275 2.910167 14 C 3.908879 4.111505 6.391800 2.806188 5.027549 15 C 1.748212 4.124048 7.824825 3.030996 4.306092 16 C 5.219909 1.355589 3.584306 3.731102 3.451998 17 C 6.257888 3.611494 3.608715 2.749517 3.664704 18 C 2.536378 6.223688 9.963736 4.401857 5.642487 19 C 6.516372 2.335213 2.342410 4.863026 4.491019 20 C 7.393020 4.105111 2.352099 4.136723 4.656647 21 C 5.972016 3.775055 6.077471 4.213068 1.341063 22 C 1.717333 5.979628 10.134286 5.148941 5.875998 23 C 7.477736 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599893 11.123982 5.187701 6.582002 25 C 7.105375 5.335506 6.583583 4.034643 2.089914 26 C 4.708383 8.689299 12.424111 6.557321 7.722873 27 C 4.970608 8.015401 11.062565 4.887645 6.626327 28 C 6.081071 9.958846 13.526684 7.471874 8.727490 29 C 6.287750 9.374796 12.282850 6.053259 7.770479 30 C 6.763469 10.270550 13.466283 7.258638 8.752104 31 C 8.193879 11.663873 14.730356 8.484793 9.987247 32 H 2.772095 2.336310 6.047747 3.301753 4.109665 33 H 3.316585 3.871643 7.430924 2.586453 2.073617 34 H 3.412155 2.283809 6.344817 3.351883 2.059544 35 H 4.371213 4.959762 6.956336 2.513384 5.186006 36 H 4.780916 3.942146 5.466434 3.089467 5.179008 37 H 3.808038 4.623003 7.074192 3.836100 5.939947 38 H 5.232231 4.594776 6.396433 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330194 3.869901 40 H 6.911910 2.573242 2.606735 5.833754 5.187009 41 H 8.350656 5.187911 2.590514 4.760502 5.457607 42 H 5.866597 3.401092 6.105783 4.884756 2.130107 43 H 2.453445 6.790894 11.092441 6.193322 6.702864 44 H 8.044873 6.337306 7.074843 4.632485 3.131080 45 H 4.439775 8.667358 12.658927 7.060071 7.987600 46 H 4.895006 7.392135 10.139791 3.947845 5.952523 47 H 6.782489 10.818836 14.519687 8.513872 9.642923 48 H 7.109289 9.848823 12.403130 6.198690 8.058363 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640027 12.606899 0.000000 10 C 3.216681 2.982711 4.496956 10.349890 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559777 12 C 3.547744 2.433841 3.607640 10.364656 1.545770 13 C 4.662615 3.414853 4.395581 11.798536 1.534867 14 C 3.024352 5.387506 7.022749 10.091629 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503367 4.284760 4.648966 12.889419 2.569216 17 C 5.496462 3.706552 4.730305 12.203346 2.549174 18 C 1.379943 5.997648 7.738437 6.860808 4.434168 19 C 6.833880 5.204269 5.194808 14.190369 3.858991 20 C 6.829038 4.725097 5.264767 13.560274 3.840554 21 C 6.024524 2.196521 1.320053 12.195753 3.602617 22 C 2.309579 6.497139 7.943008 7.766668 4.815497 23 C 7.382331 5.362225 5.460629 14.471749 4.324852 24 C 2.457184 6.696866 8.571199 5.386513 5.537190 25 C 6.389262 1.319905 1.353286 11.668195 4.129643 26 C 3.741224 7.889640 9.654228 4.826545 6.828466 27 C 2.830050 6.464105 8.520365 4.829514 5.580074 28 C 4.874755 8.733882 10.565438 3.505535 7.920736 29 C 4.213306 7.466087 9.536802 3.508046 6.869371 30 C 5.067518 8.547976 10.515008 2.591443 7.942323 31 C 6.467559 9.675829 11.647872 1.157166 9.262364 32 H 3.324527 4.974927 6.090343 10.929921 2.141021 33 H 2.927070 2.737091 4.160666 9.380654 2.157690 34 H 4.017206 3.305957 3.916625 11.038413 2.189877 35 H 2.791848 5.289301 7.165928 9.303383 2.824368 36 H 4.060106 5.511328 6.982414 11.051297 2.769472 37 H 3.260341 6.392718 7.981140 10.143948 3.499911 38 H 3.774059 1.948025 4.079963 9.663154 1.941808 39 H 5.275915 3.568215 4.980934 11.509326 2.712315 40 H 7.561085 6.033649 5.737544 15.024118 4.719589 41 H 7.577487 5.307969 5.861069 13.982483 4.712733 42 H 6.367770 3.225841 2.147864 12.796042 4.009184 43 H 3.351606 7.358439 8.687288 7.734494 5.835517 44 H 7.101839 2.100456 2.148729 11.838258 4.965703 45 H 4.101071 8.320077 9.929613 5.628078 7.127259 46 H 2.447089 5.699171 7.841249 5.649219 4.787520 47 H 5.840706 9.693097 11.449736 3.485114 8.903842 48 H 4.842168 7.581208 9.713692 3.489397 7.188356 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901638 3.874055 2.487047 0.000000 16 C 3.155762 3.092112 1.391419 3.839541 4.480426 17 C 3.565003 3.642735 1.393762 3.629643 4.919933 18 C 3.675779 4.427134 5.906566 4.279193 2.219739 19 C 4.431506 4.393605 2.446737 4.857957 5.814651 20 C 4.735192 4.803304 2.435136 4.685997 6.167031 21 C 4.902052 2.535277 3.618919 6.123393 5.429186 22 C 3.916048 4.579161 6.194222 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189349 6.518350 24 C 4.940432 5.536900 7.038968 5.331918 3.584671 25 C 5.646631 3.480458 4.222439 6.573720 6.157776 26 C 6.167117 6.686957 8.335235 6.594910 4.727559 27 C 5.213722 5.756874 7.038771 5.383004 4.116099 28 C 7.355700 7.803477 9.433183 7.669668 5.972977 29 C 6.573783 7.020106 8.305203 6.651812 5.500030 30 C 7.534404 7.952628 9.423993 7.698228 6.299844 31 C 8.913261 9.275540 10.725576 9.009088 7.715558 32 H 1.092992 2.824820 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580823 34 H 2.759203 1.088562 2.833629 4.233313 3.104931 35 H 2.162840 4.171541 3.551869 1.089514 2.740572 36 H 2.173435 4.244856 2.714427 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717002 38 H 3.224066 2.417230 2.740484 3.772057 3.757180 39 H 3.754305 3.879387 2.126869 3.632156 4.951608 40 H 5.141133 5.074106 3.422019 5.636630 6.450425 41 H 5.619714 5.714105 3.420740 5.390120 7.028475 42 H 5.089141 2.874172 3.928329 6.399859 5.605363 43 H 4.950542 5.459991 7.196491 5.791724 3.496411 44 H 6.496733 4.463948 5.020060 7.290914 7.000549 45 H 6.353196 6.880627 8.607994 6.893691 4.856506 46 H 4.557381 5.138926 6.185329 4.630908 3.704626 47 H 8.295848 8.714952 10.420360 8.640654 6.870244 48 H 7.035112 7.437988 8.547790 6.985726 6.129603 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736322 4.310491 6.802332 4.494551 4.988322 22 C 6.648290 7.298996 1.365074 7.994781 8.557704 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900633 7.800649 1.474503 9.251723 9.167427 25 C 4.866895 4.342549 7.253156 5.534455 5.064562 26 C 9.114143 9.158360 2.509401 10.477520 10.520475 27 C 8.087806 7.571473 2.481297 9.393137 8.944830 28 C 10.304483 10.148412 3.777945 11.661778 11.525003 29 C 9.405505 8.736994 3.759523 10.694413 10.101088 30 C 10.439443 9.964177 4.269389 11.764694 11.339259 31 C 11.787756 11.184372 5.703648 13.099163 12.550639 32 H 2.731914 3.837788 4.309580 3.952572 4.797541 33 H 4.128813 4.489837 3.605664 5.458304 5.741873 34 H 2.887869 4.129994 4.747980 4.162400 5.119902 35 H 4.569595 3.850071 4.088660 5.593000 5.005581 36 H 3.391540 3.002030 5.344936 4.173265 3.848721 37 H 4.554638 4.627864 4.298092 5.514631 5.573660 38 H 4.021844 2.914375 4.930280 5.079693 4.232791 39 H 3.345377 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406048 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669602 4.803014 7.064692 4.355006 5.361143 43 H 7.567519 8.338521 2.208184 8.902141 9.583411 44 H 5.752694 4.892443 7.967897 6.315107 5.520075 45 H 9.242181 9.552530 2.738800 10.605505 10.886780 46 H 7.318857 6.606566 2.665640 8.581621 7.970591 47 H 11.238952 11.180444 4.653033 12.603912 12.554996 48 H 9.739563 8.813983 4.626657 10.975804 10.147265 21 22 23 24 25 21 C 0.000000 22 C 6.871179 0.000000 23 C 5.046467 8.836928 0.000000 24 C 7.780530 2.537804 9.793662 0.000000 25 C 2.088642 7.682501 5.596333 7.929371 0.000000 26 C 8.848253 3.028594 11.093500 1.398904 9.073020 27 C 7.897138 3.766952 9.746079 1.398316 7.685890 28 C 9.869654 4.409653 12.195005 2.419412 9.880181 29 C 9.023981 4.948623 10.978587 2.418900 8.618916 30 C 9.952695 5.211611 12.147107 2.795072 9.676904 31 C 11.175445 6.622373 13.421362 4.229349 10.747247 32 H 4.942146 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834568 6.119973 4.612879 3.872318 34 H 2.647509 4.585011 5.105699 6.003158 4.137295 35 H 6.396331 4.855750 5.746909 4.889900 6.521386 36 H 6.154749 5.777781 4.339025 6.393329 6.578678 37 H 7.004299 4.627600 5.941659 5.361515 7.592479 38 H 3.701544 5.678126 5.130482 5.604604 3.168738 39 H 4.705654 7.289024 3.369156 7.430907 4.301060 40 H 4.995267 8.488581 2.159434 9.961148 6.273259 41 H 5.779848 9.434885 2.139223 9.848306 5.540072 42 H 1.080634 6.926520 5.144349 8.160135 3.147575 43 H 7.610363 1.079206 9.807588 2.942072 8.491260 44 H 3.132766 8.509976 6.183734 8.503886 1.080562 45 H 9.030913 2.733201 11.338010 2.159268 9.483414 46 H 7.265053 4.026325 8.837757 2.141366 6.941968 47 H 10.739029 5.071800 13.186830 3.402283 10.811077 48 H 9.323922 5.888740 11.129027 3.401797 8.685066 26 27 28 29 30 26 C 0.000000 27 C 2.408677 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808576 6.135686 8.073645 7.512907 8.385549 33 H 5.714987 4.877193 6.800965 6.111540 6.975166 34 H 7.044348 6.433023 8.253287 7.736642 8.562639 35 H 6.212225 4.690118 7.152678 5.873163 7.011003 36 H 7.674912 6.365851 8.732579 7.602664 8.704879 37 H 6.501391 5.569741 7.601652 6.818407 7.743730 38 H 6.939729 5.223782 7.781779 6.292888 7.503817 39 H 8.818122 7.022821 9.700397 8.095741 9.382637 40 H 11.127637 10.211728 12.360984 11.540399 12.554148 41 H 11.225879 9.498050 12.158842 10.577490 11.867475 42 H 9.157811 8.441463 10.260422 9.624680 10.476410 43 H 2.919316 4.307842 4.252980 5.307672 5.288929 44 H 9.647236 8.109993 10.342939 8.920525 10.012806 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292611 3.274573 0.000000 34 H 9.925546 2.612025 1.778364 0.000000 35 H 8.257593 3.057096 4.236964 4.729414 0.000000 36 H 9.988277 2.501876 4.715127 4.538868 1.774128 37 H 9.058911 2.479464 4.852995 4.875062 1.772712 38 H 8.669437 4.038252 2.590203 3.468254 3.464099 39 H 10.533624 4.296513 4.529729 4.590441 3.534870 40 H 13.915553 4.479594 6.133071 4.638598 6.465422 41 H 13.016406 5.775435 6.598263 6.122229 5.566823 42 H 11.746161 4.901639 3.585895 2.547584 6.828770 43 H 6.629016 5.152922 4.678675 5.370264 5.910132 44 H 10.984908 6.968270 4.767687 5.189341 7.121370 45 H 4.580976 6.840411 5.934101 7.074847 6.670468 46 H 4.598004 5.564154 4.373504 5.917174 3.842715 47 H 2.671442 8.952577 7.697119 9.098752 8.168258 48 H 2.673004 8.039935 6.590031 8.252844 6.095100 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807042 0.000000 39 H 3.136761 4.686485 2.431167 0.000000 40 H 4.982717 6.165448 6.055317 4.945805 0.000000 41 H 4.509615 6.275371 4.785731 2.500558 4.291370 42 H 6.422510 7.178470 4.529587 5.371304 4.634901 43 H 6.812818 5.587282 6.673644 8.349924 9.327428 44 H 7.261958 8.341005 3.693475 4.687898 7.088121 45 H 7.980131 6.702295 7.475619 9.324010 11.166268 46 H 5.540320 4.967593 4.298643 6.001516 9.453415 47 H 9.715391 8.509945 8.816671 10.758859 13.264947 48 H 7.851248 7.238246 6.365936 8.066102 11.880338 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479567 7.593003 0.000000 44 H 5.807361 4.162742 9.320953 0.000000 45 H 11.662266 9.216796 2.261795 10.140066 0.000000 46 H 8.478390 7.876545 4.774538 7.340526 4.286961 47 H 13.210013 11.081715 4.705405 11.281297 2.454516 48 H 10.520672 10.016734 6.327682 8.865294 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422056555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2133 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 1207. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000445 -0.000001368 -0.000001002 2 9 0.000000142 -0.000001131 -0.000000247 3 9 -0.000000066 0.000000398 0.000000018 4 8 -0.000000226 0.000000771 0.000000372 5 7 -0.000000078 -0.000000387 0.000001062 6 7 -0.000000052 -0.000000091 -0.000000745 7 7 -0.000000166 0.000000184 0.000001797 8 7 -0.000000349 -0.000000473 0.000002511 9 7 -0.000000132 0.000001359 -0.000000120 10 6 -0.000000089 0.000000057 -0.000000200 11 6 0.000000103 -0.000000238 -0.000000720 12 6 0.000000001 -0.000000593 0.000000615 13 6 -0.000000152 0.000000077 0.000000176 14 6 0.000000065 0.000000489 -0.000001233 15 6 -0.000000078 -0.000000451 -0.000000837 16 6 0.000000170 -0.000000367 -0.000000417 17 6 0.000000021 0.000000756 0.000000428 18 6 0.000000331 -0.000000402 -0.000000499 19 6 0.000000240 -0.000000373 0.000000008 20 6 -0.000000066 0.000000909 0.000000121 21 6 0.000000003 -0.000000942 0.000001950 22 6 0.000000279 -0.000001218 -0.000000854 23 6 -0.000000194 0.000000268 -0.000000020 24 6 0.000000189 -0.000000108 -0.000000446 25 6 0.000000021 -0.000000187 0.000002092 26 6 -0.000000072 -0.000000494 -0.000000724 27 6 -0.000000147 0.000000548 -0.000000102 28 6 0.000000059 -0.000000045 -0.000000565 29 6 -0.000000015 0.000001027 -0.000000300 30 6 -0.000000014 0.000000667 -0.000000324 31 6 -0.000000157 0.000000967 -0.000000127 32 1 0.000000189 -0.000000648 -0.000000949 33 1 0.000000054 -0.000000641 0.000000651 34 1 0.000000157 -0.000001134 0.000000417 35 1 -0.000000046 0.000000882 -0.000001091 36 1 0.000000079 0.000000653 -0.000001259 37 1 0.000000132 0.000000318 -0.000001834 38 1 -0.000000152 0.000000537 0.000000810 39 1 -0.000000232 0.000001226 0.000000277 40 1 0.000000089 -0.000000845 -0.000000243 41 1 -0.000000245 0.000001418 0.000000266 42 1 0.000000074 -0.000001478 0.000001567 43 1 0.000000248 -0.000001603 -0.000001018 44 1 -0.000000322 0.000000521 0.000002688 45 1 0.000000223 -0.000000906 -0.000000978 46 1 -0.000000173 0.000000859 -0.000000279 47 1 0.000000116 -0.000000293 -0.000000672 48 1 -0.000000209 0.000001525 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000745 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 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= 6.59D-11 DEPred=-1.86D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.36911343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55692 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000039 0.000004 NO Predicted change in Energy=-2.848260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756075 2.566260 2 9 0 -3.543384 -1.064375 1.751925 3 9 0 -7.013220 -1.084958 -1.384340 4 8 0 -0.862906 0.247601 -1.285234 5 7 0 -2.102854 2.038670 0.692626 6 7 0 1.537946 -1.033564 0.245863 7 7 0 -1.813315 2.731628 -0.432874 8 7 0 -3.461659 3.752067 0.709135 9 7 0 8.616638 1.011363 -1.643858 10 6 0 -1.550180 -0.226189 -0.152434 11 6 0 -0.892480 -1.580433 0.255438 12 6 0 -1.404832 0.801802 0.992780 13 6 0 -3.031914 -0.458061 -0.478801 14 6 0 -0.804412 -2.536406 -0.938010 15 6 0 0.471519 -1.408352 0.874417 16 6 0 -3.957969 -0.864472 0.476865 17 6 0 -3.518058 -0.274838 -1.772117 18 6 0 2.642582 -0.990293 1.071788 19 6 0 -5.295657 -1.082344 0.208410 20 6 0 -4.853720 -0.481097 -2.094468 21 6 0 -3.089140 2.662019 1.353779 22 6 0 2.397834 -1.348115 2.366195 23 6 0 -5.720264 -0.881223 -1.093537 24 6 0 3.937126 -0.570122 0.504539 25 6 0 -2.655602 3.746359 -0.377890 26 6 0 5.120665 -0.636212 1.247372 27 6 0 3.989588 -0.091560 -0.808288 28 6 0 6.324534 -0.230093 0.700034 29 6 0 5.189441 0.316200 -1.365548 30 6 0 6.364491 0.249933 -0.612529 31 6 0 7.610697 0.671269 -1.184019 32 1 0 -1.541917 -2.019589 1.017018 33 1 0 -0.345644 1.026699 1.126233 34 1 0 -1.811764 0.414558 1.925204 35 1 0 -0.142169 -2.124448 -1.698778 36 1 0 -1.790173 -2.697956 -1.378304 37 1 0 -0.409421 -3.502344 -0.615964 38 1 0 -1.040490 1.204222 -1.362705 39 1 0 -2.815919 0.030268 -2.537551 40 1 0 -5.977904 -1.396728 0.987575 41 1 0 -5.224076 -0.337080 -3.102015 42 1 0 -3.493203 2.294111 2.286060 43 1 0 3.083718 -1.389005 3.198406 44 1 0 -2.683374 4.505138 -1.146719 45 1 0 5.108746 -1.015511 2.262770 46 1 0 3.072989 -0.043835 -1.382718 47 1 0 7.237126 -0.285541 1.282063 48 1 0 5.221874 0.687735 -2.383271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416283 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628552 4.258001 6.293798 0.000000 5 N 5.099225 3.581359 6.179202 2.942334 0.000000 6 N 2.557395 5.299914 8.705323 3.122456 4.784730 7 N 5.971801 4.709154 6.520018 2.792881 1.353061 8 N 7.173340 4.928713 6.355552 4.797115 2.186860 9 N 9.348712 12.794771 15.771949 9.517021 11.019166 10 C 3.870992 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087569 6.355928 2.390869 3.841099 12 C 3.691366 2.938082 6.376879 2.406276 1.451610 13 C 5.019704 2.367564 4.130835 2.419274 2.910164 14 C 3.908874 4.111520 6.391808 2.806186 5.027549 15 C 1.748212 4.124050 7.824825 3.030999 4.306089 16 C 5.219909 1.355589 3.584306 3.731101 3.451990 17 C 6.257887 3.611493 3.608715 2.749515 3.664707 18 C 2.536378 6.223685 9.963736 4.401861 5.642477 19 C 6.516370 2.335213 2.342410 4.863025 4.491012 20 C 7.393018 4.105110 2.352099 4.136721 4.656649 21 C 5.972020 3.775033 6.077462 4.213066 1.341063 22 C 1.717333 5.979624 10.134283 5.148948 5.875996 23 C 7.477734 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599887 11.123983 5.187703 6.581985 25 C 7.105384 5.335488 6.583570 4.034643 2.089913 26 C 4.708383 8.689283 12.424107 6.557312 7.722821 27 C 4.970609 8.015406 11.062570 4.887659 6.626347 28 C 6.081072 9.958831 13.526680 7.471865 8.727440 29 C 6.287751 9.374799 12.282855 6.053268 7.770491 30 C 6.763470 10.270542 13.466283 7.258637 8.752082 31 C 8.193881 11.663865 14.730356 8.484791 9.987224 32 H 2.772095 2.336320 6.047744 3.301753 4.109665 33 H 3.316600 3.871643 7.430925 2.586450 2.073617 34 H 3.412154 2.283808 6.344823 3.351883 2.059544 35 H 4.371210 4.959775 6.956346 2.513383 5.186005 36 H 4.780912 3.942165 5.466445 3.089464 5.179010 37 H 3.808030 4.623020 7.074201 3.836099 5.939946 38 H 5.232241 4.594772 6.396430 0.976045 2.459533 39 H 6.472757 4.486318 4.493435 2.330191 3.869907 40 H 6.911909 2.573242 2.606734 5.833753 5.187000 41 H 8.350653 5.187911 2.590514 4.760499 5.457611 42 H 5.866596 3.401065 6.105773 4.884752 2.130106 43 H 2.453444 6.790889 11.092437 6.193331 6.702866 44 H 8.044884 6.337289 7.074829 4.632485 3.131079 45 H 4.439776 8.667336 12.658921 7.060057 7.987524 46 H 4.895007 7.392150 10.139800 3.947874 5.952581 47 H 6.782489 10.818814 14.519680 8.513857 9.642852 48 H 7.109290 9.848831 12.403138 6.198705 8.058399 6 7 8 9 10 6 N 0.000000 7 N 5.086090 0.000000 8 N 6.936350 2.250005 0.000000 9 N 7.606619 10.640005 12.606875 0.000000 10 C 3.216678 2.982712 4.496953 10.349882 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547731 2.433840 3.607639 10.364633 1.545770 13 C 4.662613 3.414851 4.395572 11.798531 1.534867 14 C 3.024356 5.387507 7.022745 10.091633 2.551549 15 C 1.293372 4.906007 6.490542 8.862262 2.557185 16 C 5.503366 4.284752 4.648947 12.889413 2.569217 17 C 5.496461 3.706556 4.730302 12.203344 2.549173 18 C 1.379944 5.997643 7.738428 6.860809 4.434166 19 C 6.833880 5.204262 5.194787 14.190365 3.858991 20 C 6.829038 4.725099 5.264761 13.560274 3.840553 21 C 6.024512 2.196522 1.320053 12.195726 3.602614 22 C 2.309579 6.497143 7.943007 7.766671 4.815498 23 C 7.382331 5.362222 5.460614 14.471748 4.324852 24 C 2.457185 6.696855 8.571185 5.386514 5.537186 25 C 6.389255 1.319905 1.353287 11.668174 4.129640 26 C 3.741228 7.889591 9.654169 4.826546 6.828451 27 C 2.830045 6.464133 8.520395 4.829514 5.580080 28 C 4.874758 8.733834 10.565380 3.505536 7.920722 29 C 4.213303 7.466107 9.536825 3.508046 6.869375 30 C 5.067518 8.547958 10.514988 2.591444 7.942317 31 C 6.467559 9.675809 11.647850 1.157166 9.262357 32 H 3.324528 4.974928 6.090338 10.929921 2.141021 33 H 2.927054 2.737089 4.160668 9.380626 2.157689 34 H 4.017188 3.305957 3.916624 11.038385 2.189878 35 H 2.791852 5.289302 7.165926 9.303388 2.824369 36 H 4.060110 5.511330 6.982411 11.051302 2.769473 37 H 3.260346 6.392719 7.981136 10.143957 3.499912 38 H 3.774058 1.948028 4.079963 9.663144 1.941807 39 H 5.275914 3.568225 4.980938 11.509326 2.712314 40 H 7.561086 6.033639 5.737518 15.024113 4.719589 41 H 7.577488 5.307973 5.861067 13.982485 4.712732 42 H 6.367754 3.225841 2.147865 12.796013 4.009178 43 H 3.351606 7.358447 8.687293 7.734500 5.835519 44 H 7.101835 2.100456 2.148729 11.838239 4.965701 45 H 4.101079 8.320004 9.929523 5.628078 7.127239 46 H 2.447079 5.699242 7.841323 5.649219 4.787540 47 H 5.840710 9.693028 11.449652 3.485115 8.903822 48 H 4.842163 7.581255 9.713746 3.489397 7.188366 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080935 0.000000 15 C 1.507727 2.901634 3.874054 2.487046 0.000000 16 C 3.155766 3.092111 1.391419 3.839552 4.480426 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675780 4.427121 5.906564 4.279196 2.219739 19 C 4.431509 4.393605 2.446737 4.857969 5.814651 20 C 4.735190 4.803307 2.435136 4.685999 6.167029 21 C 4.902048 2.535276 3.618912 6.123390 5.429181 22 C 3.916048 4.579157 6.194220 4.752282 2.437154 23 C 5.061238 5.080182 2.790017 5.189357 6.518350 24 C 4.940433 5.536882 7.038965 5.331923 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157776 26 C 6.167122 6.686913 8.335224 6.594935 4.727563 27 C 5.213717 5.756883 7.038777 5.382986 4.116096 28 C 7.355704 7.803435 9.433172 7.669689 5.972980 29 C 6.573779 7.020110 8.305207 6.651798 5.500028 30 C 7.534404 7.952606 9.423989 7.698233 6.299844 31 C 8.913261 9.275518 10.725571 9.009093 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759201 1.088562 2.833632 4.233314 3.104921 35 H 2.162840 4.171538 3.551875 1.089514 2.740572 36 H 2.173435 4.244859 2.714435 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772055 3.757184 39 H 3.754300 3.879390 2.126869 3.632149 4.951606 40 H 5.141139 5.074106 3.422019 5.636645 6.450426 41 H 5.619710 5.714107 3.420740 5.390119 7.028473 42 H 5.089133 2.874171 3.928319 6.399853 5.605353 43 H 4.950541 5.459991 7.196490 5.791720 3.496410 44 H 6.496732 4.463947 5.020053 7.290913 7.000550 45 H 6.353206 6.880566 8.607979 6.893733 4.856514 46 H 4.557371 5.138965 6.185345 4.630865 3.704620 47 H 8.295854 8.714897 10.420345 8.640685 6.870248 48 H 7.035105 7.438007 8.547799 6.985699 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781081 7.985583 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736306 4.310490 6.802319 4.494535 4.988319 22 C 6.648287 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800649 1.474503 9.251721 9.167428 25 C 4.866880 4.342548 7.253151 5.534439 5.064558 26 C 9.114131 9.158354 2.509402 10.477511 10.520471 27 C 8.087811 7.571480 2.481296 9.393142 8.944836 28 C 10.304471 10.148406 3.777946 11.661769 11.524999 29 C 9.405508 8.736999 3.759523 10.694416 10.101093 30 C 10.439438 9.964176 4.269390 11.764691 11.339260 31 C 11.787751 11.184371 5.703649 13.099160 12.550639 32 H 2.731917 3.837782 4.309581 3.952573 4.797535 33 H 4.128813 4.489837 3.605651 5.458305 5.741873 34 H 2.887872 4.129999 4.747960 4.162404 5.119908 35 H 4.569605 3.850073 4.088664 5.593012 5.005585 36 H 3.391557 3.002029 5.344939 4.173282 3.848724 37 H 4.554651 4.627863 4.298096 5.514644 5.573661 38 H 4.021840 2.914375 4.930281 5.079689 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669583 4.803011 7.064675 4.354987 5.361138 43 H 7.567515 8.338520 2.208185 8.902137 9.583409 44 H 5.752680 4.892442 7.967895 6.315089 5.520070 45 H 9.242164 9.552521 2.738802 10.605492 10.886774 46 H 7.318871 6.606580 2.665639 8.581633 7.970602 47 H 11.238935 11.180434 4.653034 12.603899 12.554989 48 H 9.739571 8.813993 4.626657 10.975812 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780512 2.537805 9.793662 0.000000 25 C 2.088642 7.682505 5.596322 7.929360 0.000000 26 C 8.848195 3.028593 11.093495 1.398904 9.072967 27 C 7.897160 3.766955 9.746085 1.398316 7.685924 28 C 9.869598 4.409653 12.195000 2.419412 9.880128 29 C 9.023996 4.948627 10.978591 2.418901 8.618942 30 C 9.952672 5.211614 12.147106 2.795073 9.676886 31 C 11.175420 6.622376 13.421361 4.229350 10.747228 32 H 4.942142 4.218151 4.817562 5.690651 6.035911 33 H 3.202003 3.834568 6.119974 4.612858 3.872318 34 H 2.647508 4.584997 5.105705 6.003134 4.137294 35 H 6.396328 4.855750 5.746918 4.889906 6.521385 36 H 6.154748 5.777780 4.339036 6.393334 6.578677 37 H 7.004296 4.627597 5.941667 5.361522 7.592477 38 H 3.701544 5.678132 5.130480 5.604602 3.168739 39 H 4.705658 7.289025 3.369156 7.430908 4.301066 40 H 4.995247 8.488577 2.159433 9.961145 6.273239 41 H 5.779849 9.434883 2.139224 9.848308 5.540071 42 H 1.080634 6.926511 5.144339 8.160113 3.147575 43 H 7.610363 1.079206 9.807585 2.942073 8.491269 44 H 3.132766 8.509983 6.183721 8.503878 1.080562 45 H 9.030827 2.733197 11.338002 2.159268 9.483332 46 H 7.265115 4.026328 8.837768 2.141366 6.942046 47 H 10.738949 5.071799 13.186822 3.402283 10.811000 48 H 9.323963 5.888744 11.129035 3.401798 8.685123 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135682 8.073651 7.512903 8.385550 33 H 5.714935 4.877203 6.800915 6.111542 6.975139 34 H 7.044298 6.433026 8.253239 7.736639 8.562612 35 H 6.212251 4.690098 7.152700 5.873148 7.011009 36 H 7.674935 6.365835 8.732600 7.602651 8.704884 37 H 6.501429 5.569714 7.601686 6.818387 7.743738 38 H 6.939707 5.223803 7.781756 6.292903 7.503811 39 H 8.818118 7.022828 9.700393 8.095748 9.382638 40 H 11.127628 10.211733 12.360974 11.540402 12.554144 41 H 11.225877 9.498056 12.158841 10.577496 11.867477 42 H 9.157750 8.441480 10.260363 9.624691 10.476384 43 H 2.919312 4.307849 4.252979 5.307680 5.288934 44 H 9.647185 8.110031 10.342887 8.920555 10.012792 45 H 1.083993 3.396703 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292584 3.274579 0.000000 34 H 9.925519 2.612028 1.778364 0.000000 35 H 8.257599 3.057096 4.236958 4.729412 0.000000 36 H 9.988281 2.501875 4.715126 4.538873 1.774128 37 H 9.058920 2.479464 4.852993 4.875061 1.772712 38 H 8.669429 4.038251 2.590200 3.468253 3.464097 39 H 10.533624 4.296505 4.529729 4.590446 3.534866 40 H 13.915549 4.479598 6.133072 4.638602 6.465436 41 H 13.016407 5.775428 6.598263 6.122236 5.566825 42 H 11.746133 4.901631 3.585898 2.547582 6.828764 43 H 6.629021 5.152921 4.678680 5.370254 5.910130 44 H 10.984891 6.968267 4.767686 5.189341 7.121370 45 H 4.580975 6.840424 5.934030 7.074779 6.670510 46 H 4.598004 5.564144 4.373548 5.917202 3.842666 47 H 2.671442 8.952584 7.697055 9.098690 8.168291 48 H 2.673004 8.039928 6.590051 8.252856 6.095069 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136752 4.686478 2.431169 0.000000 40 H 4.982737 6.165465 6.055313 4.945804 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422507 7.178464 4.529585 5.371305 4.634878 43 H 6.812814 5.587275 6.673654 8.349926 9.327423 44 H 7.261956 8.341003 3.693476 4.687904 7.088100 45 H 7.980170 6.702359 7.475586 9.324004 11.166255 46 H 5.540281 4.967532 4.298692 6.001530 9.453426 47 H 9.715421 8.509994 8.816638 10.758852 13.264933 48 H 7.851220 7.238206 6.365965 8.066113 11.880345 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479566 7.592998 0.000000 44 H 5.807360 4.162743 9.320965 0.000000 45 H 11.662264 9.216706 2.261781 10.139986 0.000000 46 H 8.478400 7.876598 4.774546 7.340611 4.286961 47 H 13.210009 11.081632 4.705401 11.281219 2.454514 48 H 10.520680 10.016769 6.327692 8.865358 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8428055688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 2654 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000143 -0.000001356 -0.000000982 2 9 0.000000225 -0.000001148 -0.000000261 3 9 -0.000000115 0.000000383 -0.000000014 4 8 0.000000002 0.000000568 0.000000127 5 7 -0.000000015 -0.000000437 0.000001469 6 7 0.000000152 -0.000000003 -0.000000555 7 7 -0.000000326 0.000000045 0.000001739 8 7 -0.000000083 -0.000000494 0.000002282 9 7 -0.000000241 0.000001270 -0.000000024 10 6 0.000000009 -0.000000075 0.000000320 11 6 0.000000084 -0.000000124 -0.000000767 12 6 0.000000046 -0.000000586 0.000000602 13 6 0.000000017 0.000000079 -0.000000115 14 6 0.000000024 0.000000423 -0.000001313 15 6 0.000000292 -0.000000516 -0.000000609 16 6 0.000000082 -0.000000529 0.000000082 17 6 -0.000000203 0.000000796 0.000000040 18 6 0.000000040 -0.000000531 -0.000000797 19 6 -0.000000079 -0.000000404 -0.000000202 20 6 -0.000000206 0.000000882 0.000000178 21 6 0.000000106 -0.000001139 0.000001557 22 6 0.000000209 -0.000001138 -0.000000906 23 6 0.000000133 0.000000339 0.000000086 24 6 -0.000000014 -0.000000071 -0.000000665 25 6 -0.000000225 0.000000190 0.000002348 26 6 0.000000281 -0.000000345 -0.000000686 27 6 -0.000000006 0.000000682 -0.000000523 28 6 0.000000001 -0.000000103 -0.000000549 29 6 -0.000000221 0.000000942 -0.000000077 30 6 -0.000000066 0.000000627 -0.000000312 31 6 -0.000000101 0.000001074 -0.000000260 32 1 0.000000188 -0.000000623 -0.000000914 33 1 -0.000000018 -0.000000643 0.000000624 34 1 0.000000110 -0.000001159 0.000000410 35 1 -0.000000021 0.000000935 -0.000001094 36 1 -0.000000020 0.000000657 -0.000001289 37 1 0.000000110 0.000000297 -0.000001817 38 1 -0.000000168 0.000000800 0.000000750 39 1 -0.000000195 0.000001228 0.000000307 40 1 0.000000190 -0.000000847 -0.000000229 41 1 -0.000000229 0.000001420 0.000000276 42 1 0.000000020 -0.000001342 0.000001599 43 1 0.000000375 -0.000001584 -0.000000908 44 1 -0.000000348 0.000000495 0.000002722 45 1 0.000000230 -0.000001039 -0.000000839 46 1 -0.000000043 0.000000923 -0.000000173 47 1 0.000000121 -0.000000380 -0.000000654 48 1 -0.000000250 0.000001561 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002722 RMS 0.000000743 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 0.000000049 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= -3.87D-11 DEPred=-2.85D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.66118812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92964 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 0.00000 0.00000 -0.00000 -0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 -0.98771 D11 1.09960 0.00000 0.00000 0.00001 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-0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.087964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756054 2.566268 2 9 0 -3.543383 -1.064387 1.751922 3 9 0 -7.013216 -1.084974 -1.384347 4 8 0 -0.862905 0.247604 -1.285230 5 7 0 -2.102862 2.038673 0.692624 6 7 0 1.537948 -1.033561 0.245865 7 7 0 -1.813322 2.731629 -0.432877 8 7 0 -3.461664 3.752074 0.709132 9 7 0 8.616644 1.011344 -1.643863 10 6 0 -1.550181 -0.226187 -0.152432 11 6 0 -0.892479 -1.580429 0.255443 12 6 0 -1.404840 0.801805 0.992782 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804409 -2.536403 -0.938004 15 6 0 0.471520 -1.408343 0.874421 16 6 0 -3.957969 -0.864482 0.476862 17 6 0 -3.518058 -0.274838 -1.772118 18 6 0 2.642583 -0.990286 1.071790 19 6 0 -5.295655 -1.082359 0.208405 20 6 0 -4.853718 -0.481102 -2.094470 21 6 0 -3.089147 2.662026 1.353777 22 6 0 2.397835 -1.348096 2.366199 23 6 0 -5.720261 -0.881234 -1.093542 24 6 0 3.937128 -0.570120 0.504538 25 6 0 -2.655607 3.746362 -0.377894 26 6 0 5.120671 -0.636237 1.247363 27 6 0 3.989587 -0.091538 -0.808281 28 6 0 6.324541 -0.230123 0.700023 29 6 0 5.189440 0.316218 -1.365542 30 6 0 6.364495 0.249925 -0.612532 31 6 0 7.610701 0.671256 -1.184024 32 1 0 -1.541915 -2.019584 1.017025 33 1 0 -0.345653 1.026704 1.126240 34 1 0 -1.811776 0.414562 1.925205 35 1 0 -0.142167 -2.124445 -1.698771 36 1 0 -1.790170 -2.697953 -1.378297 37 1 0 -0.409418 -3.502340 -0.615956 38 1 0 -1.040492 1.204225 -1.362703 39 1 0 -2.815919 0.030272 -2.537550 40 1 0 -5.977901 -1.396748 0.987569 41 1 0 -5.224074 -0.337083 -3.102018 42 1 0 -3.493210 2.294121 2.286059 43 1 0 3.083718 -1.388978 3.198412 44 1 0 -2.683378 4.505140 -1.146724 45 1 0 5.108755 -1.015555 2.262753 46 1 0 3.072985 -0.043793 -1.382704 47 1 0 7.237136 -0.285593 1.282044 48 1 0 5.221871 0.687770 -2.383259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628547 4.258001 6.293800 0.000000 5 N 5.099219 3.581368 6.179204 2.942334 0.000000 6 N 2.557396 5.299913 8.705322 3.122455 4.784737 7 N 5.971794 4.709161 6.520019 2.792880 1.353061 8 N 7.173334 4.928731 6.355565 4.797117 2.186860 9 N 9.348712 12.794776 15.771951 9.517025 11.019183 10 C 3.870988 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355928 2.390868 3.841100 12 C 3.691361 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910167 14 C 3.908878 4.111509 6.391803 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219907 1.355589 3.584306 3.731102 3.451997 17 C 6.257887 3.611494 3.608715 2.749517 3.664706 18 C 2.536378 6.223685 9.963736 4.401858 5.642482 19 C 6.516369 2.335213 2.342410 4.863026 4.491017 20 C 7.393018 4.105111 2.352099 4.136723 4.656648 21 C 5.972015 3.775050 6.077471 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148943 5.875996 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599889 11.123983 5.187703 6.581995 25 C 7.105377 5.335501 6.583579 4.034643 2.089914 26 C 4.708383 8.689288 12.424109 6.557315 7.722843 27 C 4.970609 8.015405 11.062569 4.887655 6.626345 28 C 6.081071 9.958836 13.526683 7.471869 8.727463 29 C 6.287751 9.374799 12.282855 6.053267 7.770494 30 C 6.763469 10.270546 13.466284 7.258639 8.752096 31 C 8.193880 11.663869 14.730358 8.484794 9.987239 32 H 2.772095 2.336311 6.047745 3.301753 4.109665 33 H 3.316589 3.871643 7.430924 2.586452 2.073617 34 H 3.412153 2.283808 6.344818 3.351883 2.059544 35 H 4.371212 4.959766 6.956341 2.513384 5.186005 36 H 4.780915 3.942152 5.466438 3.089465 5.179008 37 H 3.808037 4.623007 7.074195 3.836100 5.939946 38 H 5.232235 4.594775 6.396432 0.976045 2.459533 39 H 6.472758 4.486319 4.493435 2.330194 3.869903 40 H 6.911907 2.573242 2.606734 5.833754 5.187007 41 H 8.350654 5.187911 2.590514 4.760502 5.457609 42 H 5.866594 3.401088 6.105785 4.884756 2.130107 43 H 2.453444 6.790888 11.092438 6.193325 6.702863 44 H 8.044876 6.337301 7.074838 4.632485 3.131080 45 H 4.439776 8.667342 12.658923 7.060062 7.987554 46 H 4.895007 7.392145 10.139798 3.947865 5.952566 47 H 6.782489 10.818822 14.519683 8.513863 9.642883 48 H 7.109290 9.848830 12.403137 6.198702 8.058393 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640022 12.606891 0.000000 10 C 3.216680 2.982711 4.496956 10.349888 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559777 12 C 3.547739 2.433841 3.607640 10.364649 1.545770 13 C 4.662615 3.414851 4.395580 11.798535 1.534867 14 C 3.024354 5.387505 7.022748 10.091630 2.551548 15 C 1.293372 4.906007 6.490544 8.862262 2.557185 16 C 5.503366 4.284757 4.648962 12.889417 2.569216 17 C 5.496463 3.706552 4.730306 12.203348 2.549174 18 C 1.379943 5.997647 7.738432 6.860809 4.434167 19 C 6.833879 5.204266 5.194804 14.190368 3.858991 20 C 6.829039 4.725096 5.264767 13.560277 3.840554 21 C 6.024519 2.196521 1.320054 12.195743 3.602617 22 C 2.309579 6.497140 7.943005 7.766669 4.815497 23 C 7.382331 5.362222 5.460626 14.471751 4.324852 24 C 2.457184 6.696863 8.571192 5.386514 5.537189 25 C 6.389259 1.319905 1.353287 11.668189 4.129642 26 C 3.741226 7.889613 9.654193 4.826545 6.828458 27 C 2.830047 6.464128 8.520389 4.829514 5.580081 28 C 4.874756 8.733857 10.565405 3.505535 7.920729 29 C 4.213304 7.466107 9.536822 3.508047 6.869377 30 C 5.067518 8.547972 10.515001 2.591443 7.942322 31 C 6.467559 9.675825 11.647864 1.157166 9.262362 32 H 3.324527 4.974927 6.090343 10.929921 2.141021 33 H 2.927064 2.737091 4.160666 9.380644 2.157689 34 H 4.017199 3.305957 3.916625 11.038403 2.189878 35 H 2.791850 5.289301 7.165928 9.303384 2.824368 36 H 4.060108 5.511326 6.982414 11.051299 2.769471 37 H 3.260344 6.392717 7.981139 10.143951 3.499911 38 H 3.774060 1.948026 4.079964 9.663153 1.941808 39 H 5.275916 3.568217 4.980937 11.509330 2.712315 40 H 7.561085 6.033645 5.737539 15.024117 4.719589 41 H 7.577489 5.307969 5.861071 13.982487 4.712732 42 H 6.367763 3.225841 2.147864 12.796030 4.009183 43 H 3.351606 7.358442 8.687287 7.734497 5.835517 44 H 7.101838 2.100456 2.148729 11.838254 4.965703 45 H 4.101076 8.320034 9.929557 5.628078 7.127247 46 H 2.447083 5.699222 7.841301 5.649219 4.787536 47 H 5.840709 9.693059 11.449686 3.485115 8.903831 48 H 4.842165 7.581246 9.713733 3.489397 7.188365 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839544 4.480425 17 C 3.565002 3.642736 1.393762 3.629643 4.919933 18 C 3.675779 4.427128 5.906565 4.279195 2.219739 19 C 4.431506 4.393605 2.446737 4.857961 5.814650 20 C 4.735191 4.803305 2.435136 4.685998 6.167030 21 C 4.902051 2.535276 3.618919 6.123393 5.429184 22 C 3.916048 4.579158 6.194220 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189352 6.518350 24 C 4.940432 5.536893 7.038967 5.331920 3.584671 25 C 5.646630 3.480457 4.222438 6.573720 6.157776 26 C 6.167120 6.686933 8.335229 6.594925 4.727561 27 C 5.213719 5.756886 7.038776 5.382991 4.116098 28 C 7.355702 7.803455 9.433178 7.669680 5.972979 29 C 6.573781 7.020115 8.305208 6.651802 5.500029 30 C 7.534404 7.952620 9.423992 7.698230 6.299844 31 C 8.913261 9.275533 10.725575 9.009089 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772056 3.757183 39 H 3.754303 3.879388 2.126869 3.632154 4.951608 40 H 5.141135 5.074106 3.422019 5.636635 6.450424 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089140 2.874172 3.928329 6.399859 5.605359 43 H 4.950541 5.459990 7.196490 5.791723 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000550 45 H 6.353202 6.880592 8.607985 6.893717 4.856510 46 H 4.557376 5.138957 6.185341 4.630880 3.704623 47 H 8.295851 8.714922 10.420351 8.640672 6.870247 48 H 7.035108 7.438007 8.547798 6.985707 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736320 4.310493 6.802325 4.494549 4.988324 22 C 6.648287 7.298996 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800650 1.474503 9.251722 9.167429 25 C 4.866891 4.342549 7.253153 5.534451 5.064561 26 C 9.114135 9.158357 2.509401 10.477514 10.520473 27 C 8.087810 7.571480 2.481297 9.393141 8.944836 28 C 10.304476 10.148410 3.777946 11.661773 11.525002 29 C 9.405508 8.737000 3.759523 10.694417 10.101093 30 C 10.439441 9.964179 4.269390 11.764693 11.339261 31 C 11.787754 11.184374 5.703649 13.099162 12.550641 32 H 2.731914 3.837785 4.309580 3.952572 4.797538 33 H 4.128813 4.489838 3.605658 5.458304 5.741873 34 H 2.887870 4.129996 4.747971 4.162401 5.119904 35 H 4.569599 3.850073 4.088662 5.593005 5.005584 36 H 3.391546 3.002029 5.344938 4.173271 3.848722 37 H 4.554641 4.627864 4.298095 5.514634 5.573661 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669600 4.803017 7.064683 4.355005 5.361145 43 H 7.567515 8.338520 2.208184 8.902137 9.583410 44 H 5.752690 4.892443 7.967896 6.315101 5.520073 45 H 9.242170 9.552525 2.738801 10.605496 10.886777 46 H 7.318867 6.606577 2.665639 8.581630 7.970600 47 H 11.238942 11.180439 4.653033 12.603904 12.554993 48 H 9.739570 8.813992 4.626657 10.975811 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046467 8.836926 0.000000 24 C 7.780521 2.537805 9.793662 0.000000 25 C 2.088642 7.682501 5.596330 7.929367 0.000000 26 C 8.848219 3.028593 11.093497 1.398905 9.072989 27 C 7.897156 3.766954 9.746084 1.398316 7.685916 28 C 9.869622 4.409652 12.195003 2.419412 9.880152 29 C 9.023996 4.948625 10.978591 2.418901 8.618939 30 C 9.952685 5.211613 12.147108 2.795073 9.676899 31 C 11.175435 6.622375 13.421363 4.229350 10.747242 32 H 4.942145 4.218151 4.817563 5.690650 6.035913 33 H 3.202000 3.834566 6.119973 4.612871 3.872318 34 H 2.647508 4.585004 5.105701 6.003148 4.137295 35 H 6.396331 4.855751 5.746914 4.889902 6.521386 36 H 6.154750 5.777781 4.339029 6.393332 6.578677 37 H 7.004299 4.627601 5.941661 5.361519 7.592478 38 H 3.701545 5.678129 5.130481 5.604605 3.168739 39 H 4.705657 7.289025 3.369156 7.430909 4.301062 40 H 4.995263 8.488577 2.159434 9.961146 6.273253 41 H 5.779851 9.434884 2.139224 9.848308 5.540072 42 H 1.080634 6.926513 5.144350 8.160124 3.147575 43 H 7.610360 1.079206 9.807585 2.942073 8.491263 44 H 3.132766 8.509978 6.183730 8.503884 1.080562 45 H 9.030860 2.733198 11.338005 2.159268 9.483363 46 H 7.265098 4.026327 8.837766 2.141366 6.942022 47 H 10.738982 5.071799 13.186825 3.402283 10.811033 48 H 9.323955 5.888742 11.129034 3.401798 8.685109 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808580 6.135684 8.073648 7.512904 8.385549 33 H 5.714958 4.877207 6.800939 6.111549 6.975156 34 H 7.044322 6.433032 8.253263 7.736647 8.562629 35 H 6.212241 4.690104 7.152691 5.873151 7.011005 36 H 7.674926 6.365840 8.732591 7.602654 8.704881 37 H 6.501415 5.569723 7.601672 6.818393 7.743733 38 H 6.939717 5.223799 7.781768 6.292902 7.503818 39 H 8.818121 7.022828 9.700396 8.095748 9.382640 40 H 11.127631 10.211732 12.360978 11.540402 12.554146 41 H 11.225879 9.498056 12.158843 10.577497 11.867479 42 H 9.157775 8.441479 10.260388 9.624693 10.476398 43 H 2.919313 4.307847 4.252979 5.307677 5.288931 44 H 9.647207 8.110022 10.342911 8.920551 10.012803 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274575 0.000000 34 H 9.925537 2.612027 1.778364 0.000000 35 H 8.257595 3.057096 4.236961 4.729414 0.000000 36 H 9.988278 2.501876 4.715126 4.538870 1.774128 37 H 9.058914 2.479463 4.852994 4.875062 1.772712 38 H 8.669437 4.038252 2.590203 3.468254 3.464098 39 H 10.533627 4.296510 4.529729 4.590443 3.534870 40 H 13.915551 4.479594 6.133071 4.638599 6.465428 41 H 13.016409 5.775432 6.598263 6.122231 5.566825 42 H 11.746149 4.901638 3.585895 2.547583 6.828770 43 H 6.629018 5.152921 4.678676 5.370259 5.910131 44 H 10.984905 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840418 5.934058 7.074809 6.670494 46 H 4.598004 5.564148 4.373540 5.917198 3.842683 47 H 2.671442 8.952581 7.697084 9.098719 8.168277 48 H 2.673004 8.039931 6.590052 8.252860 6.095078 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982724 6.165453 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422512 7.178470 4.529588 5.371307 4.634898 43 H 6.812817 5.587281 6.673649 8.349925 9.327423 44 H 7.261956 8.341004 3.693475 4.687900 7.088115 45 H 7.980155 6.702335 7.475600 9.324007 11.166259 46 H 5.540295 4.967553 4.298679 6.001528 9.453423 47 H 9.715409 8.509975 8.816654 10.758856 13.264938 48 H 7.851229 7.238218 6.365960 8.066112 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479566 7.592997 0.000000 44 H 5.807360 4.162743 9.320957 0.000000 45 H 11.662266 9.216740 2.261786 10.140017 0.000000 46 H 8.478399 7.876584 4.774543 7.340585 4.286961 47 H 13.210012 11.081666 4.705402 11.281252 2.454515 48 H 10.520680 10.016762 6.327688 8.865342 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748645 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423739637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2132 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000377 -0.000001402 -0.000000949 2 9 0.000000156 -0.000001126 -0.000000230 3 9 -0.000000063 0.000000406 0.000000013 4 8 -0.000000222 0.000000699 0.000000296 5 7 -0.000000157 -0.000000448 0.000001204 6 7 0.000000026 -0.000000091 -0.000000654 7 7 -0.000000046 0.000000222 0.000001671 8 7 -0.000000190 -0.000000588 0.000002453 9 7 -0.000000251 0.000001311 -0.000000066 10 6 -0.000000012 0.000000032 -0.000000089 11 6 0.000000092 -0.000000221 -0.000000716 12 6 0.000000037 -0.000000626 0.000000564 13 6 -0.000000068 0.000000098 0.000000132 14 6 0.000000065 0.000000479 -0.000001251 15 6 0.000000050 -0.000000411 -0.000000861 16 6 0.000000117 -0.000000400 -0.000000266 17 6 -0.000000068 0.000000769 0.000000278 18 6 0.000000195 -0.000000380 -0.000000605 19 6 0.000000121 -0.000000364 -0.000000079 20 6 -0.000000086 0.000000896 0.000000140 21 6 -0.000000072 -0.000000822 0.000001873 22 6 0.000000297 -0.000001220 -0.000000889 23 6 -0.000000122 0.000000271 0.000000035 24 6 0.000000122 -0.000000104 -0.000000491 25 6 -0.000000181 -0.000000098 0.000002218 26 6 -0.000000032 -0.000000453 -0.000000726 27 6 -0.000000137 0.000000539 -0.000000146 28 6 0.000000038 -0.000000081 -0.000000385 29 6 -0.000000218 0.000000981 -0.000000355 30 6 -0.000000134 0.000000619 -0.000000266 31 6 0.000000210 0.000001117 -0.000000302 32 1 0.000000185 -0.000000661 -0.000000930 33 1 0.000000067 -0.000000636 0.000000647 34 1 0.000000133 -0.000001142 0.000000417 35 1 -0.000000039 0.000000894 -0.000001090 36 1 0.000000051 0.000000648 -0.000001270 37 1 0.000000132 0.000000303 -0.000001825 38 1 -0.000000150 0.000000607 0.000000824 39 1 -0.000000202 0.000001223 0.000000276 40 1 0.000000120 -0.000000832 -0.000000241 41 1 -0.000000238 0.000001410 0.000000271 42 1 0.000000068 -0.000001460 0.000001551 43 1 0.000000285 -0.000001612 -0.000000985 44 1 -0.000000309 0.000000477 0.000002712 45 1 0.000000220 -0.000000900 -0.000000935 46 1 -0.000000123 0.000000829 -0.000000265 47 1 0.000000135 -0.000000260 -0.000000666 48 1 -0.000000179 0.000001508 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002712 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000082 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= 3.73D-11 DEPred=-6.09D-12 R=-6.13D+00 Trust test=-6.13D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.61178998D-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: 0.18807 0.81193 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 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.045671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756066 2.566262 2 9 0 -3.543383 -1.064384 1.751922 3 9 0 -7.013218 -1.084964 -1.384343 4 8 0 -0.862905 0.247604 -1.285232 5 7 0 -2.102858 2.038671 0.692627 6 7 0 1.537947 -1.033563 0.245863 7 7 0 -1.813319 2.731629 -0.432873 8 7 0 -3.461661 3.752070 0.709138 9 7 0 8.616642 1.011352 -1.643860 10 6 0 -1.550180 -0.226188 -0.152433 11 6 0 -0.892479 -1.580431 0.255439 12 6 0 -1.404836 0.801803 0.992782 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804411 -2.536403 -0.938010 15 6 0 0.471520 -1.408348 0.874417 16 6 0 -3.957969 -0.864478 0.476863 17 6 0 -3.518058 -0.274836 -1.772118 18 6 0 2.642583 -0.990290 1.071788 19 6 0 -5.295656 -1.082352 0.208408 20 6 0 -4.853720 -0.481097 -2.094469 21 6 0 -3.089143 2.662022 1.353781 22 6 0 2.397834 -1.348106 2.366196 23 6 0 -5.720263 -0.881227 -1.093539 24 6 0 3.937127 -0.570121 0.504538 25 6 0 -2.655605 3.746361 -0.377888 26 6 0 5.120666 -0.636214 1.247371 27 6 0 3.989590 -0.091560 -0.808289 28 6 0 6.324536 -0.230098 0.700032 29 6 0 5.189443 0.316197 -1.365549 30 6 0 6.364494 0.249928 -0.612531 31 6 0 7.610700 0.671261 -1.184021 32 1 0 -1.541916 -2.019588 1.017019 33 1 0 -0.345649 1.026700 1.126237 34 1 0 -1.811770 0.414558 1.925205 35 1 0 -0.142168 -2.124445 -1.698777 36 1 0 -1.790172 -2.697952 -1.378304 37 1 0 -0.409420 -3.502342 -0.615964 38 1 0 -1.040492 1.204225 -1.362703 39 1 0 -2.815919 0.030273 -2.537551 40 1 0 -5.977902 -1.396740 0.987572 41 1 0 -5.224076 -0.337078 -3.102016 42 1 0 -3.493206 2.294115 2.286062 43 1 0 3.083717 -1.388994 3.198408 44 1 0 -2.683377 4.505140 -1.146717 45 1 0 5.108747 -1.015513 2.262769 46 1 0 3.072991 -0.043833 -1.382718 47 1 0 7.237128 -0.285548 1.282061 48 1 0 5.221877 0.687733 -2.383272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099221 3.581364 6.179203 2.942334 0.000000 6 N 2.557396 5.299913 8.705323 3.122456 4.784734 7 N 5.971797 4.709157 6.520017 2.792880 1.353061 8 N 7.173335 4.928723 6.355559 4.797117 2.186860 9 N 9.348712 12.794773 15.771951 9.517024 11.019176 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355928 2.390868 3.841100 12 C 3.691363 2.938082 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908877 4.111514 6.391806 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306090 16 C 5.219907 1.355589 3.584306 3.731101 3.451994 17 C 6.257886 3.611494 3.608715 2.749516 3.664707 18 C 2.536378 6.223684 9.963736 4.401859 5.642479 19 C 6.516368 2.335213 2.342410 4.863025 4.491014 20 C 7.393017 4.105110 2.352099 4.136722 4.656649 21 C 5.972017 3.775043 6.077466 4.213067 1.341063 22 C 1.717333 5.979622 10.134283 5.148945 5.875995 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599887 11.123983 5.187703 6.581990 25 C 7.105380 5.335495 6.583574 4.034643 2.089913 26 C 4.708383 8.689283 12.424108 6.557312 7.722826 27 C 4.970609 8.015407 11.062571 4.887660 6.626353 28 C 6.081072 9.958831 13.526681 7.471866 8.727447 29 C 6.287751 9.374800 12.282856 6.053270 7.770499 30 C 6.763470 10.270543 13.466284 7.258638 8.752090 31 C 8.193881 11.663866 14.730358 8.484793 9.987233 32 H 2.772095 2.336315 6.047744 3.301753 4.109665 33 H 3.316593 3.871642 7.430924 2.586451 2.073617 34 H 3.412152 2.283808 6.344820 3.351883 2.059544 35 H 4.371211 4.959770 6.956344 2.513383 5.186005 36 H 4.780914 3.942158 5.466442 3.089464 5.179008 37 H 3.808034 4.623012 7.074197 3.836099 5.939946 38 H 5.232238 4.594773 6.396431 0.976045 2.459534 39 H 6.472757 4.486319 4.493435 2.330193 3.869906 40 H 6.911906 2.573242 2.606734 5.833754 5.187003 41 H 8.350653 5.187911 2.590514 4.760501 5.457610 42 H 5.866594 3.401079 6.105780 4.884755 2.130107 43 H 2.453444 6.790887 11.092437 6.193328 6.702864 44 H 8.044879 6.337296 7.074833 4.632485 3.131080 45 H 4.439776 8.667335 12.658921 7.060057 7.987529 46 H 4.895008 7.392151 10.139801 3.947875 5.952587 47 H 6.782489 10.818815 14.519681 8.513858 9.642860 48 H 7.109291 9.848833 12.403139 6.198708 8.058407 6 7 8 9 10 6 N 0.000000 7 N 5.086092 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640016 12.606885 0.000000 10 C 3.216679 2.982711 4.496955 10.349886 0.000000 11 C 2.491210 4.462687 5.936507 10.037333 1.559777 12 C 3.547735 2.433840 3.607640 10.364642 1.545770 13 C 4.662614 3.414851 4.395577 11.798534 1.534867 14 C 3.024355 5.387506 7.022747 10.091631 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503366 4.284754 4.648956 12.889416 2.569216 17 C 5.496463 3.706554 4.730305 12.203347 2.549174 18 C 1.379944 5.997645 7.738429 6.860809 4.434166 19 C 6.833879 5.204263 5.194796 14.190367 3.858991 20 C 6.829039 4.725097 5.264765 13.560277 3.840554 21 C 6.024516 2.196521 1.320054 12.195736 3.602616 22 C 2.309579 6.497141 7.943005 7.766670 4.815497 23 C 7.382331 5.362221 5.460621 14.471750 4.324852 24 C 2.457185 6.696860 8.571188 5.386514 5.537187 25 C 6.389258 1.319905 1.353287 11.668184 4.129641 26 C 3.741227 7.889597 9.654174 4.826546 6.828453 27 C 2.830046 6.464139 8.520400 4.829514 5.580083 28 C 4.874757 8.733841 10.565387 3.505536 7.920724 29 C 4.213303 7.466115 9.536831 3.508047 6.869378 30 C 5.067518 8.547967 10.514995 2.591444 7.942320 31 C 6.467559 9.675819 11.647858 1.157166 9.262360 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927059 2.737091 4.160667 9.380636 2.157689 34 H 4.017194 3.305957 3.916625 11.038395 2.189878 35 H 2.791851 5.289301 7.165928 9.303386 2.824368 36 H 4.060109 5.511327 6.982412 11.051300 2.769472 37 H 3.260346 6.392718 7.981138 10.143954 3.499911 38 H 3.774060 1.948027 4.079964 9.663151 1.941808 39 H 5.275916 3.568221 4.980938 11.509329 2.712315 40 H 7.561085 6.033642 5.737529 15.024115 4.719589 41 H 7.577489 5.307970 5.861070 13.982488 4.712732 42 H 6.367759 3.225841 2.147864 12.796022 4.009181 43 H 3.351606 7.358444 8.687289 7.734499 5.835518 44 H 7.101837 2.100456 2.148729 11.838249 4.965702 45 H 4.101079 8.320009 9.929527 5.628078 7.127240 46 H 2.447080 5.699247 7.841328 5.649219 4.787543 47 H 5.840710 9.693036 11.449658 3.485115 8.903824 48 H 4.842164 7.581263 9.713753 3.489397 7.188369 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427125 5.906565 4.279196 2.219739 19 C 4.431507 4.393604 2.446737 4.857965 5.814650 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618916 6.123392 5.429182 22 C 3.916048 4.579156 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189355 6.518350 24 C 4.940432 5.536888 7.038967 5.331922 3.584671 25 C 5.646630 3.480457 4.222436 6.573719 6.157776 26 C 6.167122 6.686919 8.335225 6.594933 4.727563 27 C 5.213718 5.756890 7.038779 5.382985 4.116097 28 C 7.355703 7.803442 9.433174 7.669688 5.972979 29 C 6.573779 7.020117 8.305210 6.651797 5.500028 30 C 7.534404 7.952614 9.423991 7.698231 6.299844 31 C 8.913261 9.275527 10.725574 9.009091 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757184 39 H 3.754302 3.879389 2.126869 3.632151 4.951607 40 H 5.141136 5.074105 3.422019 5.636640 6.450424 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089137 2.874171 3.928326 6.399857 5.605357 43 H 4.950541 5.459990 7.196489 5.791722 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353205 6.880571 8.607980 6.893731 4.856513 46 H 4.557373 5.138972 6.185347 4.630865 3.704621 47 H 8.295853 8.714904 10.420346 8.640683 6.870248 48 H 7.035106 7.438015 8.547801 6.985698 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822988 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736314 4.310492 6.802321 4.494543 4.988322 22 C 6.648286 7.298995 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800650 1.474503 9.251722 9.167429 25 C 4.866886 4.342548 7.253152 5.534445 5.064559 26 C 9.114132 9.158355 2.509402 10.477511 10.520472 27 C 8.087812 7.571482 2.481297 9.393143 8.944838 28 C 10.304472 10.148408 3.777946 11.661770 11.525001 29 C 9.405510 8.737002 3.759523 10.694418 10.101095 30 C 10.439440 9.964178 4.269390 11.764693 11.339261 31 C 11.787753 11.184374 5.703649 13.099161 12.550641 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489838 3.605654 5.458304 5.741873 34 H 2.887871 4.129997 4.747965 4.162402 5.119906 35 H 4.569602 3.850074 4.088664 5.593009 5.005585 36 H 3.391551 3.002028 5.344939 4.173276 3.848723 37 H 4.554645 4.627863 4.298096 5.514638 5.573661 38 H 4.021841 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669593 4.803015 7.064678 4.354998 5.361143 43 H 7.567514 8.338520 2.208185 8.902136 9.583409 44 H 5.752685 4.892442 7.967896 6.315095 5.520071 45 H 9.242164 9.552522 2.738802 10.605492 10.886775 46 H 7.318872 6.606582 2.665639 8.581634 7.970604 47 H 11.238936 11.180436 4.653033 12.603900 12.554990 48 H 9.739573 8.813995 4.626657 10.975814 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780516 2.537805 9.793662 0.000000 25 C 2.088642 7.682502 5.596326 7.929364 0.000000 26 C 8.848200 3.028593 11.093495 1.398905 9.072972 27 C 7.897165 3.766955 9.746086 1.398316 7.685929 28 C 9.869604 4.409652 12.195001 2.419412 9.880135 29 C 9.024003 4.948627 10.978593 2.418901 8.618949 30 C 9.952679 5.211613 12.147108 2.795073 9.676894 31 C 11.175428 6.622376 13.421363 4.229350 10.747237 32 H 4.942144 4.218151 4.817562 5.690650 6.035912 33 H 3.202001 3.834566 6.119974 4.612864 3.872318 34 H 2.647508 4.585000 5.105702 6.003141 4.137294 35 H 6.396330 4.855751 5.746916 4.889904 6.521386 36 H 6.154749 5.777781 4.339032 6.393333 6.578676 37 H 7.004298 4.627600 5.941664 5.361522 7.592478 38 H 3.701544 5.678131 5.130480 5.604604 3.168739 39 H 4.705658 7.289025 3.369156 7.430910 4.301064 40 H 4.995256 8.488576 2.159434 9.961145 6.273246 41 H 5.779850 9.434884 2.139224 9.848309 5.540072 42 H 1.080634 6.926510 5.144346 8.160118 3.147575 43 H 7.610360 1.079206 9.807584 2.942073 8.491265 44 H 3.132766 8.509980 6.183725 8.503881 1.080562 45 H 9.030831 2.733197 11.338002 2.159269 9.483336 46 H 7.265120 4.026329 8.837769 2.141366 6.942050 47 H 10.738956 5.071799 13.186822 3.402283 10.811007 48 H 9.323971 5.888744 11.129037 3.401798 8.685130 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714941 4.877212 6.800923 6.111551 6.975149 34 H 7.044306 6.433034 8.253248 7.736648 8.562622 35 H 6.212249 4.690097 7.152698 5.873146 7.011007 36 H 7.674934 6.365834 8.732598 7.602649 8.704882 37 H 6.501428 5.569714 7.601684 6.818386 7.743736 38 H 6.939710 5.223807 7.781760 6.292908 7.503815 39 H 8.818119 7.022830 9.700395 8.095750 9.382640 40 H 11.127628 10.211733 12.360975 11.540403 12.554145 41 H 11.225878 9.498058 12.158843 10.577498 11.867479 42 H 9.157756 8.441486 10.260370 9.624698 10.476391 43 H 2.919312 4.307849 4.252979 5.307679 5.288933 44 H 9.647190 8.110036 10.342894 8.920562 10.012799 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292594 3.274577 0.000000 34 H 9.925529 2.612028 1.778364 0.000000 35 H 8.257596 3.057096 4.236959 4.729413 0.000000 36 H 9.988280 2.501876 4.715126 4.538872 1.774128 37 H 9.058917 2.479463 4.852994 4.875062 1.772712 38 H 8.669434 4.038252 2.590202 3.468254 3.464098 39 H 10.533627 4.296508 4.529730 4.590444 3.534869 40 H 13.915550 4.479596 6.133071 4.638600 6.465432 41 H 13.016410 5.775430 6.598263 6.122233 5.566826 42 H 11.746142 4.901636 3.585896 2.547583 6.828768 43 H 6.629020 5.152921 4.678677 5.370255 5.910131 44 H 10.984900 6.968268 4.767687 5.189341 7.121370 45 H 4.580975 6.840422 5.934035 7.074786 6.670508 46 H 4.598004 5.564145 4.373556 5.917209 3.842666 47 H 2.671442 8.952583 7.697063 9.098699 8.168288 48 H 2.673004 8.039929 6.590060 8.252865 6.095067 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807041 0.000000 39 H 3.136754 4.686480 2.431167 0.000000 40 H 4.982730 6.165458 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422510 7.178468 4.529587 5.371307 4.634889 43 H 6.812816 5.587279 6.673651 8.349926 9.327422 44 H 7.261955 8.341004 3.693476 4.687902 7.088107 45 H 7.980168 6.702357 7.475588 9.324005 11.166254 46 H 5.540281 4.967533 4.298696 6.001533 9.453427 47 H 9.715419 8.509992 8.816642 10.758854 13.264934 48 H 7.851219 7.238205 6.365970 8.066116 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592996 0.000000 44 H 5.807360 4.162743 9.320960 0.000000 45 H 11.662265 9.216711 2.261781 10.139990 0.000000 46 H 8.478402 7.876604 4.774546 7.340615 4.286962 47 H 13.210011 11.081639 4.705401 11.281226 2.454514 48 H 10.520682 10.016776 6.327691 8.865365 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425605685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3057 1658. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000299 -0.000001356 -0.000000976 2 9 0.000000174 -0.000001137 -0.000000255 3 9 -0.000000069 0.000000393 0.000000005 4 8 -0.000000167 0.000000655 0.000000244 5 7 -0.000000148 -0.000000432 0.000001258 6 7 0.000000042 -0.000000121 -0.000000631 7 7 -0.000000114 0.000000133 0.000001705 8 7 -0.000000165 -0.000000529 0.000002422 9 7 -0.000000184 0.000001303 -0.000000083 10 6 0.000000005 0.000000010 0.000000052 11 6 0.000000113 -0.000000213 -0.000000724 12 6 0.000000027 -0.000000587 0.000000551 13 6 -0.000000027 0.000000101 0.000000058 14 6 0.000000059 0.000000459 -0.000001264 15 6 0.000000101 -0.000000434 -0.000000798 16 6 0.000000107 -0.000000447 -0.000000126 17 6 -0.000000140 0.000000792 0.000000189 18 6 0.000000163 -0.000000416 -0.000000675 19 6 0.000000044 -0.000000388 -0.000000150 20 6 -0.000000134 0.000000891 0.000000173 21 6 0.000000017 -0.000000946 0.000001784 22 6 0.000000274 -0.000001184 -0.000000855 23 6 -0.000000023 0.000000292 0.000000044 24 6 0.000000073 -0.000000083 -0.000000559 25 6 -0.000000197 -0.000000022 0.000002246 26 6 0.000000075 -0.000000458 -0.000000708 27 6 -0.000000075 0.000000629 -0.000000250 28 6 0.000000074 -0.000000081 -0.000000562 29 6 -0.000000127 0.000001002 -0.000000206 30 6 -0.000000081 0.000000635 -0.000000325 31 6 -0.000000090 0.000001046 -0.000000188 32 1 0.000000185 -0.000000648 -0.000000929 33 1 0.000000041 -0.000000638 0.000000645 34 1 0.000000124 -0.000001154 0.000000418 35 1 -0.000000037 0.000000903 -0.000001091 36 1 0.000000031 0.000000650 -0.000001275 37 1 0.000000123 0.000000309 -0.000001825 38 1 -0.000000151 0.000000673 0.000000803 39 1 -0.000000198 0.000001239 0.000000289 40 1 0.000000147 -0.000000849 -0.000000237 41 1 -0.000000231 0.000001417 0.000000282 42 1 0.000000050 -0.000001425 0.000001568 43 1 0.000000316 -0.000001595 -0.000000955 44 1 -0.000000317 0.000000489 0.000002708 45 1 0.000000224 -0.000000979 -0.000000912 46 1 -0.000000118 0.000000893 -0.000000223 47 1 0.000000120 -0.000000341 -0.000000674 48 1 -0.000000215 0.000001547 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.73D-11 DEPred=-3.05D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.54349022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 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D102 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.047953D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756060 2.566265 2 9 0 -3.543384 -1.064387 1.751921 3 9 0 -7.013217 -1.084969 -1.384347 4 8 0 -0.862906 0.247605 -1.285230 5 7 0 -2.102861 2.038672 0.692628 6 7 0 1.537948 -1.033561 0.245864 7 7 0 -1.813321 2.731630 -0.432872 8 7 0 -3.461664 3.752071 0.709138 9 7 0 8.616644 1.011344 -1.643864 10 6 0 -1.550181 -0.226187 -0.152432 11 6 0 -0.892479 -1.580429 0.255441 12 6 0 -1.404839 0.801804 0.992783 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804409 -2.536402 -0.938008 15 6 0 0.471520 -1.408345 0.874419 16 6 0 -3.957969 -0.864480 0.476861 17 6 0 -3.518058 -0.274835 -1.772118 18 6 0 2.642583 -0.990287 1.071789 19 6 0 -5.295656 -1.082356 0.208405 20 6 0 -4.853719 -0.481098 -2.094470 21 6 0 -3.089147 2.662022 1.353781 22 6 0 2.397835 -1.348101 2.366198 23 6 0 -5.720262 -0.881231 -1.093542 24 6 0 3.937128 -0.570121 0.504538 25 6 0 -2.655607 3.746362 -0.377888 26 6 0 5.120668 -0.636219 1.247369 27 6 0 3.989590 -0.091555 -0.808288 28 6 0 6.324538 -0.230105 0.700029 29 6 0 5.189443 0.316200 -1.365548 30 6 0 6.364495 0.249924 -0.612533 31 6 0 7.610702 0.671256 -1.184024 32 1 0 -1.541915 -2.019586 1.017021 33 1 0 -0.345652 1.026702 1.126240 34 1 0 -1.811774 0.414559 1.925206 35 1 0 -0.142167 -2.124442 -1.698775 36 1 0 -1.790170 -2.697952 -1.378301 37 1 0 -0.409417 -3.502340 -0.615962 38 1 0 -1.040492 1.204227 -1.362701 39 1 0 -2.815919 0.030275 -2.537550 40 1 0 -5.977902 -1.396746 0.987568 41 1 0 -5.224074 -0.337079 -3.102017 42 1 0 -3.493211 2.294115 2.286062 43 1 0 3.083718 -1.388986 3.198410 44 1 0 -2.683378 4.505141 -1.146716 45 1 0 5.108749 -1.015522 2.262765 46 1 0 3.072990 -0.043824 -1.382715 47 1 0 7.237131 -0.285561 1.282056 48 1 0 5.221876 0.687739 -2.383271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628548 4.258001 6.293799 0.000000 5 N 5.099220 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299914 8.705323 3.122456 4.784736 7 N 5.971794 4.709159 6.520019 2.792880 1.353061 8 N 7.173334 4.928727 6.355562 4.797117 2.186860 9 N 9.348712 12.794776 15.771951 9.517026 11.019183 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691361 2.938083 6.376878 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219907 1.355589 3.584306 3.731101 3.451995 17 C 6.257887 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401860 5.642481 19 C 6.516369 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656648 21 C 5.972016 3.775046 6.077468 4.213067 1.341063 22 C 1.717333 5.979624 10.134284 5.148944 5.875996 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599890 11.123984 5.187704 6.581994 25 C 7.105377 5.335498 6.583577 4.034643 2.089913 26 C 4.708383 8.689286 12.424108 6.557313 7.722833 27 C 4.970609 8.015408 11.062571 4.887660 6.626355 28 C 6.081071 9.958835 13.526682 7.471868 8.727455 29 C 6.287751 9.374802 12.282856 6.053271 7.770502 30 C 6.763470 10.270546 13.466285 7.258640 8.752096 31 C 8.193881 11.663870 14.730358 8.484795 9.987239 32 H 2.772095 2.336314 6.047746 3.301753 4.109666 33 H 3.316591 3.871643 7.430924 2.586452 2.073617 34 H 3.412152 2.283809 6.344820 3.351883 2.059544 35 H 4.371212 4.959768 6.956342 2.513383 5.186005 36 H 4.780914 3.942156 5.466440 3.089465 5.179009 37 H 3.808036 4.623011 7.074197 3.836100 5.939946 38 H 5.232235 4.594774 6.396431 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869904 40 H 6.911908 2.573242 2.606734 5.833754 5.187005 41 H 8.350654 5.187911 2.590514 4.760500 5.457609 42 H 5.866593 3.401082 6.105781 4.884755 2.130107 43 H 2.453444 6.790889 11.092438 6.193327 6.702864 44 H 8.044877 6.337299 7.074836 4.632485 3.131080 45 H 4.439776 8.667339 12.658922 7.060058 7.987538 46 H 4.895007 7.392151 10.139801 3.947874 5.952585 47 H 6.782489 10.818819 14.519682 8.513860 9.642870 48 H 7.109290 9.848835 12.403139 6.198708 8.058409 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936355 2.250005 0.000000 9 N 7.606619 10.640022 12.606893 0.000000 10 C 3.216680 2.982711 4.496955 10.349888 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547738 2.433840 3.607640 10.364648 1.545770 13 C 4.662615 3.414852 4.395578 11.798535 1.534867 14 C 3.024354 5.387506 7.022748 10.091629 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284756 4.648959 12.889418 2.569216 17 C 5.496463 3.706553 4.730305 12.203348 2.549174 18 C 1.379944 5.997646 7.738431 6.860809 4.434167 19 C 6.833880 5.204265 5.194800 14.190369 3.858991 20 C 6.829039 4.725097 5.264766 13.560277 3.840554 21 C 6.024518 2.196521 1.320054 12.195744 3.602616 22 C 2.309579 6.497140 7.943005 7.766670 4.815497 23 C 7.382332 5.362223 5.460623 14.471751 4.324852 24 C 2.457185 6.696862 8.571192 5.386514 5.537189 25 C 6.389259 1.319905 1.353287 11.668191 4.129642 26 C 3.741227 7.889603 9.654181 4.826546 6.828455 27 C 2.830046 6.464139 8.520401 4.829514 5.580084 28 C 4.874757 8.733848 10.565395 3.505536 7.920726 29 C 4.213303 7.466117 9.536834 3.508047 6.869379 30 C 5.067518 8.547972 10.515001 2.591444 7.942322 31 C 6.467559 9.675825 11.647866 1.157166 9.262362 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927063 2.737090 4.160666 9.380643 2.157689 34 H 4.017197 3.305957 3.916625 11.038402 2.189878 35 H 2.791850 5.289301 7.165928 9.303383 2.824368 36 H 4.060108 5.511328 6.982414 11.051298 2.769472 37 H 3.260343 6.392718 7.981139 10.143949 3.499911 38 H 3.774060 1.948026 4.079963 9.663153 1.941808 39 H 5.275916 3.568219 4.980937 11.509329 2.712315 40 H 7.561086 6.033644 5.737533 15.024117 4.719589 41 H 7.577489 5.307970 5.861070 13.982487 4.712732 42 H 6.367762 3.225841 2.147864 12.796031 4.009182 43 H 3.351606 7.358443 8.687288 7.734499 5.835518 44 H 7.101838 2.100456 2.148729 11.838255 4.965703 45 H 4.101078 8.320016 9.929536 5.628078 7.127242 46 H 2.447081 5.699244 7.841325 5.649219 4.787543 47 H 5.840710 9.693044 11.449669 3.485115 8.903827 48 H 4.842164 7.581263 9.713753 3.489397 7.188370 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839547 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427127 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123393 5.429183 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940432 5.536892 7.038968 5.331920 3.584671 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167121 6.686925 8.335227 6.594930 4.727562 27 C 5.213718 5.756892 7.038779 5.382985 4.116097 28 C 7.355703 7.803449 9.433176 7.669684 5.972979 29 C 6.573780 7.020121 8.305210 6.651796 5.500028 30 C 7.534404 7.952619 9.423993 7.698229 6.299844 31 C 8.913261 9.275532 10.725575 9.009089 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928326 6.399857 5.605358 43 H 4.950541 5.459990 7.196490 5.791722 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353204 6.880578 8.607982 6.893726 4.856512 46 H 4.557373 5.138971 6.185346 4.630867 3.704621 47 H 8.295853 8.714911 10.420349 8.640679 6.870248 48 H 7.035106 7.438017 8.547802 6.985698 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310492 6.802324 4.494545 4.988322 22 C 6.648287 7.298995 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251723 9.167429 25 C 4.866889 4.342548 7.253153 5.534448 5.064560 26 C 9.114134 9.158356 2.509402 10.477513 10.520473 27 C 8.087813 7.571482 2.481297 9.393143 8.944837 28 C 10.304474 10.148409 3.777946 11.661772 11.525001 29 C 9.405511 8.737002 3.759523 10.694419 10.101095 30 C 10.439442 9.964179 4.269390 11.764694 11.339262 31 C 11.787755 11.184374 5.703649 13.099163 12.550642 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887870 4.129996 4.747969 4.162402 5.119905 35 H 4.569600 3.850073 4.088663 5.593007 5.005584 36 H 3.391549 3.002030 5.344938 4.173274 3.848723 37 H 4.554644 4.627864 4.298094 5.514637 5.573662 38 H 4.021842 2.914375 4.930281 5.079691 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669595 4.803014 7.064682 4.355000 5.361143 43 H 7.567516 8.338520 2.208185 8.902138 9.583410 44 H 5.752688 4.892443 7.967896 6.315099 5.520072 45 H 9.242167 9.552523 2.738802 10.605494 10.886775 46 H 7.318872 6.606581 2.665639 8.581634 7.970603 47 H 11.238939 11.180437 4.653033 12.603902 12.554991 48 H 9.739574 8.813995 4.626657 10.975814 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046464 8.836926 0.000000 24 C 7.780521 2.537805 9.793663 0.000000 25 C 2.088642 7.682501 5.596328 7.929367 0.000000 26 C 8.848208 3.028593 11.093496 1.398904 9.072978 27 C 7.897167 3.766955 9.746086 1.398316 7.685929 28 C 9.869613 4.409652 12.195002 2.419412 9.880142 29 C 9.024006 4.948626 10.978593 2.418901 8.618950 30 C 9.952686 5.211613 12.147108 2.795073 9.676899 31 C 11.175436 6.622375 13.421363 4.229350 10.747243 32 H 4.942145 4.218151 4.817563 5.690650 6.035913 33 H 3.202001 3.834567 6.119974 4.612869 3.872318 34 H 2.647508 4.585002 5.105702 6.003146 4.137294 35 H 6.396330 4.855751 5.746915 4.889903 6.521386 36 H 6.154750 5.777781 4.339031 6.393332 6.578677 37 H 7.004298 4.627600 5.941664 5.361519 7.592478 38 H 3.701544 5.678129 5.130481 5.604604 3.168739 39 H 4.705656 7.289025 3.369156 7.430909 4.301063 40 H 4.995259 8.488577 2.159434 9.961147 6.273250 41 H 5.779849 9.434884 2.139224 9.848308 5.540071 42 H 1.080634 6.926512 5.144346 8.160123 3.147575 43 H 7.610361 1.079206 9.807586 2.942073 8.491264 44 H 3.132766 8.509978 6.183728 8.503883 1.080562 45 H 9.030841 2.733197 11.338003 2.159268 9.483344 46 H 7.265118 4.026328 8.837769 2.141366 6.942046 47 H 10.738967 5.071799 13.186824 3.402283 10.811017 48 H 9.323972 5.888744 11.129037 3.401798 8.685130 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512903 8.385550 33 H 5.714948 4.877215 6.800931 6.111555 6.975155 34 H 7.044313 6.433037 8.253255 7.736652 8.562628 35 H 6.212246 4.690097 7.152695 5.873146 7.011005 36 H 7.674931 6.365834 8.732595 7.602649 8.704880 37 H 6.501422 5.569713 7.601678 6.818384 7.743732 38 H 6.939712 5.223806 7.781763 6.292908 7.503818 39 H 8.818120 7.022830 9.700395 8.095750 9.382640 40 H 11.127630 10.211734 12.360977 11.540404 12.554147 41 H 11.225878 9.498057 12.158842 10.577497 11.867479 42 H 9.157765 8.441489 10.260379 9.624702 10.476399 43 H 2.919312 4.307848 4.252979 5.307679 5.288933 44 H 9.647195 8.110035 10.342900 8.920563 10.012804 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292601 3.274576 0.000000 34 H 9.925535 2.612027 1.778364 0.000000 35 H 8.257595 3.057096 4.236960 4.729414 0.000000 36 H 9.988278 2.501875 4.715126 4.538871 1.774128 37 H 9.058913 2.479464 4.852994 4.875062 1.772712 38 H 8.669437 4.038252 2.590202 3.468253 3.464098 39 H 10.533627 4.296510 4.529729 4.590443 3.534869 40 H 13.915552 4.479596 6.133071 4.638600 6.465430 41 H 13.016409 5.775432 6.598262 6.122232 5.566825 42 H 11.746150 4.901637 3.585896 2.547583 6.828768 43 H 6.629020 5.152921 4.678677 5.370258 5.910131 44 H 10.984906 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840421 5.934043 7.074795 6.670504 46 H 4.598004 5.564146 4.373557 5.917210 3.842669 47 H 2.671442 8.952582 7.697071 9.098708 8.168285 48 H 2.673004 8.039929 6.590063 8.252868 6.095068 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686482 2.431167 0.000000 40 H 4.982728 6.165456 6.055315 4.945805 0.000000 41 H 4.509614 6.275370 4.785729 2.500557 4.291370 42 H 6.422511 7.178468 4.529587 5.371306 4.634892 43 H 6.812816 5.587279 6.673649 8.349925 9.327424 44 H 7.261957 8.341004 3.693476 4.687901 7.088111 45 H 7.980164 6.702349 7.475591 9.324005 11.166257 46 H 5.540284 4.967535 4.298693 6.001531 9.453427 47 H 9.715415 8.509984 8.816646 10.758854 13.264937 48 H 7.851220 7.238204 6.365970 8.066115 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479566 7.592997 0.000000 44 H 5.807360 4.162743 9.320958 0.000000 45 H 11.662265 9.216722 2.261782 10.139997 0.000000 46 H 8.478400 7.876603 4.774545 7.340610 4.286961 47 H 13.210011 11.081651 4.705401 11.281235 2.454515 48 H 10.520681 10.016779 6.327690 8.865364 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423757112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2278 79. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000265 -0.000001375 -0.000000983 2 9 0.000000198 -0.000001130 -0.000000255 3 9 -0.000000045 0.000000401 0.000000021 4 8 -0.000000114 0.000000654 0.000000247 5 7 -0.000000041 -0.000000467 0.000001298 6 7 0.000000062 -0.000000011 -0.000000613 7 7 -0.000000233 0.000000047 0.000001722 8 7 -0.000000223 -0.000000542 0.000002349 9 7 -0.000000204 0.000001334 -0.000000059 10 6 0.000000002 -0.000000005 0.000000092 11 6 0.000000109 -0.000000167 -0.000000723 12 6 0.000000018 -0.000000585 0.000000595 13 6 0.000000015 0.000000107 0.000000022 14 6 0.000000056 0.000000459 -0.000001271 15 6 0.000000143 -0.000000498 -0.000000736 16 6 0.000000041 -0.000000488 -0.000000066 17 6 -0.000000146 0.000000768 0.000000151 18 6 0.000000137 -0.000000470 -0.000000740 19 6 0.000000055 -0.000000373 -0.000000140 20 6 -0.000000179 0.000000873 0.000000190 21 6 0.000000082 -0.000000972 0.000001753 22 6 0.000000248 -0.000001189 -0.000000865 23 6 -0.000000028 0.000000318 0.000000002 24 6 0.000000040 -0.000000082 -0.000000609 25 6 -0.000000148 0.000000106 0.000002284 26 6 0.000000115 -0.000000421 -0.000000683 27 6 -0.000000051 0.000000606 -0.000000309 28 6 0.000000074 -0.000000055 -0.000000527 29 6 -0.000000161 0.000000969 -0.000000197 30 6 -0.000000106 0.000000650 -0.000000328 31 6 -0.000000059 0.000001012 -0.000000218 32 1 0.000000175 -0.000000636 -0.000000931 33 1 0.000000021 -0.000000643 0.000000637 34 1 0.000000133 -0.000001152 0.000000409 35 1 -0.000000031 0.000000906 -0.000001094 36 1 0.000000017 0.000000653 -0.000001281 37 1 0.000000119 0.000000308 -0.000001823 38 1 -0.000000162 0.000000692 0.000000782 39 1 -0.000000200 0.000001218 0.000000283 40 1 0.000000147 -0.000000835 -0.000000241 41 1 -0.000000224 0.000001416 0.000000280 42 1 0.000000056 -0.000001413 0.000001574 43 1 0.000000325 -0.000001596 -0.000000938 44 1 -0.000000331 0.000000490 0.000002701 45 1 0.000000226 -0.000000963 -0.000000886 46 1 -0.000000094 0.000000869 -0.000000222 47 1 0.000000118 -0.000000313 -0.000000659 48 1 -0.000000216 0.000001527 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000738 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 0.000000036 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= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.48774467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92964 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 -0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12367 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 0.00000 0.00000 -0.00000 -0.00000 -2.80332 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11147 0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000033 0.000004 NO Predicted change in Energy=-1.890906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756094 2.566249 2 9 0 -3.543379 -1.064378 1.751924 3 9 0 -7.013226 -1.084942 -1.384330 4 8 0 -0.862908 0.247601 -1.285239 5 7 0 -2.102847 2.038666 0.692630 6 7 0 1.537945 -1.033569 0.245857 7 7 0 -1.813314 2.731625 -0.432871 8 7 0 -3.461647 3.752067 0.709153 9 7 0 8.616637 1.011374 -1.643848 10 6 0 -1.550179 -0.226192 -0.152439 11 6 0 -0.892481 -1.580438 0.255427 12 6 0 -1.404826 0.801795 0.992778 13 6 0 -3.031915 -0.458059 -0.478802 14 6 0 -0.804414 -2.536405 -0.938026 15 6 0 0.471518 -1.408361 0.874407 16 6 0 -3.957968 -0.864470 0.476866 17 6 0 -3.518063 -0.274832 -1.772116 18 6 0 2.642580 -0.990300 1.071783 19 6 0 -5.295657 -1.082338 0.208415 20 6 0 -4.853726 -0.481087 -2.094463 21 6 0 -3.089127 2.662017 1.353792 22 6 0 2.397831 -1.348130 2.366187 23 6 0 -5.720268 -0.881212 -1.093531 24 6 0 3.937124 -0.570124 0.504538 25 6 0 -2.655598 3.746358 -0.377878 26 6 0 5.120654 -0.636163 1.247391 27 6 0 3.989596 -0.091608 -0.808305 28 6 0 6.324523 -0.230041 0.700055 29 6 0 5.189449 0.316154 -1.365563 30 6 0 6.364490 0.249937 -0.612525 31 6 0 7.610696 0.671278 -1.184012 32 1 0 -1.541919 -2.019597 1.017005 33 1 0 -0.345637 1.026690 1.126228 34 1 0 -1.811755 0.414550 1.925203 35 1 0 -0.142170 -2.124445 -1.698791 36 1 0 -1.790175 -2.697950 -1.378321 37 1 0 -0.409427 -3.502346 -0.615984 38 1 0 -1.040492 1.204223 -1.362708 39 1 0 -2.815925 0.030273 -2.537552 40 1 0 -5.977903 -1.396722 0.987581 41 1 0 -5.224085 -0.337066 -3.102009 42 1 0 -3.493184 2.294108 2.286075 43 1 0 3.083714 -1.389028 3.198400 44 1 0 -2.683374 4.505139 -1.146705 45 1 0 5.108728 -1.015421 2.262804 46 1 0 3.073004 -0.043920 -1.382749 47 1 0 7.237107 -0.285449 1.282100 48 1 0 5.221890 0.687654 -2.383299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729054 4.677215 0.000000 4 O 4.628554 4.258001 6.293799 0.000000 5 N 5.099224 3.581357 6.179200 2.942334 0.000000 6 N 2.557395 5.299910 8.705324 3.122458 4.784725 7 N 5.971803 4.709150 6.520010 2.792881 1.353061 8 N 7.173337 4.928712 6.355551 4.797117 2.186860 9 N 9.348713 12.794765 15.771953 9.517023 11.019156 10 C 3.870991 2.881319 5.665676 1.407145 2.479750 11 C 2.835718 3.087569 6.355929 2.390869 3.841100 12 C 3.691366 2.938081 6.376878 2.406276 1.451609 13 C 5.019701 2.367564 4.130835 2.419274 2.910165 14 C 3.908874 4.111523 6.391813 2.806184 5.027548 15 C 1.748212 4.124046 7.824824 3.031002 4.306088 16 C 5.219904 1.355589 3.584306 3.731101 3.451989 17 C 6.257885 3.611493 3.608715 2.749515 3.664708 18 C 2.536379 6.223678 9.963736 4.401862 5.642470 19 C 6.516364 2.335213 2.342410 4.863025 4.491010 20 C 7.393015 4.105110 2.352099 4.136721 4.656649 21 C 5.972017 3.775033 6.077464 4.213068 1.341063 22 C 1.717332 5.979616 10.134280 5.148950 5.875991 23 C 7.477729 3.587340 1.340824 4.990483 4.980140 24 C 3.983455 7.599881 11.123984 5.187705 6.581976 25 C 7.105385 5.335485 6.583565 4.034643 2.089913 26 C 4.708383 8.689268 12.424105 6.557306 7.722786 27 C 4.970610 8.015409 11.062577 4.887671 6.626367 28 C 6.081072 9.958817 13.526679 7.471860 8.727408 29 C 6.287752 9.374800 12.282862 6.053278 7.770507 30 C 6.763471 10.270536 13.466286 7.258638 8.752072 31 C 8.193882 11.663859 14.730360 8.484792 9.987214 32 H 2.772094 2.336320 6.047742 3.301752 4.109666 33 H 3.316602 3.871642 7.430924 2.586449 2.073617 34 H 3.412149 2.283807 6.344823 3.351883 2.059544 35 H 4.371209 4.959778 6.956354 2.513382 5.186004 36 H 4.780912 3.942171 5.466451 3.089459 5.179009 37 H 3.808030 4.623022 7.074204 3.836098 5.939946 38 H 5.232244 4.594771 6.396428 0.976045 2.459534 39 H 6.472757 4.486319 4.493435 2.330192 3.869909 40 H 6.911902 2.573242 2.606734 5.833754 5.186997 41 H 8.350651 5.187911 2.590514 4.760500 5.457611 42 H 5.866590 3.401069 6.105779 4.884755 2.130107 43 H 2.453443 6.790880 11.092433 6.193334 6.702863 44 H 8.044886 6.337285 7.074821 4.632486 3.131079 45 H 4.439776 8.667315 12.658917 7.060047 7.987471 46 H 4.895009 7.392161 10.139811 3.947898 5.952630 47 H 6.782489 10.818796 14.519677 8.513848 9.642807 48 H 7.109292 9.848838 12.403148 6.198721 8.058433 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.936345 2.250005 0.000000 9 N 7.606619 10.640001 12.606862 0.000000 10 C 3.216677 2.982710 4.496954 10.349880 0.000000 11 C 2.491210 4.462687 5.936506 10.037334 1.559777 12 C 3.547725 2.433840 3.607639 10.364624 1.545770 13 C 4.662613 3.414847 4.395574 11.798531 1.534867 14 C 3.024358 5.387505 7.022747 10.091637 2.551549 15 C 1.293372 4.906009 6.490541 8.862263 2.557185 16 C 5.503365 4.284748 4.648947 12.889411 2.569216 17 C 5.496464 3.706552 4.730306 12.203349 2.549174 18 C 1.379944 5.997642 7.738420 6.860810 4.434164 19 C 6.833879 5.204255 5.194786 14.190365 3.858991 20 C 6.829041 4.725094 5.264764 13.560280 3.840554 21 C 6.024505 2.196521 1.320054 12.195711 3.602615 22 C 2.309579 6.497143 7.943001 7.766672 4.815496 23 C 7.382332 5.362215 5.460614 14.471751 4.324852 24 C 2.457185 6.696852 8.571174 5.386515 5.537184 25 C 6.389253 1.319905 1.353287 11.668166 4.129640 26 C 3.741230 7.889562 9.654127 4.826546 6.828441 27 C 2.830043 6.464161 8.520420 4.829514 5.580088 28 C 4.874759 8.733807 10.565340 3.505536 7.920713 29 C 4.213301 7.466131 9.536845 3.508047 6.869381 30 C 5.067518 8.547955 10.514976 2.591444 7.942315 31 C 6.467559 9.675805 11.647838 1.157166 9.262355 32 H 3.324528 4.974928 6.090340 10.929922 2.141021 33 H 2.927047 2.737091 4.160667 9.380614 2.157689 34 H 4.017181 3.305957 3.916624 11.038373 2.189878 35 H 2.791854 5.289300 7.165928 9.303391 2.824369 36 H 4.060111 5.511324 6.982412 11.051305 2.769472 37 H 3.260351 6.392717 7.981137 10.143964 3.499911 38 H 3.774060 1.948027 4.079965 9.663145 1.941807 39 H 5.275918 3.568223 4.980944 11.509333 2.712315 40 H 7.561085 6.033633 5.737516 15.024112 4.719589 41 H 7.577491 5.307968 5.861071 13.982493 4.712732 42 H 6.367746 3.225840 2.147864 12.795994 4.009181 43 H 3.351606 7.358450 8.687287 7.734503 5.835518 44 H 7.101834 2.100456 2.148729 11.838234 4.965701 45 H 4.101084 8.319957 9.929457 5.628077 7.127224 46 H 2.447073 5.699301 7.841381 5.649220 4.787558 47 H 5.840713 9.692986 11.449592 3.485115 8.903809 48 H 4.842160 7.581298 9.713789 3.489397 7.188377 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901632 3.874054 2.487047 0.000000 16 C 3.155766 3.092110 1.391419 3.839556 4.480425 17 C 3.564999 3.642738 1.393762 3.629643 4.919932 18 C 3.675780 4.427114 5.906563 4.279199 2.219739 19 C 4.431510 4.393604 2.446737 4.857973 5.814649 20 C 4.735190 4.803307 2.435136 4.686001 6.167030 21 C 4.902049 2.535276 3.618915 6.123392 5.429178 22 C 3.916047 4.579151 6.194218 4.752284 2.437154 23 C 5.061238 5.080181 2.790017 5.189361 6.518350 24 C 4.940433 5.536874 7.038965 5.331926 3.584672 25 C 5.646629 3.480457 4.222431 6.573718 6.157776 26 C 6.167125 6.686885 8.335217 6.594952 4.727565 27 C 5.213715 5.756897 7.038784 5.382973 4.116095 28 C 7.355706 7.803410 9.433166 7.669705 5.972981 29 C 6.573777 7.020119 8.305214 6.651788 5.500026 30 C 7.534404 7.952598 9.423989 7.698236 6.299845 31 C 8.913261 9.275509 10.725571 9.009096 7.715559 32 H 1.092992 2.824825 2.626010 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143340 2.580820 34 H 2.759201 1.088562 2.833633 4.233314 3.104917 35 H 2.162840 4.171537 3.551879 1.089514 2.740572 36 H 2.173435 4.244858 2.714436 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717002 38 H 3.224066 2.417230 2.740481 3.772053 3.757187 39 H 3.754299 3.879391 2.126869 3.632148 4.951607 40 H 5.141139 5.074104 3.422019 5.636650 6.450424 41 H 5.619710 5.714108 3.420740 5.390121 7.028474 42 H 5.089135 2.874171 3.928326 6.399857 5.605350 43 H 4.950540 5.459987 7.196488 5.791721 3.496410 44 H 6.496732 4.463948 5.020051 7.290911 7.000552 45 H 6.353213 6.880525 8.607968 6.893762 4.856518 46 H 4.557366 5.139001 6.185359 4.630835 3.704617 47 H 8.295858 8.714861 10.420335 8.640708 6.870251 48 H 7.035101 7.438029 8.547810 6.985679 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628499 6.822989 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736308 4.310495 6.802309 4.494536 4.988324 22 C 6.648282 7.298995 1.365074 7.994773 8.557701 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900626 7.800652 1.474503 9.251719 9.167431 25 C 4.866878 4.342547 7.253147 5.534434 5.064556 26 C 9.114122 9.158352 2.509402 10.477504 10.520470 27 C 8.087816 7.571489 2.481297 9.393147 8.944845 28 C 10.304462 10.148405 3.777946 11.661763 11.524999 29 C 9.405512 8.737008 3.759524 10.694421 10.101102 30 C 10.439436 9.964180 4.269391 11.764690 11.339264 31 C 11.787749 11.184375 5.703650 13.099159 12.550645 32 H 2.731916 3.837779 4.309581 3.952572 4.797532 33 H 4.128813 4.489838 3.605642 5.458304 5.741873 34 H 2.887872 4.130000 4.747950 4.162404 5.119909 35 H 4.569610 3.850078 4.088666 5.593019 5.005592 36 H 3.391562 3.002028 5.344941 4.173289 3.848725 37 H 4.554652 4.627862 4.298102 5.514646 5.573662 38 H 4.021839 2.914374 4.930284 5.079687 4.232787 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630469 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669589 4.803019 7.064662 4.354994 5.361147 43 H 7.567509 8.338520 2.208185 8.902131 9.583408 44 H 5.752676 4.892440 7.967894 6.315083 5.520065 45 H 9.242150 9.552516 2.738804 10.605481 10.886771 46 H 7.318883 6.606595 2.665639 8.581644 7.970615 47 H 11.238923 11.180430 4.653034 12.603889 12.554987 48 H 9.739580 8.814005 4.626657 10.975821 10.147286 21 22 23 24 25 21 C 0.000000 22 C 6.871166 0.000000 23 C 5.046460 8.836922 0.000000 24 C 7.780499 2.537805 9.793663 0.000000 25 C 2.088642 7.682503 5.596317 7.929355 0.000000 26 C 8.848153 3.028591 11.093491 1.398905 9.072932 27 C 7.897179 3.766957 9.746091 1.398316 7.685952 28 C 9.869558 4.409652 12.194998 2.419412 9.880094 29 C 9.024011 4.948629 10.978598 2.418901 8.618966 30 C 9.952658 5.211615 12.147108 2.795073 9.676880 31 C 11.175406 6.622377 13.421364 4.229351 10.747221 32 H 4.942144 4.218150 4.817560 5.690651 6.035911 33 H 3.202001 3.834565 6.119974 4.612847 3.872319 34 H 2.647508 4.584988 5.105705 6.003123 4.137294 35 H 6.396330 4.855751 5.746926 4.889909 6.521385 36 H 6.154751 5.777781 4.339041 6.393337 6.578674 37 H 7.004297 4.627601 5.941669 5.361530 7.592476 38 H 3.701545 5.678136 5.130477 5.604603 3.168740 39 H 4.705664 7.289026 3.369156 7.430913 4.301068 40 H 4.995247 8.488570 2.159433 9.961142 6.273234 41 H 5.779854 9.434883 2.139224 9.848312 5.540070 42 H 1.080634 6.926498 5.144346 8.160097 3.147575 43 H 7.610355 1.079206 9.807581 2.942074 8.491269 44 H 3.132766 8.509983 6.183715 8.503875 1.080562 45 H 9.030762 2.733193 11.337996 2.159269 9.483275 46 H 7.265164 4.026332 8.837780 2.141366 6.942108 47 H 10.738892 5.071798 13.186816 3.402283 10.810949 48 H 9.323999 5.888747 11.129046 3.401798 8.685171 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808586 6.135679 8.073653 7.512901 8.385551 33 H 5.714901 4.877219 6.800885 6.111551 6.975128 34 H 7.044268 6.433035 8.253212 7.736645 8.562601 35 H 6.212268 4.690083 7.152716 5.873136 7.011012 36 H 7.674952 6.365822 8.732614 7.602640 8.704886 37 H 6.501458 5.569697 7.601712 6.818374 7.743745 38 H 6.939694 5.223823 7.781745 6.292920 7.503812 39 H 8.818119 7.022839 9.700394 8.095758 9.382644 40 H 11.127619 10.211737 12.360966 11.540406 12.554142 41 H 11.225879 9.498066 12.158844 10.577506 11.867484 42 H 9.157705 8.441495 10.260320 9.624701 10.476366 43 H 2.919308 4.307854 4.252978 5.307685 5.288936 44 H 9.647152 8.110064 10.342855 8.920585 10.012788 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292572 3.274582 0.000000 34 H 9.925508 2.612031 1.778364 0.000000 35 H 8.257601 3.057096 4.236954 4.729412 0.000000 36 H 9.988284 2.501876 4.715124 4.538875 1.774128 37 H 9.058927 2.479463 4.852993 4.875062 1.772712 38 H 8.669430 4.038252 2.590201 3.468254 3.464096 39 H 10.533631 4.296503 4.529730 4.590447 3.534869 40 H 13.915547 4.479597 6.133071 4.638601 6.465443 41 H 13.016415 5.775425 6.598263 6.122236 5.566831 42 H 11.746115 4.901635 3.585895 2.547582 6.828767 43 H 6.629023 5.152920 4.678679 5.370246 5.910130 44 H 10.984888 6.968267 4.767688 5.189341 7.121369 45 H 4.580975 6.840430 5.933980 7.074735 6.670539 46 H 4.598005 5.564139 4.373589 5.917230 3.842631 47 H 2.671442 8.952589 7.697013 9.098653 8.168313 48 H 2.673004 8.039924 6.590074 8.252874 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973565 4.807040 0.000000 39 H 3.136747 4.686476 2.431168 0.000000 40 H 4.982745 6.165468 6.055311 4.945804 0.000000 41 H 4.509613 6.275369 4.785728 2.500557 4.291370 42 H 6.422514 7.178467 4.529588 5.371313 4.634882 43 H 6.812815 5.587277 6.673659 8.349928 9.327415 44 H 7.261951 8.341002 3.693476 4.687904 7.088093 45 H 7.980198 6.702406 7.475564 9.324002 11.166242 46 H 5.540253 4.967491 4.298734 6.001547 9.453436 47 H 9.715443 8.510031 8.816619 10.758851 13.264922 48 H 7.851200 7.238178 6.365993 8.066127 11.880353 41 42 43 44 45 41 H 0.000000 42 H 6.241037 0.000000 43 H 10.479565 7.592985 0.000000 44 H 5.807355 4.162743 9.320968 0.000000 45 H 11.662264 9.216638 2.261770 10.139930 0.000000 46 H 8.478413 7.876641 4.774553 7.340678 4.286962 47 H 13.210011 11.081571 4.705397 11.281169 2.454514 48 H 10.520693 10.016799 6.327698 8.865413 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8429901197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2767 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000269 -0.000001351 -0.000000964 2 9 0.000000183 -0.000001151 -0.000000259 3 9 -0.000000166 0.000000372 -0.000000034 4 8 -0.000000061 0.000000642 0.000000163 5 7 -0.000000132 -0.000000406 0.000001409 6 7 0.000000079 -0.000000119 -0.000000618 7 7 -0.000000139 0.000000241 0.000001608 8 7 -0.000000018 -0.000000544 0.000002403 9 7 -0.000000190 0.000001263 -0.000000068 10 6 -0.000000038 -0.000000031 0.000000072 11 6 0.000000076 -0.000000212 -0.000000760 12 6 0.000000068 -0.000000659 0.000000577 13 6 -0.000000156 0.000000044 0.000000027 14 6 0.000000029 0.000000441 -0.000001297 15 6 0.000000188 -0.000000418 -0.000000726 16 6 0.000000202 -0.000000424 -0.000000185 17 6 -0.000000093 0.000000799 0.000000224 18 6 0.000000096 -0.000000470 -0.000000633 19 6 0.000000043 -0.000000409 -0.000000099 20 6 -0.000000102 0.000000920 0.000000109 21 6 -0.000000096 -0.000000980 0.000001689 22 6 0.000000273 -0.000001138 -0.000000882 23 6 0.000000034 0.000000293 0.000000119 24 6 0.000000149 -0.000000092 -0.000000472 25 6 -0.000000261 -0.000000023 0.000002296 26 6 0.000000165 -0.000000393 -0.000000745 27 6 -0.000000105 0.000000655 -0.000000372 28 6 -0.000000056 -0.000000128 -0.000000537 29 6 -0.000000102 0.000001005 -0.000000178 30 6 0.000000015 0.000000620 -0.000000291 31 6 -0.000000179 0.000001078 -0.000000198 32 1 0.000000207 -0.000000638 -0.000000910 33 1 0.000000033 -0.000000619 0.000000638 34 1 0.000000102 -0.000001156 0.000000441 35 1 -0.000000039 0.000000918 -0.000001080 36 1 0.000000026 0.000000658 -0.000001270 37 1 0.000000115 0.000000305 -0.000001818 38 1 -0.000000150 0.000000687 0.000000789 39 1 -0.000000203 0.000001237 0.000000312 40 1 0.000000154 -0.000000860 -0.000000220 41 1 -0.000000249 0.000001418 0.000000255 42 1 0.000000040 -0.000001378 0.000001570 43 1 0.000000315 -0.000001587 -0.000000979 44 1 -0.000000321 0.000000482 0.000002728 45 1 0.000000226 -0.000001007 -0.000000925 46 1 -0.000000108 0.000000922 -0.000000223 47 1 0.000000116 -0.000000374 -0.000000674 48 1 -0.000000241 0.000001568 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002728 RMS 0.000000741 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 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.27D-11 DEPred=-1.89D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.86046571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 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 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.225504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756059 2.566263 2 9 0 -3.543382 -1.064393 1.751919 3 9 0 -7.013218 -1.084969 -1.384347 4 8 0 -0.862906 0.247608 -1.285230 5 7 0 -2.102863 2.038671 0.692631 6 7 0 1.537948 -1.033561 0.245862 7 7 0 -1.813324 2.731631 -0.432869 8 7 0 -3.461664 3.752072 0.709146 9 7 0 8.616647 1.011338 -1.643864 10 6 0 -1.550182 -0.226186 -0.152433 11 6 0 -0.892478 -1.580429 0.255438 12 6 0 -1.404840 0.801803 0.992784 13 6 0 -3.031915 -0.458062 -0.478803 14 6 0 -0.804408 -2.536399 -0.938013 15 6 0 0.471520 -1.408345 0.874417 16 6 0 -3.957968 -0.864483 0.476860 17 6 0 -3.518059 -0.274832 -1.772118 18 6 0 2.642583 -0.990286 1.071787 19 6 0 -5.295655 -1.082359 0.208405 20 6 0 -4.853720 -0.481095 -2.094470 21 6 0 -3.089147 2.662022 1.353787 22 6 0 2.397834 -1.348099 2.366196 23 6 0 -5.720263 -0.881231 -1.093542 24 6 0 3.937128 -0.570120 0.504538 25 6 0 -2.655609 3.746364 -0.377881 26 6 0 5.120665 -0.636204 1.247375 27 6 0 3.989594 -0.091571 -0.808294 28 6 0 6.324536 -0.230092 0.700035 29 6 0 5.189448 0.316182 -1.365555 30 6 0 6.364497 0.249921 -0.612533 31 6 0 7.610704 0.671251 -1.184024 32 1 0 -1.541914 -2.019587 1.017017 33 1 0 -0.345653 1.026701 1.126242 34 1 0 -1.811775 0.414556 1.925206 35 1 0 -0.142166 -2.124439 -1.698779 36 1 0 -1.790169 -2.697949 -1.378307 37 1 0 -0.409417 -3.502338 -0.615968 38 1 0 -1.040494 1.204230 -1.362700 39 1 0 -2.815921 0.030281 -2.537550 40 1 0 -5.977900 -1.396751 0.987567 41 1 0 -5.224077 -0.337073 -3.102016 42 1 0 -3.493209 2.294114 2.286068 43 1 0 3.083717 -1.388986 3.198409 44 1 0 -2.683381 4.505144 -1.146708 45 1 0 5.108744 -1.015493 2.262775 46 1 0 3.072996 -0.043851 -1.382726 47 1 0 7.237126 -0.285535 1.282067 48 1 0 5.221884 0.687708 -2.383282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628547 4.258001 6.293800 0.000000 5 N 5.099217 3.581368 6.179203 2.942334 0.000000 6 N 2.557395 5.299913 8.705324 3.122457 4.784738 7 N 5.971792 4.709160 6.520018 2.792880 1.353061 8 N 7.173330 4.928731 6.355566 4.797118 2.186860 9 N 9.348712 12.794777 15.771954 9.517029 11.019189 10 C 3.870987 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691359 2.938084 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910167 14 C 3.908879 4.111510 6.391805 2.806186 5.027549 15 C 1.748212 4.124046 7.824825 3.030998 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223684 9.963737 4.401860 5.642482 19 C 6.516367 2.335213 2.342410 4.863026 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972012 3.775050 6.077471 4.213069 1.341063 22 C 1.717333 5.979621 10.134283 5.148944 5.875994 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599888 11.123985 5.187705 6.581996 25 C 7.105375 5.335501 6.583579 4.034644 2.089913 26 C 4.708383 8.689282 12.424108 6.557312 7.722827 27 C 4.970610 8.015410 11.062574 4.887665 6.626367 28 C 6.081071 9.958832 13.526683 7.471868 8.727450 29 C 6.287752 9.374804 12.282859 6.053276 7.770514 30 C 6.763470 10.270546 13.466287 7.258642 8.752100 31 C 8.193881 11.663870 14.730361 8.484798 9.987244 32 H 2.772094 2.336312 6.047745 3.301753 4.109666 33 H 3.316588 3.871643 7.430923 2.586452 2.073617 34 H 3.412150 2.283809 6.344818 3.351883 2.059544 35 H 4.371213 4.959767 6.956344 2.513383 5.186006 36 H 4.780915 3.942154 5.466441 3.089464 5.179008 37 H 3.808038 4.623008 7.074197 3.836100 5.939947 38 H 5.232234 4.594775 6.396432 0.976045 2.459534 39 H 6.472757 4.486319 4.493435 2.330193 3.869903 40 H 6.911905 2.573242 2.606735 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760501 5.457608 42 H 5.866590 3.401088 6.105785 4.884756 2.130107 43 H 2.453444 6.790886 11.092437 6.193327 6.702862 44 H 8.044874 6.337301 7.074838 4.632486 3.131080 45 H 4.439775 8.667332 12.658921 7.060055 7.987524 46 H 4.895008 7.392156 10.139805 3.947884 5.952606 47 H 6.782488 10.818814 14.519682 8.513859 9.642861 48 H 7.109291 9.848839 12.403144 6.198716 8.058427 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606619 10.640029 12.606898 0.000000 10 C 3.216681 2.982711 4.496957 10.349891 0.000000 11 C 2.491210 4.462688 5.936509 10.037334 1.559778 12 C 3.547739 2.433840 3.607640 10.364652 1.545770 13 C 4.662616 3.414852 4.395581 11.798538 1.534867 14 C 3.024354 5.387506 7.022750 10.091628 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557186 16 C 5.503367 4.284756 4.648963 12.889420 2.569216 17 C 5.496465 3.706552 4.730308 12.203351 2.549174 18 C 1.379944 5.997647 7.738430 6.860809 4.434167 19 C 6.833880 5.204265 5.194804 14.190371 3.858991 20 C 6.829041 4.725096 5.264769 13.560281 3.840554 21 C 6.024519 2.196521 1.320054 12.195748 3.602618 22 C 2.309579 6.497139 7.943002 7.766670 4.815496 23 C 7.382332 5.362222 5.460627 14.471754 4.324852 24 C 2.457185 6.696865 8.571192 5.386514 5.537190 25 C 6.389261 1.319905 1.353287 11.668198 4.129642 26 C 3.741227 7.889597 9.654172 4.826546 6.828453 27 C 2.830045 6.464153 8.520415 4.829514 5.580089 28 C 4.874757 8.733845 10.565388 3.505536 7.920726 29 C 4.213303 7.466131 9.536847 3.508047 6.869384 30 C 5.067518 8.547977 10.515005 2.591444 7.942324 31 C 6.467559 9.675831 11.647870 1.157166 9.262365 32 H 3.324527 4.974928 6.090343 10.929921 2.141021 33 H 2.927064 2.737091 4.160665 9.380648 2.157689 34 H 4.017198 3.305957 3.916624 11.038405 2.189878 35 H 2.791850 5.289301 7.165930 9.303382 2.824368 36 H 4.060108 5.511327 6.982415 11.051297 2.769471 37 H 3.260344 6.392718 7.981140 10.143948 3.499911 38 H 3.774062 1.948027 4.079965 9.663158 1.941808 39 H 5.275918 3.568217 4.980939 11.509334 2.712315 40 H 7.561085 6.033645 5.737538 15.024119 4.719588 41 H 7.577491 5.307968 5.861072 13.982492 4.712732 42 H 6.367763 3.225841 2.147864 12.796034 4.009184 43 H 3.351606 7.358442 8.687285 7.734499 5.835517 44 H 7.101840 2.100456 2.148729 11.838264 4.965703 45 H 4.101079 8.320004 9.929518 5.628078 7.127238 46 H 2.447080 5.699268 7.841348 5.649220 4.787551 47 H 5.840710 9.693036 11.449656 3.485115 8.903825 48 H 4.842163 7.581285 9.713775 3.489397 7.188377 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427128 5.906566 4.279196 2.219739 19 C 4.431507 4.393604 2.446737 4.857963 5.814650 20 C 4.735192 4.803305 2.435136 4.686000 6.167031 21 C 4.902051 2.535276 3.618920 6.123394 5.429183 22 C 3.916048 4.579156 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940433 5.536893 7.038969 5.331920 3.584671 25 C 5.646631 3.480457 4.222438 6.573720 6.157776 26 C 6.167122 6.686920 8.335226 6.594934 4.727563 27 C 5.213718 5.756902 7.038783 5.382980 4.116097 28 C 7.355703 7.803445 9.433176 7.669687 5.972979 29 C 6.573779 7.020130 8.305215 6.651791 5.500028 30 C 7.534404 7.952623 9.423995 7.698229 6.299844 31 C 8.913261 9.275536 10.725578 9.009088 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833630 4.233314 3.104926 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772055 3.757183 39 H 3.754303 3.879388 2.126868 3.632154 4.951608 40 H 5.141135 5.074106 3.422018 5.636637 6.450423 41 H 5.619713 5.714105 3.420740 5.390122 7.028476 42 H 5.089140 2.874172 3.928330 6.399860 5.605358 43 H 4.950541 5.459989 7.196489 5.791723 3.496410 44 H 6.496734 4.463948 5.020059 7.290914 7.000550 45 H 6.353206 6.880568 8.607979 6.893734 4.856513 46 H 4.557372 5.138988 6.185353 4.630857 3.704621 47 H 8.295854 8.714905 10.420347 8.640684 6.870248 48 H 7.035105 7.438031 8.547808 6.985690 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822990 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736320 4.310494 6.802323 4.494549 4.988324 22 C 6.648285 7.298995 1.365074 7.994776 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800652 1.474503 9.251723 9.167431 25 C 4.866891 4.342549 7.253153 5.534450 5.064561 26 C 9.114132 9.158356 2.509402 10.477511 10.520473 27 C 8.087816 7.571486 2.481297 9.393146 8.944841 28 C 10.304473 10.148410 3.777946 11.661771 11.525002 29 C 9.405514 8.737006 3.759523 10.694422 10.101099 30 C 10.439443 9.964182 4.269390 11.764695 11.339265 31 C 11.787756 11.184378 5.703649 13.099165 12.550645 32 H 2.731914 3.837785 4.309580 3.952572 4.797538 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887870 4.129996 4.747969 4.162401 5.119904 35 H 4.569600 3.850075 4.088663 5.593007 5.005586 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554643 4.627865 4.298096 5.514636 5.573662 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669600 4.803017 7.064680 4.355005 5.361146 43 H 7.567513 8.338520 2.208185 8.902136 9.583409 44 H 5.752690 4.892443 7.967896 6.315101 5.520073 45 H 9.242163 9.552522 2.738802 10.605491 10.886775 46 H 7.318877 6.606587 2.665639 8.581639 7.970609 47 H 11.238936 11.180437 4.653033 12.603900 12.554992 48 H 9.739579 8.814001 4.626657 10.975819 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046467 8.836925 0.000000 24 C 7.780521 2.537805 9.793664 0.000000 25 C 2.088642 7.682499 5.596329 7.929368 0.000000 26 C 8.848199 3.028592 11.093496 1.398904 9.072971 27 C 7.897179 3.766955 9.746089 1.398316 7.685943 28 C 9.869607 4.409652 12.195002 2.419412 9.880137 29 C 9.024019 4.948627 10.978596 2.418901 8.618965 30 C 9.952689 5.211613 12.147110 2.795073 9.676904 31 C 11.175440 6.622376 13.421366 4.229350 10.747249 32 H 4.942146 4.218150 4.817563 5.690650 6.035913 33 H 3.202000 3.834565 6.119973 4.612871 3.872318 34 H 2.647508 4.585001 5.105700 6.003147 4.137294 35 H 6.396331 4.855752 5.746916 4.889903 6.521387 36 H 6.154751 5.777782 4.339031 6.393332 6.578678 37 H 7.004299 4.627602 5.941663 5.361519 7.592479 38 H 3.701545 5.678129 5.130481 5.604607 3.168740 39 H 4.705658 7.289025 3.369156 7.430912 4.301063 40 H 4.995263 8.488575 2.159434 9.961146 6.273253 41 H 5.779851 9.434884 2.139224 9.848311 5.540072 42 H 1.080634 6.926509 5.144351 8.160123 3.147575 43 H 7.610357 1.079206 9.807584 2.942073 8.491262 44 H 3.132766 8.509977 6.183730 8.503886 1.080562 45 H 9.030824 2.733196 11.338002 2.159268 9.483329 46 H 7.265140 4.026330 8.837773 2.141366 6.942071 47 H 10.738955 5.071798 13.186823 3.402283 10.811006 48 H 9.323992 5.888745 11.129042 3.401798 8.685154 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808581 6.135682 8.073649 7.512903 8.385549 33 H 5.714943 4.877226 6.800927 6.111566 6.975159 34 H 7.044308 6.433045 8.253252 7.736660 8.562631 35 H 6.212251 4.690091 7.152698 5.873140 7.011004 36 H 7.674935 6.365829 8.732598 7.602645 8.704880 37 H 6.501429 5.569705 7.601683 6.818377 7.743731 38 H 6.939709 5.223816 7.781762 6.292917 7.503822 39 H 8.818121 7.022835 9.700397 8.095755 9.382644 40 H 11.127627 10.211736 12.360975 11.540407 12.554147 41 H 11.225880 9.498061 12.158845 10.577502 11.867482 42 H 9.157755 8.441500 10.260372 9.624713 10.476401 43 H 2.919311 4.307849 4.252978 5.307680 5.288933 44 H 9.647188 8.110050 10.342896 8.920579 10.012810 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292605 3.274576 0.000000 34 H 9.925538 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236960 4.729414 0.000000 36 H 9.988277 2.501876 4.715125 4.538871 1.774128 37 H 9.058911 2.479463 4.852994 4.875062 1.772712 38 H 8.669441 4.038252 2.590203 3.468254 3.464098 39 H 10.533631 4.296510 4.529729 4.590443 3.534871 40 H 13.915553 4.479594 6.133071 4.638599 6.465430 41 H 13.016413 5.775432 6.598262 6.122231 5.566828 42 H 11.746153 4.901639 3.585894 2.547583 6.828770 43 H 6.629020 5.152920 4.678675 5.370256 5.910132 44 H 10.984913 6.968270 4.767687 5.189341 7.121371 45 H 4.580975 6.840422 5.934030 7.074785 6.670512 46 H 4.598004 5.564144 4.373576 5.917224 3.842656 47 H 2.671442 8.952583 7.697064 9.098702 8.168290 48 H 2.673004 8.039928 6.590079 8.252880 6.095059 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136757 4.686484 2.431166 0.000000 40 H 4.982727 6.165454 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291371 42 H 6.422513 7.178470 4.529588 5.371308 4.634898 43 H 6.812817 5.587281 6.673649 8.349926 9.327421 44 H 7.261957 8.341005 3.693477 4.687901 7.088114 45 H 7.980172 6.702362 7.475585 9.324005 11.166252 46 H 5.540274 4.967520 4.298710 6.001538 9.453431 47 H 9.715420 8.509993 8.816642 10.758855 13.264933 48 H 7.851212 7.238193 6.365984 8.066121 11.880352 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479566 7.592993 0.000000 44 H 5.807361 4.162743 9.320956 0.000000 45 H 11.662265 9.216704 2.261779 10.139982 0.000000 46 H 8.478406 7.876623 4.774547 7.340636 4.286962 47 H 13.210012 11.081638 4.705399 11.281224 2.454514 48 H 10.520687 10.016796 6.327692 8.865390 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422223196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2747 1985. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000279 -0.000001378 -0.000000953 2 9 0.000000181 -0.000001123 -0.000000248 3 9 0.000000043 0.000000415 0.000000049 4 8 -0.000000204 0.000000644 0.000000310 5 7 -0.000000084 -0.000000572 0.000001310 6 7 -0.000000028 -0.000000042 -0.000000611 7 7 -0.000000128 0.000000078 0.000001571 8 7 -0.000000215 -0.000000684 0.000002344 9 7 -0.000000050 0.000001398 -0.000000148 10 6 0.000000062 0.000000011 -0.000000000 11 6 0.000000130 -0.000000198 -0.000000695 12 6 0.000000037 -0.000000620 0.000000572 13 6 0.000000122 0.000000162 0.000000069 14 6 0.000000082 0.000000477 -0.000001248 15 6 0.000000185 -0.000000462 -0.000000849 16 6 -0.000000018 -0.000000514 0.000000035 17 6 -0.000000218 0.000000777 0.000000071 18 6 0.000000081 -0.000000420 -0.000000812 19 6 0.000000042 -0.000000363 -0.000000177 20 6 -0.000000195 0.000000855 0.000000239 21 6 -0.000000030 -0.000000706 0.000001813 22 6 0.000000249 -0.000001245 -0.000000784 23 6 -0.000000075 0.000000315 -0.000000093 24 6 0.000000034 -0.000000076 -0.000000648 25 6 -0.000000188 0.000000136 0.000002378 26 6 0.000000166 -0.000000450 -0.000000636 27 6 -0.000000003 0.000000634 -0.000000324 28 6 0.000000182 0.000000084 -0.000000823 29 6 0.000000108 0.000000960 -0.000000085 30 6 0.000000016 0.000000716 -0.000000436 31 6 -0.000000590 0.000000804 0.000000066 32 1 0.000000145 -0.000000645 -0.000000933 33 1 0.000000063 -0.000000639 0.000000643 34 1 0.000000122 -0.000001154 0.000000423 35 1 -0.000000035 0.000000896 -0.000001095 36 1 0.000000020 0.000000646 -0.000001281 37 1 0.000000125 0.000000318 -0.000001827 38 1 -0.000000166 0.000000686 0.000000799 39 1 -0.000000189 0.000001225 0.000000271 40 1 0.000000141 -0.000000830 -0.000000250 41 1 -0.000000206 0.000001412 0.000000318 42 1 0.000000086 -0.000001466 0.000001555 43 1 0.000000337 -0.000001600 -0.000000912 44 1 -0.000000312 0.000000463 0.000002691 45 1 0.000000202 -0.000000940 -0.000000860 46 1 -0.000000123 0.000000832 -0.000000217 47 1 0.000000054 -0.000000288 -0.000000659 48 1 -0.000000237 0.000001471 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000741 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 0.000000073 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= 1.64D-11 DEPred=-1.23D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.06762403D-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: 0.31819 0.68181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 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-0.00000 0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 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 0.000017 0.000004 NO Predicted change in Energy=-2.931900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756075 2.566255 2 9 0 -3.543381 -1.064389 1.751920 3 9 0 -7.013221 -1.084956 -1.384341 4 8 0 -0.862907 0.247607 -1.285233 5 7 0 -2.102857 2.038668 0.692634 6 7 0 1.537947 -1.033564 0.245859 7 7 0 -1.813321 2.731629 -0.432865 8 7 0 -3.461658 3.752069 0.709155 9 7 0 8.616644 1.011349 -1.643859 10 6 0 -1.550181 -0.226188 -0.152435 11 6 0 -0.892479 -1.580433 0.255432 12 6 0 -1.404834 0.801799 0.992783 13 6 0 -3.031915 -0.458060 -0.478803 14 6 0 -0.804410 -2.536400 -0.938021 15 6 0 0.471519 -1.408352 0.874411 16 6 0 -3.957969 -0.864478 0.476861 17 6 0 -3.518060 -0.274830 -1.772118 18 6 0 2.642582 -0.990292 1.071785 19 6 0 -5.295656 -1.082350 0.208407 20 6 0 -4.853722 -0.481089 -2.094468 21 6 0 -3.089139 2.662017 1.353793 22 6 0 2.397832 -1.348113 2.366191 23 6 0 -5.720265 -0.881221 -1.093539 24 6 0 3.937127 -0.570122 0.504537 25 6 0 -2.655606 3.746362 -0.377874 26 6 0 5.120658 -0.636173 1.247386 27 6 0 3.989598 -0.091601 -0.808305 28 6 0 6.324529 -0.230058 0.700047 29 6 0 5.189452 0.316155 -1.365564 30 6 0 6.364495 0.249926 -0.612531 31 6 0 7.610701 0.671259 -1.184020 32 1 0 -1.541916 -2.019592 1.017010 33 1 0 -0.345647 1.026696 1.126238 34 1 0 -1.811767 0.414551 1.925205 35 1 0 -0.142167 -2.124439 -1.698786 36 1 0 -1.790171 -2.697947 -1.378316 37 1 0 -0.409420 -3.502340 -0.615979 38 1 0 -1.040493 1.204229 -1.362701 39 1 0 -2.815922 0.030281 -2.537550 40 1 0 -5.977901 -1.396740 0.987571 41 1 0 -5.224080 -0.337067 -3.102014 42 1 0 -3.493199 2.294108 2.286075 43 1 0 3.083715 -1.389006 3.198404 44 1 0 -2.683380 4.505144 -1.146700 45 1 0 5.108733 -1.015437 2.262796 46 1 0 3.073005 -0.043904 -1.382745 47 1 0 7.237114 -0.285475 1.282089 48 1 0 5.221891 0.687659 -2.383299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099219 3.581363 6.179201 2.942334 0.000000 6 N 2.557395 5.299912 8.705324 3.122458 4.784733 7 N 5.971796 4.709156 6.520015 2.792881 1.353061 8 N 7.173332 4.928722 6.355559 4.797118 2.186860 9 N 9.348713 12.794773 15.771954 9.517027 11.019178 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835718 3.087566 6.355929 2.390868 3.841100 12 C 3.691361 2.938082 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908877 4.111516 6.391808 2.806185 5.027549 15 C 1.748212 4.124047 7.824825 3.030999 4.306089 16 C 5.219904 1.355589 3.584306 3.731101 3.451993 17 C 6.257885 3.611493 3.608715 2.749516 3.664707 18 C 2.536379 6.223682 9.963736 4.401861 5.642477 19 C 6.516366 2.335213 2.342410 4.863025 4.491013 20 C 7.393016 4.105110 2.352099 4.136722 4.656648 21 C 5.972013 3.775042 6.077467 4.213068 1.341063 22 C 1.717333 5.979619 10.134282 5.148946 5.875992 23 C 7.477731 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599886 11.123985 5.187705 6.581988 25 C 7.105378 5.335493 6.583572 4.034644 2.089913 26 C 4.708383 8.689275 12.424106 6.557308 7.722804 27 C 4.970610 8.015413 11.062576 4.887671 6.626377 28 C 6.081072 9.958825 13.526681 7.471863 8.727428 29 C 6.287752 9.374805 12.282861 6.053280 7.770521 30 C 6.763471 10.270543 13.466287 7.258641 8.752091 31 C 8.193881 11.663866 14.730360 8.484796 9.987234 32 H 2.772094 2.336316 6.047744 3.301753 4.109666 33 H 3.316593 3.871643 7.430923 2.586451 2.073617 34 H 3.412148 2.283808 6.344821 3.351883 2.059544 35 H 4.371212 4.959772 6.956348 2.513383 5.186005 36 H 4.780914 3.942161 5.466445 3.089462 5.179008 37 H 3.808036 4.623014 7.074200 3.836099 5.939946 38 H 5.232238 4.594773 6.396429 0.976045 2.459534 39 H 6.472757 4.486319 4.493435 2.330193 3.869906 40 H 6.911904 2.573242 2.606734 5.833754 5.187002 41 H 8.350652 5.187911 2.590514 4.760500 5.457609 42 H 5.866588 3.401079 6.105782 4.884756 2.130107 43 H 2.453444 6.790884 11.092435 6.193329 6.702862 44 H 8.044878 6.337294 7.074830 4.632486 3.131079 45 H 4.439776 8.667322 12.658919 7.060048 7.987490 46 H 4.895009 7.392163 10.139809 3.947897 5.952634 47 H 6.782488 10.818805 14.519679 8.513851 9.642830 48 H 7.109292 9.848843 12.403147 6.198723 8.058444 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936352 2.250005 0.000000 9 N 7.606619 10.640021 12.606887 0.000000 10 C 3.216680 2.982711 4.496956 10.349887 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547734 2.433840 3.607640 10.364643 1.545770 13 C 4.662615 3.414850 4.395578 11.798535 1.534867 14 C 3.024356 5.387506 7.022749 10.091630 2.551549 15 C 1.293372 4.906008 6.490542 8.862262 2.557185 16 C 5.503366 4.284752 4.648956 12.889417 2.569216 17 C 5.496464 3.706552 4.730307 12.203350 2.549174 18 C 1.379944 5.997645 7.738426 6.860809 4.434166 19 C 6.833880 5.204261 5.194796 14.190369 3.858991 20 C 6.829041 4.725095 5.264767 13.560280 3.840554 21 C 6.024514 2.196521 1.320054 12.195736 3.602617 22 C 2.309579 6.497140 7.943000 7.766671 4.815496 23 C 7.382333 5.362219 5.460621 14.471753 4.324852 24 C 2.457185 6.696860 8.571186 5.386514 5.537188 25 C 6.389258 1.319905 1.353287 11.668189 4.129642 26 C 3.741229 7.889576 9.654145 4.826545 6.828447 27 C 2.830044 6.464167 8.520429 4.829514 5.580092 28 C 4.874759 8.733824 10.565362 3.505536 7.920719 29 C 4.213302 7.466142 9.536858 3.508047 6.869386 30 C 5.067518 8.547971 10.514996 2.591443 7.942321 31 C 6.467559 9.675823 11.647860 1.157166 9.262361 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927057 2.737091 4.160666 9.380636 2.157689 34 H 4.017191 3.305957 3.916624 11.038394 2.189878 35 H 2.791852 5.289301 7.165929 9.303384 2.824369 36 H 4.060109 5.511326 6.982414 11.051299 2.769472 37 H 3.260346 6.392718 7.981139 10.143952 3.499911 38 H 3.774061 1.948027 4.079965 9.663155 1.941808 39 H 5.275918 3.568220 4.980941 11.509333 2.712315 40 H 7.561086 6.033639 5.737528 15.024116 4.719589 41 H 7.577491 5.307968 5.861072 13.982492 4.712732 42 H 6.367756 3.225841 2.147864 12.796021 4.009182 43 H 3.351606 7.358445 8.687285 7.734501 5.835517 44 H 7.101838 2.100456 2.148729 11.838256 4.965703 45 H 4.101083 8.319972 9.929478 5.628077 7.127229 46 H 2.447075 5.699302 7.841382 5.649219 4.787560 47 H 5.840712 9.693006 11.449618 3.485115 8.903815 48 H 4.842161 7.581308 9.713800 3.489397 7.188381 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839550 4.480425 17 C 3.565001 3.642736 1.393762 3.629644 4.919932 18 C 3.675780 4.427122 5.906565 4.279197 2.219739 19 C 4.431508 4.393604 2.446737 4.857967 5.814650 20 C 4.735191 4.803306 2.435136 4.686000 6.167030 21 C 4.902050 2.535276 3.618918 6.123393 5.429181 22 C 3.916048 4.579153 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189357 6.518350 24 C 4.940433 5.536885 7.038967 5.331923 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167124 6.686901 8.335221 6.594946 4.727564 27 C 5.213716 5.756907 7.038786 5.382972 4.116095 28 C 7.355705 7.803427 9.433171 7.669697 5.972981 29 C 6.573778 7.020132 8.305216 6.651785 5.500027 30 C 7.534404 7.952614 9.423993 7.698231 6.299844 31 C 8.913261 9.275527 10.725576 9.009090 7.715558 32 H 1.092992 2.824823 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104922 35 H 2.162840 4.171539 3.551875 1.089514 2.740572 36 H 2.173435 4.244857 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772054 3.757184 39 H 3.754301 3.879389 2.126869 3.632151 4.951608 40 H 5.141137 5.074105 3.422019 5.636643 6.450424 41 H 5.619712 5.714106 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928328 6.399858 5.605354 43 H 4.950541 5.459988 7.196488 5.791722 3.496410 44 H 6.496733 4.463948 5.020055 7.290913 7.000551 45 H 6.353211 6.880541 8.607972 6.893753 4.856516 46 H 4.557368 5.139006 6.185360 4.630838 3.704618 47 H 8.295856 8.714880 10.420340 8.640699 6.870250 48 H 7.035102 7.438041 8.547812 6.985678 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822989 0.000000 19 C 1.381645 2.781082 7.985582 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736314 4.310495 6.802318 4.494543 4.988324 22 C 6.648284 7.298995 1.365074 7.994775 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900629 7.800652 1.474503 9.251722 9.167431 25 C 4.866885 4.342549 7.253151 5.534443 5.064559 26 C 9.114126 9.158353 2.509402 10.477507 10.520471 27 C 8.087818 7.571489 2.481297 9.393148 8.944844 28 C 10.304468 10.148407 3.777946 11.661767 11.525000 29 C 9.405516 8.737008 3.759524 10.694423 10.101101 30 C 10.439441 9.964181 4.269390 11.764694 11.339264 31 C 11.787754 11.184377 5.703650 13.099163 12.550645 32 H 2.731915 3.837783 4.309580 3.952572 4.797536 33 H 4.128813 4.489837 3.605651 5.458304 5.741873 34 H 2.887871 4.129998 4.747961 4.162403 5.119906 35 H 4.569604 3.850076 4.088665 5.593012 5.005588 36 H 3.391554 3.002029 5.344940 4.173280 3.848724 37 H 4.554647 4.627864 4.298098 5.514641 5.573662 38 H 4.021840 2.914374 4.930283 5.079689 4.232788 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669595 4.803018 7.064672 4.355000 5.361146 43 H 7.567512 8.338520 2.208185 8.902134 9.583409 44 H 5.752684 4.892442 7.967896 6.315093 5.520070 45 H 9.242155 9.552518 2.738803 10.605485 10.886772 46 H 7.318884 6.606593 2.665639 8.581644 7.970614 47 H 11.238929 11.180433 4.653034 12.603894 12.554988 48 H 9.739583 8.814005 4.626657 10.975823 10.147285 21 22 23 24 25 21 C 0.000000 22 C 6.871168 0.000000 23 C 5.046464 8.836924 0.000000 24 C 7.780513 2.537805 9.793664 0.000000 25 C 2.088642 7.682500 5.596324 7.929364 0.000000 26 C 8.848173 3.028591 11.093493 1.398905 9.072947 27 C 7.897190 3.766957 9.746091 1.398316 7.685959 28 C 9.869581 4.409652 12.195000 2.419412 9.880113 29 C 9.024026 4.948629 10.978598 2.418901 8.618978 30 C 9.952679 5.211614 12.147110 2.795073 9.676897 31 C 11.175429 6.622377 13.421365 4.229350 10.747241 32 H 4.942145 4.218150 4.817562 5.690650 6.035912 33 H 3.202001 3.834564 6.119973 4.612861 3.872318 34 H 2.647508 4.584995 5.105703 6.003137 4.137294 35 H 6.396331 4.855752 5.746920 4.889905 6.521387 36 H 6.154751 5.777782 4.339035 6.393334 6.578676 37 H 7.004298 4.627602 5.941666 5.361523 7.592478 38 H 3.701546 5.678131 5.130479 5.604606 3.168740 39 H 4.705661 7.289025 3.369156 7.430912 4.301066 40 H 4.995255 8.488573 2.159434 9.961145 6.273244 41 H 5.779852 9.434884 2.139224 9.848311 5.540071 42 H 1.080634 6.926503 5.144348 8.160113 3.147575 43 H 7.610356 1.079206 9.807583 2.942074 8.491265 44 H 3.132766 8.509979 6.183723 8.503883 1.080562 45 H 9.030785 2.733194 11.337998 2.159269 9.483292 46 H 7.265168 4.026331 8.837778 2.141366 6.942108 47 H 10.738918 5.071797 13.186819 3.402283 10.810971 48 H 9.324011 5.888746 11.129045 3.401798 8.685180 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808584 6.135680 8.073652 7.512901 8.385550 33 H 5.714919 4.877232 6.800905 6.111568 6.975148 34 H 7.044287 6.433047 8.253232 7.736660 8.562620 35 H 6.212262 4.690082 7.152709 5.873133 7.011006 36 H 7.674946 6.365822 8.732607 7.602639 8.704882 37 H 6.501447 5.569694 7.601699 6.818369 7.743736 38 H 6.939700 5.223825 7.781752 6.292925 7.503819 39 H 8.818119 7.022838 9.700395 8.095757 9.382643 40 H 11.127623 10.211738 12.360971 11.540409 12.554146 41 H 11.225879 9.498064 12.158844 10.577504 11.867483 42 H 9.157727 8.441507 10.260345 9.624718 10.476389 43 H 2.919309 4.307853 4.252977 5.307683 5.288935 44 H 9.647165 8.110068 10.342873 8.920594 10.012804 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292593 3.274578 0.000000 34 H 9.925527 2.612029 1.778364 0.000000 35 H 8.257595 3.057096 4.236958 4.729413 0.000000 36 H 9.988279 2.501876 4.715125 4.538873 1.774128 37 H 9.058916 2.479463 4.852994 4.875062 1.772712 38 H 8.669438 4.038252 2.590202 3.468254 3.464097 39 H 10.533631 4.296507 4.529729 4.590445 3.534870 40 H 13.915551 4.479596 6.133071 4.638600 6.465435 41 H 13.016414 5.775429 6.598262 6.122234 5.566829 42 H 11.746140 4.901637 3.585895 2.547582 6.828769 43 H 6.629022 5.152920 4.678676 5.370251 5.910131 44 H 10.984906 6.968268 4.767687 5.189341 7.121371 45 H 4.580975 6.840427 5.933998 7.074755 6.670531 46 H 4.598004 5.564140 4.373598 5.917238 3.842634 47 H 2.671442 8.952586 7.697035 9.098675 8.168305 48 H 2.673004 8.039925 6.590089 8.252887 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807041 0.000000 39 H 3.136753 4.686480 2.431167 0.000000 40 H 4.982735 6.165461 6.055313 4.945805 0.000000 41 H 4.509614 6.275370 4.785728 2.500557 4.291370 42 H 6.422513 7.178469 4.529588 5.371310 4.634891 43 H 6.812816 5.587280 6.673653 8.349926 9.327419 44 H 7.261955 8.341004 3.693477 4.687903 7.088104 45 H 7.980189 6.702392 7.475570 9.324002 11.166247 46 H 5.540257 4.967493 4.298733 6.001544 9.453437 47 H 9.715434 8.510016 8.816628 10.758852 13.264927 48 H 7.851200 7.238175 6.365998 8.066126 11.880355 41 42 43 44 45 41 H 0.000000 42 H 6.241035 0.000000 43 H 10.479566 7.592989 0.000000 44 H 5.807359 4.162743 9.320961 0.000000 45 H 11.662264 9.216663 2.261772 10.139946 0.000000 46 H 8.478410 7.876647 4.774551 7.340676 4.286962 47 H 13.210011 11.081601 4.705398 11.281190 2.454514 48 H 10.520690 10.016813 6.327696 8.865421 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424900042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1621 968. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000307 -0.000001330 -0.000000981 2 9 0.000000179 -0.000001136 -0.000000253 3 9 -0.000000122 0.000000381 -0.000000011 4 8 -0.000000134 0.000000670 0.000000242 5 7 -0.000000093 -0.000000479 0.000001304 6 7 0.000000172 -0.000000037 -0.000000684 7 7 -0.000000199 0.000000118 0.000001714 8 7 -0.000000208 -0.000000531 0.000002345 9 7 -0.000000180 0.000001305 -0.000000077 10 6 -0.000000064 -0.000000004 0.000000082 11 6 0.000000067 -0.000000163 -0.000000749 12 6 0.000000037 -0.000000601 0.000000583 13 6 -0.000000093 0.000000080 0.000000031 14 6 0.000000042 0.000000458 -0.000001270 15 6 0.000000024 -0.000000525 -0.000000678 16 6 0.000000118 -0.000000440 -0.000000215 17 6 -0.000000043 0.000000786 0.000000285 18 6 0.000000186 -0.000000485 -0.000000608 19 6 0.000000105 -0.000000394 -0.000000083 20 6 -0.000000125 0.000000903 0.000000125 21 6 0.000000071 -0.000000976 0.000001754 22 6 0.000000243 -0.000001153 -0.000000925 23 6 -0.000000020 0.000000289 0.000000087 24 6 0.000000061 -0.000000093 -0.000000544 25 6 -0.000000144 0.000000045 0.000002285 26 6 0.000000121 -0.000000440 -0.000000722 27 6 -0.000000096 0.000000638 -0.000000275 28 6 0.000000032 -0.000000118 -0.000000511 29 6 -0.000000175 0.000001011 -0.000000226 30 6 -0.000000046 0.000000630 -0.000000278 31 6 -0.000000064 0.000001049 -0.000000225 32 1 0.000000197 -0.000000638 -0.000000935 33 1 0.000000023 -0.000000632 0.000000645 34 1 0.000000134 -0.000001145 0.000000403 35 1 -0.000000027 0.000000909 -0.000001101 36 1 0.000000032 0.000000652 -0.000001273 37 1 0.000000129 0.000000297 -0.000001821 38 1 -0.000000139 0.000000677 0.000000786 39 1 -0.000000223 0.000001230 0.000000288 40 1 0.000000142 -0.000000850 -0.000000250 41 1 -0.000000247 0.000001421 0.000000257 42 1 0.000000046 -0.000001420 0.000001572 43 1 0.000000300 -0.000001583 -0.000000970 44 1 -0.000000326 0.000000490 0.000002703 45 1 0.000000225 -0.000000990 -0.000000923 46 1 -0.000000111 0.000000914 -0.000000220 47 1 0.000000116 -0.000000355 -0.000000685 48 1 -0.000000225 0.000001565 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000029 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= 2.91D-11 DEPred=-2.93D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.37655203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 -0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13133 D5 -2.80332 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39996 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 -0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 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3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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 0.000019 0.000004 NO Predicted change in Energy=-6.754009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756052 2.566264 2 9 0 -3.543383 -1.064394 1.751918 3 9 0 -7.013216 -1.084973 -1.384350 4 8 0 -0.862907 0.247611 -1.285228 5 7 0 -2.102866 2.038672 0.692632 6 7 0 1.537949 -1.033560 0.245862 7 7 0 -1.813326 2.731632 -0.432866 8 7 0 -3.461669 3.752071 0.709146 9 7 0 8.616650 1.011330 -1.643867 10 6 0 -1.550182 -0.226184 -0.152432 11 6 0 -0.892478 -1.580427 0.255439 12 6 0 -1.404842 0.801804 0.992786 13 6 0 -3.031915 -0.458062 -0.478803 14 6 0 -0.804407 -2.536397 -0.938012 15 6 0 0.471521 -1.408342 0.874417 16 6 0 -3.957969 -0.864484 0.476859 17 6 0 -3.518058 -0.274832 -1.772118 18 6 0 2.642584 -0.990284 1.071788 19 6 0 -5.295655 -1.082362 0.208402 20 6 0 -4.853719 -0.481095 -2.094471 21 6 0 -3.089151 2.662021 1.353787 22 6 0 2.397834 -1.348094 2.366197 23 6 0 -5.720262 -0.881233 -1.093544 24 6 0 3.937129 -0.570120 0.504537 25 6 0 -2.655612 3.746364 -0.377880 26 6 0 5.120667 -0.636207 1.247373 27 6 0 3.989595 -0.091571 -0.808294 28 6 0 6.324538 -0.230096 0.700033 29 6 0 5.189449 0.316181 -1.365555 30 6 0 6.364499 0.249918 -0.612535 31 6 0 7.610706 0.671245 -1.184027 32 1 0 -1.541913 -2.019586 1.017018 33 1 0 -0.345656 1.026703 1.126245 34 1 0 -1.811778 0.414557 1.925207 35 1 0 -0.142165 -2.124435 -1.698778 36 1 0 -1.790168 -2.697948 -1.378306 37 1 0 -0.409414 -3.502335 -0.615968 38 1 0 -1.040493 1.204233 -1.362697 39 1 0 -2.815920 0.030283 -2.537549 40 1 0 -5.977900 -1.396755 0.987564 41 1 0 -5.224075 -0.337073 -3.102018 42 1 0 -3.493215 2.294112 2.286067 43 1 0 3.083717 -1.388979 3.198410 44 1 0 -2.683384 4.505145 -1.146706 45 1 0 5.108746 -1.015496 2.262774 46 1 0 3.072997 -0.043848 -1.382726 47 1 0 7.237129 -0.285542 1.282064 48 1 0 5.221885 0.687707 -2.383282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628545 4.258001 6.293800 0.000000 5 N 5.099214 3.581368 6.179203 2.942334 0.000000 6 N 2.557395 5.299914 8.705324 3.122458 4.784740 7 N 5.971789 4.709161 6.520019 2.792880 1.353061 8 N 7.173328 4.928731 6.355565 4.797117 2.186860 9 N 9.348712 12.794780 15.771954 9.517031 11.019196 10 C 3.870986 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355928 2.390868 3.841100 12 C 3.691357 2.938084 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111509 6.391804 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030997 4.306090 16 C 5.219905 1.355589 3.584307 3.731101 3.451996 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223685 9.963737 4.401860 5.642484 19 C 6.516367 2.335213 2.342410 4.863025 4.491017 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972010 3.775050 6.077470 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148943 5.875994 23 C 7.477732 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599891 11.123985 5.187706 6.581999 25 C 7.105372 5.335501 6.583579 4.034643 2.089913 26 C 4.708383 8.689285 12.424109 6.557313 7.722832 27 C 4.970609 8.015412 11.062574 4.887666 6.626371 28 C 6.081071 9.958835 13.526683 7.471869 8.727456 29 C 6.287752 9.374807 12.282859 6.053277 7.770519 30 C 6.763470 10.270549 13.466287 7.258644 8.752106 31 C 8.193881 11.663873 14.730361 8.484799 9.987251 32 H 2.772095 2.336312 6.047746 3.301753 4.109666 33 H 3.316584 3.871643 7.430924 2.586452 2.073617 34 H 3.412148 2.283809 6.344818 3.351883 2.059544 35 H 4.371214 4.959766 6.956342 2.513383 5.186005 36 H 4.780916 3.942152 5.466439 3.089465 5.179008 37 H 3.808040 4.623008 7.074196 3.836099 5.939947 38 H 5.232231 4.594775 6.396433 0.976045 2.459533 39 H 6.472756 4.486318 4.493435 2.330193 3.869902 40 H 6.911905 2.573242 2.606735 5.833754 5.187006 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866588 3.401088 6.105783 4.884756 2.130107 43 H 2.453444 6.790887 11.092438 6.193325 6.702861 44 H 8.044871 6.337302 7.074839 4.632485 3.131080 45 H 4.439775 8.667335 12.658922 7.060056 7.987529 46 H 4.895008 7.392158 10.139805 3.947884 5.952609 47 H 6.782488 10.818817 14.519683 8.513860 9.642867 48 H 7.109291 9.848841 12.403143 6.198717 8.058432 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640036 12.606907 0.000000 10 C 3.216682 2.982711 4.496956 10.349893 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547742 2.433840 3.607640 10.364658 1.545770 13 C 4.662616 3.414852 4.395581 11.798540 1.534867 14 C 3.024353 5.387506 7.022749 10.091626 2.551548 15 C 1.293372 4.906007 6.490544 8.862262 2.557186 16 C 5.503368 4.284757 4.648963 12.889421 2.569216 17 C 5.496465 3.706552 4.730306 12.203352 2.549174 18 C 1.379944 5.997648 7.738433 6.860809 4.434168 19 C 6.833881 5.204266 5.194804 14.190372 3.858990 20 C 6.829041 4.725096 5.264767 13.560280 3.840554 21 C 6.024522 2.196521 1.320054 12.195757 3.602617 22 C 2.309579 6.497137 7.943002 7.766670 4.815496 23 C 7.382333 5.362223 5.460626 14.471754 4.324852 24 C 2.457185 6.696867 8.571197 5.386514 5.537191 25 C 6.389263 1.319905 1.353287 11.668205 4.129642 26 C 3.741227 7.889601 9.654178 4.826546 6.828455 27 C 2.830046 6.464156 8.520419 4.829514 5.580090 28 C 4.874757 8.733849 10.565395 3.505536 7.920728 29 C 4.213303 7.466136 9.536853 3.508047 6.869386 30 C 5.067518 8.547983 10.515012 2.591444 7.942326 31 C 6.467559 9.675837 11.647879 1.157166 9.262367 32 H 3.324527 4.974928 6.090343 10.929920 2.141021 33 H 2.927068 2.737091 4.160665 9.380654 2.157690 34 H 4.017202 3.305957 3.916625 11.038412 2.189878 35 H 2.791849 5.289301 7.165929 9.303380 2.824368 36 H 4.060107 5.511327 6.982414 11.051295 2.769472 37 H 3.260341 6.392718 7.981140 10.143943 3.499911 38 H 3.774062 1.948026 4.079964 9.663161 1.941808 39 H 5.275918 3.568217 4.980937 11.509334 2.712315 40 H 7.561086 6.033645 5.737539 15.024120 4.719588 41 H 7.577490 5.307968 5.861071 13.982491 4.712732 42 H 6.367766 3.225841 2.147864 12.796044 4.009183 43 H 3.351606 7.358440 8.687284 7.734499 5.835516 44 H 7.101841 2.100456 2.148729 11.838271 4.965703 45 H 4.101079 8.320007 9.929525 5.628078 7.127240 46 H 2.447080 5.699270 7.841351 5.649219 4.787552 47 H 5.840710 9.693042 11.449664 3.485115 8.903827 48 H 4.842163 7.581289 9.713781 3.489397 7.188378 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480425 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675780 4.427130 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857962 5.814650 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618919 6.123393 5.429184 22 C 3.916048 4.579156 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518350 24 C 4.940433 5.536897 7.038969 5.331919 3.584672 25 C 5.646631 3.480457 4.222438 6.573720 6.157776 26 C 6.167122 6.686924 8.335227 6.594933 4.727563 27 C 5.213718 5.756905 7.038784 5.382979 4.116097 28 C 7.355703 7.803450 9.433177 7.669685 5.972979 29 C 6.573780 7.020134 8.305216 6.651790 5.500028 30 C 7.534404 7.952628 9.423996 7.698227 6.299844 31 C 8.913261 9.275541 10.725579 9.009085 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580822 34 H 2.759203 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772056 3.757182 39 H 3.754304 3.879388 2.126868 3.632154 4.951608 40 H 5.141135 5.074106 3.422018 5.636636 6.450424 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089140 2.874172 3.928329 6.399859 5.605359 43 H 4.950541 5.459988 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000549 45 H 6.353206 6.880572 8.607980 6.893732 4.856513 46 H 4.557373 5.138990 6.185353 4.630857 3.704621 47 H 8.295853 8.714910 10.420349 8.640682 6.870248 48 H 7.035106 7.438035 8.547809 6.985689 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736319 4.310492 6.802326 4.494548 4.988323 22 C 6.648286 7.298995 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800652 1.474503 9.251724 9.167431 25 C 4.866891 4.342549 7.253154 5.534451 5.064561 26 C 9.114133 9.158356 2.509402 10.477513 10.520473 27 C 8.087817 7.571486 2.481297 9.393147 8.944841 28 C 10.304475 10.148410 3.777946 11.661773 11.525002 29 C 9.405515 8.737006 3.759523 10.694423 10.101099 30 C 10.439445 9.964182 4.269390 11.764697 11.339264 31 C 11.787758 11.184378 5.703649 13.099166 12.550645 32 H 2.731915 3.837786 4.309580 3.952572 4.797539 33 H 4.128813 4.489837 3.605660 5.458304 5.741873 34 H 2.887870 4.129995 4.747972 4.162401 5.119904 35 H 4.569599 3.850074 4.088663 5.593005 5.005584 36 H 3.391546 3.002030 5.344938 4.173272 3.848723 37 H 4.554642 4.627865 4.298094 5.514635 5.573662 38 H 4.021843 2.914375 4.930282 5.079692 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669600 4.803015 7.064684 4.355004 5.361144 43 H 7.567514 8.338520 2.208184 8.902136 9.583409 44 H 5.752691 4.892443 7.967897 6.315102 5.520073 45 H 9.242165 9.552522 2.738802 10.605492 10.886775 46 H 7.318878 6.606587 2.665639 8.581639 7.970608 47 H 11.238938 11.180438 4.653033 12.603902 12.554992 48 H 9.739580 8.814001 4.626657 10.975820 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046466 8.836925 0.000000 24 C 7.780526 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596330 7.929372 0.000000 26 C 8.848206 3.028592 11.093497 1.398904 9.072975 27 C 7.897184 3.766955 9.746089 1.398316 7.685946 28 C 9.869614 4.409652 12.195003 2.419412 9.880143 29 C 9.024024 4.948627 10.978597 2.418901 8.618970 30 C 9.952696 5.211613 12.147111 2.795073 9.676910 31 C 11.175448 6.622376 13.421366 4.229350 10.747256 32 H 4.942146 4.218150 4.817564 5.690650 6.035913 33 H 3.202000 3.834564 6.119973 4.612875 3.872317 34 H 2.647508 4.585002 5.105700 6.003151 4.137294 35 H 6.396331 4.855752 5.746914 4.889902 6.521386 36 H 6.154750 5.777782 4.339030 6.393331 6.578678 37 H 7.004299 4.627602 5.941663 5.361516 7.592478 38 H 3.701545 5.678127 5.130482 5.604607 3.168739 39 H 4.705656 7.289025 3.369156 7.430911 4.301062 40 H 4.995263 8.488576 2.159434 9.961147 6.273254 41 H 5.779850 9.434884 2.139224 9.848310 5.540071 42 H 1.080634 6.926510 5.144349 8.160128 3.147575 43 H 7.610357 1.079206 9.807585 2.942073 8.491260 44 H 3.132766 8.509975 6.183730 8.503888 1.080562 45 H 9.030831 2.733196 11.338002 2.159268 9.483333 46 H 7.265143 4.026329 8.837773 2.141366 6.942073 47 H 10.738963 5.071798 13.186824 3.402283 10.811012 48 H 9.323997 5.888744 11.129042 3.401798 8.685158 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135682 8.073649 7.512903 8.385549 33 H 5.714948 4.877231 6.800933 6.111571 6.975165 34 H 7.044313 6.433049 8.253258 7.736664 8.562636 35 H 6.212249 4.690090 7.152697 5.873139 7.011002 36 H 7.674933 6.365828 8.732596 7.602644 8.704878 37 H 6.501425 5.569702 7.601679 6.818374 7.743727 38 H 6.939710 5.223816 7.781763 6.292919 7.503823 39 H 8.818121 7.022834 9.700397 8.095754 9.382643 40 H 11.127629 10.211737 12.360977 11.540408 12.554149 41 H 11.225879 9.498060 12.158844 10.577501 11.867482 42 H 9.157763 8.441505 10.260380 9.624719 10.476409 43 H 2.919311 4.307849 4.252978 5.307680 5.288933 44 H 9.647192 8.110053 10.342901 8.920584 10.012815 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292611 3.274575 0.000000 34 H 9.925544 2.612027 1.778364 0.000000 35 H 8.257591 3.057096 4.236961 4.729414 0.000000 36 H 9.988275 2.501875 4.715126 4.538871 1.774128 37 H 9.058907 2.479463 4.852995 4.875062 1.772712 38 H 8.669443 4.038252 2.590202 3.468254 3.464098 39 H 10.533631 4.296511 4.529729 4.590442 3.534870 40 H 13.915554 4.479595 6.133071 4.638599 6.465428 41 H 13.016413 5.775433 6.598262 6.122231 5.566826 42 H 11.746162 4.901639 3.585895 2.547583 6.828769 43 H 6.629020 5.152920 4.678674 5.370256 5.910133 44 H 10.984920 6.968269 4.767686 5.189341 7.121370 45 H 4.580975 6.840422 5.934035 7.074790 6.670510 46 H 4.598004 5.564145 4.373580 5.917227 3.842656 47 H 2.671442 8.952583 7.697070 9.098707 8.168288 48 H 2.673004 8.039928 6.590084 8.252885 6.095058 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686484 2.431167 0.000000 40 H 4.982725 6.165454 6.055316 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291371 42 H 6.422512 7.178470 4.529588 5.371306 4.634897 43 H 6.812817 5.587282 6.673646 8.349925 9.327422 44 H 7.261957 8.341004 3.693476 4.687900 7.088115 45 H 7.980170 6.702358 7.475585 9.324005 11.166254 46 H 5.540274 4.967518 4.298710 6.001537 9.453432 47 H 9.715418 8.509988 8.816644 10.758855 13.264935 48 H 7.851211 7.238190 6.365986 8.066121 11.880353 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807360 4.162743 9.320954 0.000000 45 H 11.662265 9.216712 2.261780 10.139986 0.000000 46 H 8.478405 7.876626 4.774547 7.340637 4.286962 47 H 13.210012 11.081647 4.705400 11.281231 2.454514 48 H 10.520686 10.016802 6.327692 8.865395 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8421625051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3521 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2892 1267. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000217 -0.000001436 -0.000000892 2 9 0.000000201 -0.000001134 -0.000000219 3 9 0.000000101 0.000000423 0.000000069 4 8 -0.000000146 0.000000608 0.000000294 5 7 -0.000000065 -0.000000636 0.000001397 6 7 -0.000000047 -0.000000103 -0.000000510 7 7 -0.000000025 0.000000217 0.000001450 8 7 -0.000000003 -0.000000741 0.000002358 9 7 -0.000000258 0.000001325 -0.000000053 10 6 0.000000152 0.000000019 -0.000000057 11 6 0.000000146 -0.000000223 -0.000000691 12 6 0.000000073 -0.000000694 0.000000583 13 6 0.000000185 0.000000187 0.000000054 14 6 0.000000095 0.000000476 -0.000001264 15 6 0.000000377 -0.000000347 -0.000000923 16 6 -0.000000091 -0.000000543 0.000000150 17 6 -0.000000307 0.000000781 -0.000000055 18 6 -0.000000071 -0.000000401 -0.000001002 19 6 0.000000007 -0.000000369 -0.000000198 20 6 -0.000000215 0.000000845 0.000000280 21 6 -0.000000237 -0.000000561 0.000001767 22 6 0.000000282 -0.000001220 -0.000000761 23 6 -0.000000099 0.000000328 -0.000000166 24 6 0.000000057 -0.000000061 -0.000000630 25 6 -0.000000411 0.000000126 0.000002427 26 6 0.000000086 -0.000000442 -0.000000647 27 6 -0.000000047 0.000000592 -0.000000294 28 6 0.000000129 -0.000000019 -0.000000530 29 6 -0.000000164 0.000000945 -0.000000202 30 6 -0.000000187 0.000000661 -0.000000368 31 6 0.000000065 0.000001025 -0.000000233 32 1 0.000000126 -0.000000651 -0.000000909 33 1 0.000000078 -0.000000639 0.000000635 34 1 0.000000100 -0.000001167 0.000000447 35 1 -0.000000042 0.000000900 -0.000001079 36 1 0.000000006 0.000000643 -0.000001286 37 1 0.000000117 0.000000322 -0.000001822 38 1 -0.000000206 0.000000682 0.000000819 39 1 -0.000000167 0.000001233 0.000000278 40 1 0.000000144 -0.000000834 -0.000000240 41 1 -0.000000195 0.000001412 0.000000333 42 1 0.000000103 -0.000001468 0.000001550 43 1 0.000000356 -0.000001607 -0.000000879 44 1 -0.000000287 0.000000438 0.000002714 45 1 0.000000219 -0.000000936 -0.000000859 46 1 -0.000000090 0.000000829 -0.000000208 47 1 0.000000134 -0.000000279 -0.000000646 48 1 -0.000000198 0.000001493 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000086 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= -5.59D-11 DEPred=-6.75D-12 R= 8.28D+00 Trust test= 8.28D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.46796711D-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: 0.23861 0.76139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 -0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 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0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 -0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 -0.00000 -0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 -0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.009875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756065 2.566258 2 9 0 -3.543383 -1.064392 1.751919 3 9 0 -7.013219 -1.084962 -1.384346 4 8 0 -0.862907 0.247610 -1.285230 5 7 0 -2.102861 2.038669 0.692636 6 7 0 1.537948 -1.033563 0.245859 7 7 0 -1.813324 2.731631 -0.432863 8 7 0 -3.461664 3.752068 0.709155 9 7 0 8.616647 1.011338 -1.643863 10 6 0 -1.550181 -0.226186 -0.152434 11 6 0 -0.892478 -1.580430 0.255434 12 6 0 -1.404838 0.801800 0.992785 13 6 0 -3.031915 -0.458060 -0.478803 14 6 0 -0.804409 -2.536398 -0.938019 15 6 0 0.471520 -1.408348 0.874413 16 6 0 -3.957969 -0.864481 0.476860 17 6 0 -3.518059 -0.274829 -1.772118 18 6 0 2.642583 -0.990289 1.071786 19 6 0 -5.295656 -1.082355 0.208404 20 6 0 -4.853721 -0.481090 -2.094470 21 6 0 -3.089145 2.662017 1.353793 22 6 0 2.397833 -1.348105 2.366194 23 6 0 -5.720263 -0.881225 -1.093542 24 6 0 3.937128 -0.570122 0.504537 25 6 0 -2.655610 3.746363 -0.377873 26 6 0 5.120661 -0.636180 1.247383 27 6 0 3.989598 -0.091596 -0.808303 28 6 0 6.324532 -0.230067 0.700043 29 6 0 5.189453 0.316157 -1.365564 30 6 0 6.364497 0.249921 -0.612533 31 6 0 7.610704 0.671251 -1.184024 32 1 0 -1.541915 -2.019591 1.017012 33 1 0 -0.345651 1.026699 1.126242 34 1 0 -1.811771 0.414552 1.925207 35 1 0 -0.142166 -2.124435 -1.698784 36 1 0 -1.790169 -2.697946 -1.378313 37 1 0 -0.409417 -3.502337 -0.615977 38 1 0 -1.040494 1.204232 -1.362698 39 1 0 -2.815921 0.030284 -2.537550 40 1 0 -5.977901 -1.396746 0.987567 41 1 0 -5.224077 -0.337067 -3.102016 42 1 0 -3.493207 2.294107 2.286074 43 1 0 3.083716 -1.388995 3.198406 44 1 0 -2.683383 4.505145 -1.146698 45 1 0 5.108736 -1.015447 2.262792 46 1 0 3.073004 -0.043894 -1.382742 47 1 0 7.237118 -0.285490 1.282083 48 1 0 5.221892 0.687664 -2.383298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628547 4.258001 6.293799 0.000000 5 N 5.099216 3.581364 6.179202 2.942334 0.000000 6 N 2.557395 5.299914 8.705324 3.122458 4.784737 7 N 5.971792 4.709157 6.520016 2.792881 1.353061 8 N 7.173329 4.928724 6.355560 4.797117 2.186860 9 N 9.348713 12.794777 15.771954 9.517029 11.019188 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691358 2.938083 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111514 6.391807 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306090 16 C 5.219904 1.355589 3.584306 3.731101 3.451994 17 C 6.257885 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223684 9.963737 4.401861 5.642480 19 C 6.516367 2.335213 2.342410 4.863025 4.491014 20 C 7.393016 4.105110 2.352099 4.136722 4.656648 21 C 5.972010 3.775044 6.077468 4.213068 1.341063 22 C 1.717333 5.979621 10.134283 5.148944 5.875992 23 C 7.477731 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599889 11.123985 5.187706 6.581994 25 C 7.105374 5.335496 6.583574 4.034644 2.089913 26 C 4.708383 8.689279 12.424107 6.557309 7.722812 27 C 4.970610 8.015415 11.062576 4.887671 6.626380 28 C 6.081072 9.958829 13.526681 7.471865 8.727437 29 C 6.287752 9.374808 12.282861 6.053281 7.770526 30 C 6.763471 10.270546 13.466287 7.258643 8.752099 31 C 8.193881 11.663870 14.730361 8.484798 9.987243 32 H 2.772095 2.336315 6.047745 3.301753 4.109666 33 H 3.316588 3.871643 7.430924 2.586451 2.073617 34 H 3.412147 2.283808 6.344820 3.351883 2.059544 35 H 4.371214 4.959770 6.956345 2.513383 5.186005 36 H 4.780915 3.942158 5.466443 3.089463 5.179008 37 H 3.808038 4.623012 7.074199 3.836099 5.939946 38 H 5.232234 4.594774 6.396431 0.976045 2.459534 39 H 6.472756 4.486319 4.493435 2.330193 3.869905 40 H 6.911905 2.573242 2.606734 5.833754 5.187003 41 H 8.350652 5.187911 2.590514 4.760501 5.457609 42 H 5.866587 3.401081 6.105782 4.884755 2.130107 43 H 2.453444 6.790885 11.092436 6.193327 6.702861 44 H 8.044874 6.337296 7.074833 4.632486 3.131080 45 H 4.439776 8.667326 12.658920 7.060049 7.987500 46 H 4.895009 7.392164 10.139808 3.947895 5.952633 47 H 6.782488 10.818809 14.519680 8.513854 9.642841 48 H 7.109292 9.848845 12.403146 6.198723 8.058448 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606619 10.640030 12.606899 0.000000 10 C 3.216681 2.982711 4.496955 10.349890 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547738 2.433840 3.607640 10.364651 1.545770 13 C 4.662616 3.414850 4.395578 11.798538 1.534867 14 C 3.024354 5.387506 7.022748 10.091627 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284754 4.648957 12.889419 2.569216 17 C 5.496464 3.706552 4.730306 12.203351 2.549174 18 C 1.379944 5.997646 7.738429 6.860809 4.434167 19 C 6.833881 5.204262 5.194798 14.190371 3.858991 20 C 6.829041 4.725095 5.264766 13.560280 3.840554 21 C 6.024518 2.196521 1.320054 12.195748 3.602617 22 C 2.309579 6.497138 7.943000 7.766671 4.815496 23 C 7.382333 5.362220 5.460622 14.471754 4.324852 24 C 2.457185 6.696864 8.571192 5.386514 5.537189 25 C 6.389261 1.319905 1.353287 11.668199 4.129642 26 C 3.741229 7.889583 9.654155 4.826546 6.828449 27 C 2.830044 6.464169 8.520432 4.829514 5.580093 28 C 4.874758 8.733832 10.565373 3.505536 7.920722 29 C 4.213302 7.466145 9.536863 3.508047 6.869387 30 C 5.067518 8.547977 10.515005 2.591444 7.942323 31 C 6.467559 9.675831 11.647871 1.157166 9.262364 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927062 2.737091 4.160666 9.380645 2.157689 34 H 4.017196 3.305957 3.916624 11.038402 2.189878 35 H 2.791850 5.289301 7.165929 9.303381 2.824369 36 H 4.060108 5.511327 6.982414 11.051296 2.769472 37 H 3.260343 6.392718 7.981139 10.143947 3.499911 38 H 3.774062 1.948027 4.079965 9.663158 1.941808 39 H 5.275918 3.568219 4.980939 11.509333 2.712315 40 H 7.561086 6.033641 5.737530 15.024119 4.719589 41 H 7.577491 5.307968 5.861071 13.982491 4.712732 42 H 6.367761 3.225841 2.147864 12.796033 4.009182 43 H 3.351606 7.358442 8.687284 7.734501 5.835516 44 H 7.101840 2.100456 2.148729 11.838266 4.965703 45 H 4.101082 8.319980 9.929489 5.628077 7.127232 46 H 2.447076 5.699299 7.841381 5.649220 4.787560 47 H 5.840712 9.693016 11.449632 3.485115 8.903819 48 H 4.842161 7.581310 9.713803 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839548 4.480425 17 C 3.565001 3.642736 1.393762 3.629644 4.919932 18 C 3.675780 4.427125 5.906565 4.279196 2.219739 19 C 4.431508 4.393604 2.446737 4.857965 5.814650 20 C 4.735191 4.803305 2.435136 4.686000 6.167030 21 C 4.902050 2.535276 3.618918 6.123393 5.429182 22 C 3.916048 4.579153 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189356 6.518350 24 C 4.940433 5.536890 7.038968 5.331921 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167124 6.686908 8.335223 6.594942 4.727564 27 C 5.213716 5.756910 7.038786 5.382972 4.116096 28 C 7.355705 7.803435 9.433173 7.669694 5.972980 29 C 6.573778 7.020137 8.305217 6.651784 5.500027 30 C 7.534404 7.952621 9.423994 7.698228 6.299844 31 C 8.913261 9.275534 10.725578 9.009087 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951608 40 H 5.141137 5.074105 3.422019 5.636640 6.450424 41 H 5.619712 5.714106 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605356 43 H 4.950541 5.459987 7.196488 5.791723 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353210 6.880549 8.607974 6.893748 4.856515 46 H 4.557369 5.139007 6.185359 4.630840 3.704619 47 H 8.295856 8.714889 10.420343 8.640694 6.870249 48 H 7.035103 7.438044 8.547813 6.985678 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736315 4.310493 6.802321 4.494544 4.988323 22 C 6.648285 7.298994 1.365074 7.994776 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800652 1.474503 9.251723 9.167431 25 C 4.866887 4.342548 7.253152 5.534445 5.064559 26 C 9.114129 9.158354 2.509402 10.477509 10.520471 27 C 8.087819 7.571488 2.481297 9.393149 8.944843 28 C 10.304470 10.148408 3.777946 11.661769 11.525001 29 C 9.405517 8.737008 3.759524 10.694424 10.101101 30 C 10.439443 9.964182 4.269390 11.764695 11.339264 31 C 11.787756 11.184377 5.703650 13.099165 12.550645 32 H 2.731915 3.837784 4.309580 3.952573 4.797537 33 H 4.128813 4.489837 3.605654 5.458304 5.741873 34 H 2.887871 4.129997 4.747965 4.162402 5.119905 35 H 4.569602 3.850075 4.088664 5.593009 5.005586 36 H 3.391551 3.002030 5.344939 4.173277 3.848724 37 H 4.554646 4.627864 4.298096 5.514639 5.573662 38 H 4.021841 2.914374 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669595 4.803016 7.064677 4.355000 5.361145 43 H 7.567513 8.338519 2.208185 8.902135 9.583409 44 H 5.752686 4.892442 7.967896 6.315095 5.520071 45 H 9.242158 9.552519 2.738803 10.605487 10.886772 46 H 7.318884 6.606592 2.665639 8.581644 7.970612 47 H 11.238932 11.180434 4.653034 12.603896 12.554989 48 H 9.739584 8.814005 4.626657 10.975823 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046464 8.836924 0.000000 24 C 7.780519 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596326 7.929368 0.000000 26 C 8.848183 3.028592 11.093494 1.398905 9.072955 27 C 7.897193 3.766957 9.746091 1.398316 7.685961 28 C 9.869592 4.409652 12.195001 2.419412 9.880123 29 C 9.024032 4.948628 10.978598 2.418901 8.618982 30 C 9.952688 5.211614 12.147111 2.795073 9.676905 31 C 11.175439 6.622377 13.421366 4.229350 10.747250 32 H 4.942145 4.218150 4.817563 5.690650 6.035913 33 H 3.202001 3.834563 6.119973 4.612868 3.872318 34 H 2.647508 4.584997 5.105702 6.003143 4.137294 35 H 6.396330 4.855752 5.746917 4.889904 6.521386 36 H 6.154750 5.777782 4.339033 6.393333 6.578677 37 H 7.004298 4.627603 5.941665 5.361520 7.592478 38 H 3.701545 5.678129 5.130480 5.604607 3.168740 39 H 4.705659 7.289024 3.369156 7.430912 4.301064 40 H 4.995257 8.488574 2.159434 9.961146 6.273247 41 H 5.779851 9.434883 2.139224 9.848311 5.540071 42 H 1.080634 6.926505 5.144348 8.160120 3.147575 43 H 7.610355 1.079206 9.807584 2.942074 8.491261 44 H 3.132766 8.509976 6.183725 8.503886 1.080562 45 H 9.030797 2.733194 11.337999 2.159269 9.483302 46 H 7.265168 4.026331 8.837778 2.141366 6.942105 47 H 10.738932 5.071798 13.186821 3.402283 10.810983 48 H 9.324015 5.888746 11.129045 3.401798 8.685182 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385550 33 H 5.714928 4.877236 6.800914 6.111574 6.975156 34 H 7.044295 6.433052 8.253241 7.736665 8.562627 35 H 6.212259 4.690082 7.152705 5.873132 7.011004 36 H 7.674942 6.365822 8.732604 7.602638 8.704879 37 H 6.501440 5.569693 7.601692 6.818366 7.743731 38 H 6.939702 5.223825 7.781755 6.292926 7.503822 39 H 8.818119 7.022837 9.700395 8.095757 9.382643 40 H 11.127625 10.211739 12.360973 11.540410 12.554148 41 H 11.225878 9.498063 12.158843 10.577503 11.867482 42 H 9.157739 8.441512 10.260357 9.624724 10.476399 43 H 2.919309 4.307852 4.252978 5.307682 5.288935 44 H 9.647173 8.110069 10.342882 8.920597 10.012811 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292602 3.274577 0.000000 34 H 9.925535 2.612028 1.778364 0.000000 35 H 8.257593 3.057096 4.236959 4.729413 0.000000 36 H 9.988276 2.501875 4.715126 4.538872 1.774128 37 H 9.058910 2.479463 4.852994 4.875062 1.772712 38 H 8.669441 4.038252 2.590202 3.468254 3.464098 39 H 10.533631 4.296508 4.529729 4.590444 3.534870 40 H 13.915553 4.479596 6.133071 4.638600 6.465433 41 H 13.016413 5.775431 6.598262 6.122233 5.566827 42 H 11.746152 4.901637 3.585895 2.547583 6.828769 43 H 6.629022 5.152920 4.678674 5.370252 5.910132 44 H 10.984915 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840426 5.934007 7.074764 6.670526 46 H 4.598004 5.564141 4.373599 5.917240 3.842636 47 H 2.671442 8.952585 7.697046 9.098685 8.168300 48 H 2.673004 8.039926 6.590094 8.252891 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973569 4.807041 0.000000 39 H 3.136755 4.686482 2.431167 0.000000 40 H 4.982731 6.165459 6.055314 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422512 7.178469 4.529588 5.371308 4.634892 43 H 6.812817 5.587281 6.673650 8.349925 9.327420 44 H 7.261956 8.341004 3.693476 4.687902 7.088107 45 H 7.980185 6.702384 7.475572 9.324002 11.166249 46 H 5.540259 4.967495 4.298730 6.001543 9.453436 47 H 9.715430 8.510008 8.816632 10.758852 13.264930 48 H 7.851201 7.238174 6.365998 8.066125 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479565 7.592990 0.000000 44 H 5.807359 4.162743 9.320957 0.000000 45 H 11.662264 9.216676 2.261774 10.139955 0.000000 46 H 8.478408 7.876648 4.774550 7.340672 4.286962 47 H 13.210011 11.081615 4.705398 11.281202 2.454514 48 H 10.520689 10.016817 6.327695 8.865422 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423557501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1315 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000296 -0.000001327 -0.000001001 2 9 0.000000180 -0.000001134 -0.000000275 3 9 -0.000000067 0.000000382 0.000000008 4 8 -0.000000130 0.000000654 0.000000255 5 7 -0.000000108 -0.000000416 0.000001276 6 7 0.000000054 -0.000000097 -0.000000682 7 7 -0.000000179 0.000000100 0.000001774 8 7 -0.000000228 -0.000000508 0.000002414 9 7 -0.000000164 0.000001312 -0.000000088 10 6 -0.000000025 0.000000005 0.000000076 11 6 0.000000107 -0.000000188 -0.000000742 12 6 0.000000017 -0.000000567 0.000000581 13 6 -0.000000031 0.000000101 0.000000017 14 6 0.000000053 0.000000451 -0.000001274 15 6 0.000000110 -0.000000473 -0.000000703 16 6 0.000000102 -0.000000465 -0.000000093 17 6 -0.000000114 0.000000789 0.000000215 18 6 0.000000134 -0.000000481 -0.000000679 19 6 0.000000084 -0.000000397 -0.000000108 20 6 -0.000000159 0.000000886 0.000000170 21 6 0.000000085 -0.000001043 0.000001744 22 6 0.000000232 -0.000001167 -0.000000820 23 6 -0.000000029 0.000000307 -0.000000007 24 6 0.000000088 -0.000000070 -0.000000577 25 6 -0.000000137 0.000000021 0.000002211 26 6 0.000000151 -0.000000487 -0.000000704 27 6 -0.000000056 0.000000701 -0.000000313 28 6 0.000000081 -0.000000115 -0.000000645 29 6 -0.000000077 0.000001052 -0.000000137 30 6 -0.000000051 0.000000655 -0.000000343 31 6 -0.000000227 0.000000984 -0.000000134 32 1 0.000000185 -0.000000636 -0.000000932 33 1 0.000000023 -0.000000643 0.000000643 34 1 0.000000130 -0.000001156 0.000000409 35 1 -0.000000034 0.000000906 -0.000001092 36 1 0.000000029 0.000000651 -0.000001274 37 1 0.000000122 0.000000310 -0.000001823 38 1 -0.000000156 0.000000683 0.000000785 39 1 -0.000000212 0.000001237 0.000000289 40 1 0.000000140 -0.000000855 -0.000000241 41 1 -0.000000231 0.000001419 0.000000280 42 1 0.000000047 -0.000001411 0.000001562 43 1 0.000000315 -0.000001582 -0.000000952 44 1 -0.000000326 0.000000509 0.000002697 45 1 0.000000231 -0.000001043 -0.000000924 46 1 -0.000000131 0.000000956 -0.000000197 47 1 0.000000116 -0.000000408 -0.000000695 48 1 -0.000000241 0.000001598 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000082 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= -6.37D-12 DEPred=-3.01D-11 R= 2.12D-01 Trust test= 2.12D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.83129283D-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: 0.45587 0.54413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 0.00000 0.00000 2.49426 R13 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-0.00000 -3.14021 D97 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 -0.00000 0.00000 0.00000 3.13850 D101 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 -0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D105 3.13608 -0.00000 -0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 -0.00000 0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 -0.00000 0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 -0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000008 0.000004 NO Predicted change in Energy=-2.076514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756060 2.566262 2 9 0 -3.543384 -1.064391 1.751919 3 9 0 -7.013217 -1.084966 -1.384350 4 8 0 -0.862906 0.247610 -1.285228 5 7 0 -2.102863 2.038670 0.692634 6 7 0 1.537948 -1.033562 0.245861 7 7 0 -1.813324 2.731631 -0.432864 8 7 0 -3.461666 3.752069 0.709150 9 7 0 8.616647 1.011336 -1.643866 10 6 0 -1.550181 -0.226186 -0.152432 11 6 0 -0.892478 -1.580429 0.255437 12 6 0 -1.404839 0.801802 0.992786 13 6 0 -3.031914 -0.458061 -0.478803 14 6 0 -0.804408 -2.536398 -0.938014 15 6 0 0.471520 -1.408346 0.874416 16 6 0 -3.957969 -0.864481 0.476860 17 6 0 -3.518058 -0.274831 -1.772118 18 6 0 2.642583 -0.990287 1.071787 19 6 0 -5.295656 -1.082357 0.208403 20 6 0 -4.853719 -0.481093 -2.094471 21 6 0 -3.089148 2.662018 1.353790 22 6 0 2.397834 -1.348100 2.366196 23 6 0 -5.720262 -0.881228 -1.093544 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655610 3.746363 -0.377876 26 6 0 5.120664 -0.636194 1.247377 27 6 0 3.989596 -0.091582 -0.808298 28 6 0 6.324535 -0.230082 0.700037 29 6 0 5.189450 0.316171 -1.365559 30 6 0 6.364497 0.249921 -0.612534 31 6 0 7.610704 0.671250 -1.184026 32 1 0 -1.541914 -2.019589 1.017016 33 1 0 -0.345653 1.026700 1.126244 34 1 0 -1.811774 0.414554 1.925207 35 1 0 -0.142166 -2.124437 -1.698780 36 1 0 -1.790169 -2.697948 -1.378308 37 1 0 -0.409416 -3.502337 -0.615970 38 1 0 -1.040493 1.204231 -1.362697 39 1 0 -2.815919 0.030282 -2.537549 40 1 0 -5.977902 -1.396748 0.987565 41 1 0 -5.224074 -0.337071 -3.102018 42 1 0 -3.493211 2.294109 2.286070 43 1 0 3.083717 -1.388987 3.198408 44 1 0 -2.683383 4.505144 -1.146703 45 1 0 5.108742 -1.015474 2.262782 46 1 0 3.072999 -0.043869 -1.382733 47 1 0 7.237124 -0.285517 1.282072 48 1 0 5.221887 0.687689 -2.383289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628546 4.258001 6.293799 0.000000 5 N 5.099216 3.581365 6.179202 2.942334 0.000000 6 N 2.557395 5.299915 8.705323 3.122457 4.784738 7 N 5.971791 4.709158 6.520017 2.792880 1.353061 8 N 7.173329 4.928726 6.355561 4.797117 2.186860 9 N 9.348713 12.794779 15.771952 9.517028 11.019190 10 C 3.870987 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691358 2.938083 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910166 14 C 3.908879 4.111513 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451994 17 C 6.257885 3.611494 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401859 5.642481 19 C 6.516369 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105111 2.352099 4.136722 4.656648 21 C 5.972011 3.775045 6.077468 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148943 5.875993 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123984 5.187704 6.581996 25 C 7.105373 5.335497 6.583575 4.034644 2.089913 26 C 4.708383 8.689283 12.424108 6.557310 7.722822 27 C 4.970610 8.015414 11.062574 4.887667 6.626373 28 C 6.081072 9.958833 13.526682 7.471865 8.727446 29 C 6.287752 9.374807 12.282858 6.053277 7.770520 30 C 6.763470 10.270548 13.466286 7.258641 8.752101 31 C 8.193881 11.663872 14.730359 8.484797 9.987246 32 H 2.772095 2.336315 6.047746 3.301753 4.109665 33 H 3.316586 3.871643 7.430924 2.586451 2.073617 34 H 3.412148 2.283808 6.344820 3.351883 2.059544 35 H 4.371214 4.959769 6.956343 2.513384 5.186005 36 H 4.780916 3.942156 5.466441 3.089465 5.179008 37 H 3.808039 4.623011 7.074198 3.836100 5.939946 38 H 5.232233 4.594774 6.396431 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330193 3.869904 40 H 6.911907 2.573242 2.606734 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760500 5.457608 42 H 5.866588 3.401082 6.105782 4.884755 2.130107 43 H 2.453444 6.790888 11.092438 6.193325 6.702861 44 H 8.044873 6.337297 7.074834 4.632486 3.131079 45 H 4.439776 8.667333 12.658921 7.060052 7.987515 46 H 4.895008 7.392160 10.139805 3.947888 5.952618 47 H 6.782489 10.818815 14.519681 8.513856 9.642854 48 H 7.109291 9.848843 12.403142 6.198718 8.058437 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936357 2.250005 0.000000 9 N 7.606619 10.640030 12.606901 0.000000 10 C 3.216681 2.982711 4.496956 10.349891 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547739 2.433840 3.607640 10.364653 1.545770 13 C 4.662616 3.414851 4.395579 11.798537 1.534867 14 C 3.024353 5.387506 7.022748 10.091627 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284755 4.648958 12.889420 2.569216 17 C 5.496463 3.706552 4.730306 12.203349 2.549174 18 C 1.379944 5.997646 7.738431 6.860809 4.434167 19 C 6.833881 5.204263 5.194799 14.190371 3.858991 20 C 6.829040 4.725096 5.264766 13.560278 3.840554 21 C 6.024520 2.196521 1.320053 12.195751 3.602617 22 C 2.309579 6.497138 7.943001 7.766671 4.815496 23 C 7.382332 5.362221 5.460623 14.471752 4.324852 24 C 2.457185 6.696865 8.571194 5.386514 5.537190 25 C 6.389261 1.319905 1.353287 11.668200 4.129642 26 C 3.741228 7.889592 9.654167 4.826546 6.828451 27 C 2.830045 6.464160 8.520423 4.829514 5.580090 28 C 4.874758 8.733840 10.565384 3.505536 7.920724 29 C 4.213302 7.466138 9.536856 3.508047 6.869385 30 C 5.067518 8.547978 10.515007 2.591444 7.942323 31 C 6.467559 9.675832 11.647873 1.157166 9.262364 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927065 2.737091 4.160666 9.380648 2.157689 34 H 4.017198 3.305957 3.916624 11.038406 2.189878 35 H 2.791849 5.289301 7.165928 9.303381 2.824368 36 H 4.060107 5.511327 6.982414 11.051295 2.769472 37 H 3.260342 6.392718 7.981139 10.143946 3.499911 38 H 3.774061 1.948027 4.079964 9.663157 1.941808 39 H 5.275916 3.568218 4.980938 11.509331 2.712315 40 H 7.561087 6.033642 5.737532 15.024119 4.719589 41 H 7.577489 5.307968 5.861070 13.982488 4.712732 42 H 6.367763 3.225841 2.147864 12.796037 4.009182 43 H 3.351606 7.358441 8.687284 7.734500 5.835516 44 H 7.101840 2.100456 2.148729 11.838266 4.965703 45 H 4.101080 8.319994 9.929508 5.628078 7.127236 46 H 2.447078 5.699281 7.841363 5.649219 4.787554 47 H 5.840711 9.693028 11.449649 3.485115 8.903822 48 H 4.842163 7.581296 9.713789 3.489397 7.188379 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839547 4.480426 17 C 3.565002 3.642736 1.393762 3.629644 4.919932 18 C 3.675779 4.427127 5.906566 4.279195 2.219739 19 C 4.431508 4.393605 2.446737 4.857964 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579155 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940432 5.536893 7.038968 5.331920 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167123 6.686916 8.335224 6.594937 4.727563 27 C 5.213717 5.756906 7.038784 5.382976 4.116096 28 C 7.355704 7.803442 9.433174 7.669689 5.972980 29 C 6.573779 7.020134 8.305215 6.651788 5.500028 30 C 7.534404 7.952623 9.423994 7.698228 6.299844 31 C 8.913261 9.275536 10.725577 9.009087 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104925 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740482 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632153 4.951607 40 H 5.141137 5.074106 3.422019 5.636639 6.450425 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605357 43 H 4.950541 5.459988 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020057 7.290914 7.000550 45 H 6.353207 6.880561 8.607977 6.893740 4.856514 46 H 4.557371 5.138996 6.185355 4.630849 3.704620 47 H 8.295854 8.714900 10.420345 8.640688 6.870248 48 H 7.035104 7.438037 8.547809 6.985685 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736316 4.310493 6.802323 4.494545 4.988323 22 C 6.648286 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251723 9.167429 25 C 4.866888 4.342548 7.253153 5.534446 5.064559 26 C 9.114132 9.158354 2.509402 10.477512 10.520471 27 C 8.087818 7.571485 2.481297 9.393147 8.944840 28 C 10.304473 10.148408 3.777946 11.661771 11.525000 29 C 9.405515 8.737005 3.759523 10.694422 10.101098 30 C 10.439443 9.964180 4.269390 11.764695 11.339263 31 C 11.787757 11.184376 5.703650 13.099165 12.550643 32 H 2.731916 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605656 5.458304 5.741873 34 H 2.887870 4.129996 4.747969 4.162402 5.119905 35 H 4.569601 3.850074 4.088663 5.593008 5.005585 36 H 3.391549 3.002030 5.344938 4.173275 3.848724 37 H 4.554645 4.627864 4.298095 5.514638 5.573662 38 H 4.021842 2.914375 4.930281 5.079690 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669596 4.803016 7.064680 4.355000 5.361144 43 H 7.567515 8.338519 2.208185 8.902137 9.583409 44 H 5.752687 4.892442 7.967896 6.315097 5.520071 45 H 9.242162 9.552520 2.738803 10.605491 10.886773 46 H 7.318880 6.606587 2.665639 8.581640 7.970608 47 H 11.238936 11.180435 4.653034 12.603899 12.554989 48 H 9.739581 8.814000 4.626657 10.975820 10.147280 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046464 8.836925 0.000000 24 C 7.780522 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596326 7.929369 0.000000 26 C 8.848195 3.028592 11.093495 1.398905 9.072965 27 C 7.897187 3.766956 9.746089 1.398316 7.685951 28 C 9.869603 4.409652 12.195001 2.419412 9.880132 29 C 9.024026 4.948627 10.978596 2.418901 8.618973 30 C 9.952691 5.211614 12.147109 2.795073 9.676906 31 C 11.175442 6.622376 13.421365 4.229350 10.747251 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834564 6.119973 4.612871 3.872318 34 H 2.647508 4.584999 5.105702 6.003147 4.137294 35 H 6.396330 4.855752 5.746915 4.889903 6.521386 36 H 6.154750 5.777782 4.339032 6.393332 6.578677 37 H 7.004298 4.627602 5.941664 5.361518 7.592478 38 H 3.701545 5.678127 5.130480 5.604605 3.168739 39 H 4.705658 7.289024 3.369156 7.430910 4.301063 40 H 4.995258 8.488577 2.159434 9.961147 6.273248 41 H 5.779850 9.434883 2.139223 9.848309 5.540071 42 H 1.080634 6.926508 5.144347 8.160124 3.147575 43 H 7.610357 1.079206 9.807585 2.942074 8.491261 44 H 3.132766 8.509976 6.183726 8.503886 1.080562 45 H 9.030815 2.733195 11.338001 2.159269 9.483318 46 H 7.265153 4.026330 8.837774 2.141366 6.942086 47 H 10.738948 5.071798 13.186822 3.402283 10.810998 48 H 9.324003 5.888745 11.129041 3.401798 8.685167 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385550 33 H 5.714938 4.877232 6.800923 6.111570 6.975159 34 H 7.044305 6.433049 8.253249 7.736663 8.562631 35 H 6.212253 4.690087 7.152700 5.873136 7.011003 36 H 7.674937 6.365826 8.732600 7.602641 8.704879 37 H 6.501432 5.569699 7.601685 6.818371 7.743729 38 H 6.939705 5.223818 7.781758 6.292920 7.503821 39 H 8.818118 7.022833 9.700394 8.095753 9.382641 40 H 11.127628 10.211738 12.360976 11.540408 12.554148 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157751 8.441507 10.260369 9.624720 10.476403 43 H 2.919310 4.307850 4.252978 5.307681 5.288934 44 H 9.647182 8.110059 10.342891 8.920588 10.012811 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292606 3.274576 0.000000 34 H 9.925539 2.612027 1.778364 0.000000 35 H 8.257592 3.057096 4.236960 4.729413 0.000000 36 H 9.988276 2.501875 4.715126 4.538871 1.774128 37 H 9.058909 2.479464 4.852994 4.875062 1.772712 38 H 8.669440 4.038252 2.590202 3.468253 3.464098 39 H 10.533628 4.296510 4.529729 4.590443 3.534869 40 H 13.915554 4.479597 6.133071 4.638600 6.465431 41 H 13.016410 5.775432 6.598262 6.122232 5.566825 42 H 11.746155 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678674 5.370255 5.910132 44 H 10.984915 6.968269 4.767687 5.189341 7.121371 45 H 4.580975 6.840424 5.934022 7.074778 6.670517 46 H 4.598004 5.564143 4.373587 5.917232 3.842647 47 H 2.671442 8.952584 7.697058 9.098697 8.168294 48 H 2.673004 8.039927 6.590087 8.252886 6.095053 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686482 2.431167 0.000000 40 H 4.982728 6.165457 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371307 4.634893 43 H 6.812817 5.587281 6.673647 8.349924 9.327423 44 H 7.261957 8.341005 3.693476 4.687901 7.088109 45 H 7.980177 6.702370 7.475578 9.324003 11.166253 46 H 5.540267 4.967509 4.298717 6.001537 9.453433 47 H 9.715424 8.509998 8.816637 10.758852 13.264934 48 H 7.851207 7.238184 6.365989 8.066120 11.880353 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592993 0.000000 44 H 5.807359 4.162743 9.320956 0.000000 45 H 11.662264 9.216695 2.261777 10.139971 0.000000 46 H 8.478404 7.876634 4.774548 7.340651 4.286962 47 H 13.210010 11.081632 4.705399 11.281216 2.454514 48 H 10.520684 10.016807 6.327693 8.865404 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423154578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3371 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000312 -0.000001360 -0.000000981 2 9 0.000000183 -0.000001135 -0.000000277 3 9 -0.000000092 0.000000390 0.000000006 4 8 -0.000000113 0.000000658 0.000000252 5 7 -0.000000020 -0.000000506 0.000001323 6 7 0.000000140 -0.000000024 -0.000000652 7 7 -0.000000205 0.000000117 0.000001699 8 7 -0.000000161 -0.000000540 0.000002340 9 7 -0.000000179 0.000001318 -0.000000076 10 6 -0.000000043 -0.000000009 0.000000053 11 6 0.000000068 -0.000000177 -0.000000753 12 6 0.000000024 -0.000000616 0.000000609 13 6 -0.000000064 0.000000085 0.000000043 14 6 0.000000036 0.000000457 -0.000001261 15 6 0.000000044 -0.000000506 -0.000000705 16 6 0.000000087 -0.000000459 -0.000000166 17 6 -0.000000074 0.000000773 0.000000247 18 6 0.000000180 -0.000000474 -0.000000632 19 6 0.000000118 -0.000000384 -0.000000091 20 6 -0.000000135 0.000000897 0.000000152 21 6 0.000000004 -0.000000918 0.000001732 22 6 0.000000261 -0.000001164 -0.000000910 23 6 -0.000000048 0.000000296 0.000000048 24 6 0.000000060 -0.000000088 -0.000000553 25 6 -0.000000203 0.000000072 0.000002303 26 6 0.000000108 -0.000000403 -0.000000700 27 6 -0.000000072 0.000000586 -0.000000286 28 6 0.000000047 -0.000000062 -0.000000506 29 6 -0.000000153 0.000000969 -0.000000234 30 6 -0.000000076 0.000000632 -0.000000292 31 6 -0.000000084 0.000001029 -0.000000207 32 1 0.000000185 -0.000000632 -0.000000938 33 1 0.000000024 -0.000000631 0.000000638 34 1 0.000000137 -0.000001141 0.000000409 35 1 -0.000000023 0.000000912 -0.000001104 36 1 0.000000029 0.000000654 -0.000001273 37 1 0.000000127 0.000000301 -0.000001822 38 1 -0.000000163 0.000000681 0.000000778 39 1 -0.000000214 0.000001227 0.000000288 40 1 0.000000138 -0.000000845 -0.000000244 41 1 -0.000000238 0.000001422 0.000000258 42 1 0.000000060 -0.000001430 0.000001579 43 1 0.000000295 -0.000001593 -0.000000974 44 1 -0.000000320 0.000000483 0.000002709 45 1 0.000000225 -0.000000947 -0.000000910 46 1 -0.000000107 0.000000871 -0.000000237 47 1 0.000000106 -0.000000310 -0.000000669 48 1 -0.000000215 0.000001524 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000000738 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 0.000000043 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.64D-11 DEPred=-2.08D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.88840758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67307 0.32693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 -0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 -0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 -0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 -0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 -0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 -0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 -0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 -0.00000 0.00000 1.91676 A19 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 -0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 -0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 -0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 -0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 -0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.453455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756057 2.566262 2 9 0 -3.543384 -1.064394 1.751918 3 9 0 -7.013217 -1.084968 -1.384351 4 8 0 -0.862907 0.247613 -1.285228 5 7 0 -2.102865 2.038670 0.692636 6 7 0 1.537949 -1.033561 0.245861 7 7 0 -1.813326 2.731632 -0.432861 8 7 0 -3.461669 3.752069 0.709153 9 7 0 8.616650 1.011330 -1.643867 10 6 0 -1.550182 -0.226184 -0.152432 11 6 0 -0.892478 -1.580428 0.255436 12 6 0 -1.404841 0.801802 0.992787 13 6 0 -3.031915 -0.458060 -0.478803 14 6 0 -0.804407 -2.536396 -0.938016 15 6 0 0.471521 -1.408344 0.874415 16 6 0 -3.957969 -0.864483 0.476859 17 6 0 -3.518058 -0.274829 -1.772118 18 6 0 2.642584 -0.990286 1.071787 19 6 0 -5.295655 -1.082359 0.208402 20 6 0 -4.853719 -0.481092 -2.094471 21 6 0 -3.089151 2.662017 1.353792 22 6 0 2.397833 -1.348098 2.366196 23 6 0 -5.720262 -0.881229 -1.093545 24 6 0 3.937129 -0.570121 0.504537 25 6 0 -2.655613 3.746364 -0.377873 26 6 0 5.120664 -0.636189 1.247379 27 6 0 3.989598 -0.091589 -0.808301 28 6 0 6.324535 -0.230078 0.700039 29 6 0 5.189452 0.316163 -1.365562 30 6 0 6.364498 0.249917 -0.612535 31 6 0 7.610706 0.671245 -1.184027 32 1 0 -1.541914 -2.019588 1.017015 33 1 0 -0.345654 1.026701 1.126245 34 1 0 -1.811776 0.414553 1.925208 35 1 0 -0.142165 -2.124433 -1.698782 36 1 0 -1.790168 -2.697946 -1.378310 37 1 0 -0.409414 -3.502334 -0.615973 38 1 0 -1.040494 1.204234 -1.362696 39 1 0 -2.815919 0.030285 -2.537549 40 1 0 -5.977901 -1.396753 0.987563 41 1 0 -5.224075 -0.337068 -3.102018 42 1 0 -3.493214 2.294107 2.286072 43 1 0 3.083716 -1.388985 3.198408 44 1 0 -2.683385 4.505146 -1.146699 45 1 0 5.108740 -1.015463 2.262786 46 1 0 3.073002 -0.043880 -1.382737 47 1 0 7.237123 -0.285509 1.282075 48 1 0 5.221890 0.687675 -2.383294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099214 3.581366 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122458 4.784740 7 N 5.971789 4.709159 6.520018 2.792880 1.353061 8 N 7.173327 4.928727 6.355562 4.797117 2.186860 9 N 9.348713 12.794780 15.771954 9.517031 11.019195 10 C 3.870986 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691356 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111511 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219905 1.355589 3.584306 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401860 5.642482 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656648 21 C 5.972009 3.775047 6.077468 4.213068 1.341063 22 C 1.717333 5.979622 10.134283 5.148943 5.875992 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599891 11.123985 5.187705 6.581998 25 C 7.105371 5.335498 6.583576 4.034643 2.089913 26 C 4.708383 8.689283 12.424108 6.557310 7.722821 27 C 4.970610 8.015415 11.062575 4.887670 6.626380 28 C 6.081072 9.958833 13.526682 7.471866 8.727447 29 C 6.287752 9.374809 12.282860 6.053280 7.770528 30 C 6.763470 10.270549 13.466287 7.258643 8.752105 31 C 8.193881 11.663873 14.730361 8.484799 9.987251 32 H 2.772095 2.336313 6.047746 3.301753 4.109665 33 H 3.316584 3.871643 7.430924 2.586451 2.073617 34 H 3.412146 2.283809 6.344819 3.351883 2.059544 35 H 4.371214 4.959768 6.956342 2.513383 5.186005 36 H 4.780916 3.942155 5.466441 3.089465 5.179008 37 H 3.808040 4.623010 7.074197 3.836100 5.939946 38 H 5.232232 4.594774 6.396431 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330193 3.869903 40 H 6.911906 2.573242 2.606734 5.833754 5.187005 41 H 8.350653 5.187911 2.590514 4.760501 5.457608 42 H 5.866586 3.401083 6.105782 4.884755 2.130107 43 H 2.453444 6.790887 11.092437 6.193325 6.702860 44 H 8.044871 6.337299 7.074835 4.632486 3.131080 45 H 4.439776 8.667331 12.658921 7.060051 7.987512 46 H 4.895008 7.392163 10.139807 3.947892 5.952629 47 H 6.782489 10.818814 14.519681 8.513856 9.642853 48 H 7.109291 9.848845 12.403145 6.198722 8.058447 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640036 12.606908 0.000000 10 C 3.216682 2.982711 4.496956 10.349893 0.000000 11 C 2.491210 4.462687 5.936508 10.037333 1.559778 12 C 3.547741 2.433840 3.607640 10.364657 1.545770 13 C 4.662616 3.414851 4.395579 11.798539 1.534867 14 C 3.024353 5.387506 7.022748 10.091625 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284755 4.648959 12.889421 2.569216 17 C 5.496464 3.706552 4.730305 12.203351 2.549174 18 C 1.379944 5.997647 7.738432 6.860809 4.434168 19 C 6.833881 5.204264 5.194800 14.190372 3.858991 20 C 6.829040 4.725096 5.264765 13.560280 3.840554 21 C 6.024522 2.196521 1.320054 12.195757 3.602617 22 C 2.309579 6.497137 7.943001 7.766671 4.815496 23 C 7.382333 5.362221 5.460623 14.471754 4.324852 24 C 2.457185 6.696867 8.571196 5.386514 5.537191 25 C 6.389263 1.319905 1.353287 11.668207 4.129642 26 C 3.741228 7.889591 9.654166 4.826546 6.828452 27 C 2.830045 6.464168 8.520431 4.829514 5.580093 28 C 4.874758 8.733841 10.565385 3.505536 7.920725 29 C 4.213302 7.466146 9.536865 3.508047 6.869388 30 C 5.067518 8.547983 10.515013 2.591444 7.942325 31 C 6.467559 9.675837 11.647880 1.157166 9.262366 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927067 2.737091 4.160666 9.380653 2.157690 34 H 4.017200 3.305957 3.916624 11.038410 2.189878 35 H 2.791849 5.289301 7.165928 9.303379 2.824368 36 H 4.060107 5.511327 6.982414 11.051294 2.769472 37 H 3.260341 6.392718 7.981139 10.143942 3.499911 38 H 3.774062 1.948026 4.079964 9.663161 1.941808 39 H 5.275918 3.568218 4.980937 11.509333 2.712315 40 H 7.561087 6.033644 5.737534 15.024120 4.719589 41 H 7.577490 5.307968 5.861070 13.982490 4.712732 42 H 6.367765 3.225841 2.147864 12.796043 4.009182 43 H 3.351606 7.358440 8.687284 7.734501 5.835516 44 H 7.101842 2.100456 2.148729 11.838273 4.965703 45 H 4.101081 8.319990 9.929504 5.628077 7.127235 46 H 2.447078 5.699293 7.841375 5.649220 4.787558 47 H 5.840711 9.693027 11.449647 3.485115 8.903822 48 H 4.842162 7.581307 9.713802 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675780 4.427128 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814650 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940433 5.536895 7.038969 5.331919 3.584672 25 C 5.646630 3.480457 4.222436 6.573720 6.157776 26 C 6.167123 6.686916 8.335224 6.594938 4.727564 27 C 5.213717 5.756912 7.038786 5.382973 4.116096 28 C 7.355704 7.803443 9.433175 7.669690 5.972980 29 C 6.573778 7.020139 8.305217 6.651784 5.500027 30 C 7.534404 7.952626 9.423996 7.698226 6.299844 31 C 8.913261 9.275540 10.725579 9.009085 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951607 40 H 5.141136 5.074106 3.422019 5.636638 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605358 43 H 4.950541 5.459987 7.196488 5.791724 3.496410 44 H 6.496733 4.463948 5.020057 7.290913 7.000550 45 H 6.353208 6.880558 8.607977 6.893742 4.856514 46 H 4.557370 5.139005 6.185358 4.630844 3.704620 47 H 8.295855 8.714899 10.420345 8.640689 6.870249 48 H 7.035104 7.438045 8.547812 6.985680 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736317 4.310492 6.802325 4.494546 4.988322 22 C 6.648286 7.298994 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800652 1.474503 9.251724 9.167430 25 C 4.866889 4.342548 7.253154 5.534448 5.064559 26 C 9.114131 9.158355 2.509402 10.477511 10.520472 27 C 8.087819 7.571487 2.481297 9.393149 8.944842 28 C 10.304473 10.148409 3.777946 11.661771 11.525001 29 C 9.405517 8.737007 3.759524 10.694424 10.101099 30 C 10.439444 9.964182 4.269390 11.764696 11.339264 31 C 11.787758 11.184377 5.703650 13.099166 12.550644 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887870 4.129996 4.747970 4.162402 5.119905 35 H 4.569600 3.850074 4.088663 5.593007 5.005585 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298094 5.514637 5.573662 38 H 4.021842 2.914375 4.930282 5.079691 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669596 4.803015 7.064682 4.355001 5.361143 43 H 7.567514 8.338519 2.208185 8.902136 9.583409 44 H 5.752688 4.892442 7.967897 6.315098 5.520071 45 H 9.242161 9.552520 2.738803 10.605490 10.886773 46 H 7.318883 6.606590 2.665639 8.581643 7.970610 47 H 11.238935 11.180435 4.653034 12.603899 12.554990 48 H 9.739584 8.814003 4.626657 10.975822 10.147282 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046464 8.836925 0.000000 24 C 7.780525 2.537805 9.793664 0.000000 25 C 2.088642 7.682498 5.596327 7.929371 0.000000 26 C 8.848194 3.028592 11.093495 1.398905 9.072964 27 C 7.897194 3.766956 9.746090 1.398316 7.685959 28 C 9.869604 4.409652 12.195002 2.419412 9.880133 29 C 9.024034 4.948628 10.978598 2.418901 8.618982 30 C 9.952696 5.211614 12.147111 2.795073 9.676911 31 C 11.175448 6.622376 13.421366 4.229350 10.747257 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834563 6.119973 4.612873 3.872318 34 H 2.647508 4.584999 5.105701 6.003149 4.137294 35 H 6.396330 4.855752 5.746915 4.889902 6.521386 36 H 6.154750 5.777782 4.339031 6.393331 6.578677 37 H 7.004298 4.627603 5.941664 5.361517 7.592478 38 H 3.701545 5.678127 5.130481 5.604607 3.168739 39 H 4.705657 7.289024 3.369156 7.430911 4.301062 40 H 4.995259 8.488576 2.159434 9.961148 6.273250 41 H 5.779850 9.434883 2.139224 9.848310 5.540070 42 H 1.080634 6.926508 5.144348 8.160126 3.147575 43 H 7.610356 1.079206 9.807584 2.942074 8.491260 44 H 3.132766 8.509975 6.183727 8.503889 1.080562 45 H 9.030811 2.733195 11.338001 2.159269 9.483314 46 H 7.265164 4.026330 8.837776 2.141366 6.942098 47 H 10.738947 5.071798 13.186822 3.402283 10.810996 48 H 9.324014 5.888745 11.129044 3.401798 8.685180 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135681 8.073650 7.512902 8.385549 33 H 5.714937 4.877239 6.800924 6.111577 6.975163 34 H 7.044304 6.433054 8.253250 7.736669 8.562634 35 H 6.212255 4.690083 7.152701 5.873133 7.011002 36 H 7.674938 6.365823 8.732600 7.602638 8.704877 37 H 6.501434 5.569694 7.601685 6.818366 7.743727 38 H 6.939705 5.223824 7.781759 6.292925 7.503824 39 H 8.818119 7.022835 9.700395 8.095755 9.382643 40 H 11.127628 10.211739 12.360976 11.540410 12.554149 41 H 11.225878 9.498061 12.158843 10.577501 11.867481 42 H 9.157750 8.441514 10.260370 9.624728 10.476408 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647181 8.110067 10.342891 8.920597 10.012817 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292610 3.274576 0.000000 34 H 9.925542 2.612027 1.778364 0.000000 35 H 8.257591 3.057096 4.236961 4.729414 0.000000 36 H 9.988274 2.501875 4.715126 4.538871 1.774128 37 H 9.058906 2.479464 4.852994 4.875062 1.772712 38 H 8.669444 4.038252 2.590202 3.468254 3.464098 39 H 10.533630 4.296510 4.529729 4.590443 3.534870 40 H 13.915555 4.479596 6.133071 4.638600 6.465430 41 H 13.016412 5.775432 6.598262 6.122232 5.566826 42 H 11.746161 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678673 5.370254 5.910133 44 H 10.984922 6.968269 4.767687 5.189341 7.121370 45 H 4.580975 6.840425 5.934019 7.074775 6.670520 46 H 4.598004 5.564143 4.373597 5.917239 3.842641 47 H 2.671442 8.952584 7.697057 9.098696 8.168295 48 H 2.673004 8.039927 6.590096 8.252893 6.095047 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982727 6.165456 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785729 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371306 4.634894 43 H 6.812817 5.587282 6.673647 8.349924 9.327422 44 H 7.261956 8.341004 3.693476 4.687900 7.088111 45 H 7.980179 6.702374 7.475577 9.324003 11.166252 46 H 5.540263 4.967501 4.298725 6.001541 9.453435 47 H 9.715425 8.509999 8.816637 10.758853 13.264933 48 H 7.851203 7.238176 6.365996 8.066123 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807359 4.162743 9.320954 0.000000 45 H 11.662264 9.216691 2.261776 10.139966 0.000000 46 H 8.478406 7.876645 4.774549 7.340664 4.286962 47 H 13.210010 11.081631 4.705399 11.281214 2.454514 48 H 10.520687 10.016818 6.327694 8.865418 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422298682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1623 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3496 3071. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000287 -0.000001375 -0.000000940 2 9 0.000000185 -0.000001130 -0.000000237 3 9 -0.000000055 0.000000401 0.000000012 4 8 -0.000000120 0.000000626 0.000000244 5 7 -0.000000083 -0.000000521 0.000001365 6 7 0.000000135 -0.000000047 -0.000000642 7 7 -0.000000133 0.000000159 0.000001590 8 7 -0.000000085 -0.000000625 0.000002361 9 7 -0.000000262 0.000001309 -0.000000044 10 6 0.000000007 -0.000000003 0.000000038 11 6 0.000000088 -0.000000185 -0.000000754 12 6 0.000000053 -0.000000644 0.000000585 13 6 -0.000000013 0.000000105 0.000000040 14 6 0.000000053 0.000000462 -0.000001273 15 6 0.000000128 -0.000000466 -0.000000730 16 6 0.000000051 -0.000000467 -0.000000100 17 6 -0.000000126 0.000000774 0.000000169 18 6 0.000000121 -0.000000459 -0.000000700 19 6 0.000000071 -0.000000370 -0.000000121 20 6 -0.000000155 0.000000878 0.000000168 21 6 -0.000000077 -0.000000812 0.000001749 22 6 0.000000251 -0.000001171 -0.000000909 23 6 -0.000000042 0.000000300 0.000000025 24 6 0.000000073 -0.000000093 -0.000000560 25 6 -0.000000271 0.000000080 0.000002340 26 6 0.000000059 -0.000000474 -0.000000730 27 6 -0.000000102 0.000000633 -0.000000242 28 6 0.000000041 -0.000000163 -0.000000422 29 6 -0.000000272 0.000001033 -0.000000254 30 6 -0.000000142 0.000000625 -0.000000279 31 6 0.000000176 0.000001103 -0.000000318 32 1 0.000000176 -0.000000645 -0.000000915 33 1 0.000000050 -0.000000635 0.000000639 34 1 0.000000119 -0.000001151 0.000000424 35 1 -0.000000030 0.000000908 -0.000001092 36 1 0.000000021 0.000000652 -0.000001277 37 1 0.000000124 0.000000303 -0.000001818 38 1 -0.000000170 0.000000695 0.000000795 39 1 -0.000000197 0.000001224 0.000000280 40 1 0.000000144 -0.000000836 -0.000000242 41 1 -0.000000229 0.000001413 0.000000275 42 1 0.000000070 -0.000001427 0.000001564 43 1 0.000000309 -0.000001594 -0.000000953 44 1 -0.000000312 0.000000467 0.000002711 45 1 0.000000238 -0.000001005 -0.000000925 46 1 -0.000000100 0.000000921 -0.000000211 47 1 0.000000154 -0.000000359 -0.000000682 48 1 -0.000000209 0.000001589 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000046 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= -2.32D-11 DEPred=-4.45D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.01418718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 -0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 -0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 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2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 -0.00000 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-0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 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 0.000032 0.000004 NO Predicted change in Energy=-2.078332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756052 2.566269 2 9 0 -3.543383 -1.064387 1.751923 3 9 0 -7.013218 -1.084974 -1.384344 4 8 0 -0.862906 0.247601 -1.285232 5 7 0 -2.102862 2.038672 0.692621 6 7 0 1.537948 -1.033561 0.245865 7 7 0 -1.813322 2.731627 -0.432881 8 7 0 -3.461660 3.752076 0.709129 9 7 0 8.616644 1.011347 -1.643861 10 6 0 -1.550182 -0.226188 -0.152433 11 6 0 -0.892479 -1.580430 0.255443 12 6 0 -1.404840 0.801805 0.992780 13 6 0 -3.031915 -0.458065 -0.478802 14 6 0 -0.804409 -2.536405 -0.938003 15 6 0 0.471520 -1.408343 0.874421 16 6 0 -3.957969 -0.864482 0.476863 17 6 0 -3.518059 -0.274840 -1.772118 18 6 0 2.642583 -0.990285 1.071790 19 6 0 -5.295656 -1.082358 0.208407 20 6 0 -4.853720 -0.481103 -2.094469 21 6 0 -3.089144 2.662028 1.353775 22 6 0 2.397834 -1.348094 2.366200 23 6 0 -5.720263 -0.881235 -1.093540 24 6 0 3.937128 -0.570120 0.504539 25 6 0 -2.655604 3.746361 -0.377898 26 6 0 5.120672 -0.636246 1.247360 27 6 0 3.989585 -0.091528 -0.808278 28 6 0 6.324542 -0.230131 0.700021 29 6 0 5.189439 0.316228 -1.365538 30 6 0 6.364495 0.249926 -0.612531 31 6 0 7.610702 0.671258 -1.184022 32 1 0 -1.541914 -2.019585 1.017025 33 1 0 -0.345653 1.026703 1.126239 34 1 0 -1.811777 0.414562 1.925203 35 1 0 -0.142167 -2.124447 -1.698771 36 1 0 -1.790170 -2.697956 -1.378296 37 1 0 -0.409417 -3.502342 -0.615955 38 1 0 -1.040490 1.204223 -1.362704 39 1 0 -2.815920 0.030270 -2.537551 40 1 0 -5.977901 -1.396747 0.987571 41 1 0 -5.224076 -0.337085 -3.102016 42 1 0 -3.493208 2.294125 2.286057 43 1 0 3.083717 -1.388974 3.198413 44 1 0 -2.683375 4.505139 -1.146728 45 1 0 5.108756 -1.015572 2.262747 46 1 0 3.072982 -0.043777 -1.382698 47 1 0 7.237139 -0.285607 1.282040 48 1 0 5.221868 0.687787 -2.383253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628547 4.258001 6.293800 0.000000 5 N 5.099218 3.581368 6.179203 2.942334 0.000000 6 N 2.557396 5.299913 8.705323 3.122456 4.784737 7 N 5.971792 4.709161 6.520019 2.792879 1.353061 8 N 7.173331 4.928733 6.355568 4.797118 2.186860 9 N 9.348712 12.794776 15.771953 9.517027 11.019181 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087563 6.355929 2.390868 3.841100 12 C 3.691360 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111511 6.391805 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611494 3.608715 2.749516 3.664705 18 C 2.536378 6.223684 9.963737 4.401860 5.642482 19 C 6.516368 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656647 21 C 5.972014 3.775052 6.077472 4.213068 1.341063 22 C 1.717333 5.979623 10.134284 5.148944 5.875995 23 C 7.477733 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599889 11.123984 5.187704 6.581994 25 C 7.105375 5.335502 6.583581 4.034643 2.089913 26 C 4.708383 8.689289 12.424110 6.557318 7.722847 27 C 4.970608 8.015403 11.062570 4.887655 6.626339 28 C 6.081071 9.958837 13.526684 7.471872 8.727466 29 C 6.287750 9.374798 12.282856 6.053267 7.770488 30 C 6.763469 10.270545 13.466286 7.258640 8.752095 31 C 8.193880 11.663869 14.730360 8.484796 9.987238 32 H 2.772094 2.336312 6.047746 3.301753 4.109666 33 H 3.316588 3.871642 7.430923 2.586453 2.073617 34 H 3.412152 2.283808 6.344817 3.351883 2.059544 35 H 4.371213 4.959767 6.956343 2.513383 5.186005 36 H 4.780915 3.942154 5.466441 3.089464 5.179008 37 H 3.808037 4.623009 7.074197 3.836099 5.939946 38 H 5.232233 4.594775 6.396434 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330193 3.869902 40 H 6.911906 2.573242 2.606735 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760501 5.457608 42 H 5.866592 3.401091 6.105786 4.884757 2.130107 43 H 2.453445 6.790887 11.092438 6.193326 6.702862 44 H 8.044874 6.337303 7.074840 4.632485 3.131080 45 H 4.439775 8.667343 12.658924 7.060065 7.987562 46 H 4.895007 7.392143 10.139799 3.947862 5.952555 47 H 6.782488 10.818823 14.519685 8.513867 9.642888 48 H 7.109290 9.848828 12.403138 6.198701 8.058385 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606620 10.640020 12.606887 0.000000 10 C 3.216681 2.982711 4.496957 10.349889 0.000000 11 C 2.491210 4.462687 5.936509 10.037334 1.559777 12 C 3.547739 2.433840 3.607640 10.364648 1.545770 13 C 4.662615 3.414851 4.395583 11.798536 1.534867 14 C 3.024354 5.387505 7.022750 10.091631 2.551548 15 C 1.293372 4.906006 6.490543 8.862263 2.557185 16 C 5.503367 4.284757 4.648965 12.889418 2.569216 17 C 5.496464 3.706552 4.730308 12.203350 2.549174 18 C 1.379943 5.997645 7.738429 6.860809 4.434167 19 C 6.833880 5.204266 5.194807 14.190370 3.858991 20 C 6.829040 4.725096 5.264770 13.560279 3.840554 21 C 6.024518 2.196521 1.320054 12.195739 3.602618 22 C 2.309579 6.497138 7.943002 7.766669 4.815497 23 C 7.382332 5.362222 5.460629 14.471753 4.324852 24 C 2.457184 6.696862 8.571189 5.386514 5.537189 25 C 6.389258 1.319905 1.353287 11.668186 4.129642 26 C 3.741225 7.889616 9.654195 4.826546 6.828459 27 C 2.830048 6.464121 8.520380 4.829515 5.580079 28 C 4.874756 8.733860 10.565406 3.505536 7.920730 29 C 4.213304 7.466100 9.536813 3.508047 6.869375 30 C 5.067518 8.547970 10.514996 2.591444 7.942322 31 C 6.467560 9.675823 11.647860 1.157166 9.262363 32 H 3.324527 4.974928 6.090344 10.929921 2.141021 33 H 2.927064 2.737091 4.160665 9.380643 2.157690 34 H 4.017199 3.305957 3.916625 11.038403 2.189877 35 H 2.791850 5.289300 7.165929 9.303386 2.824368 36 H 4.060108 5.511326 6.982416 11.051300 2.769472 37 H 3.260344 6.392717 7.981141 10.143952 3.499911 38 H 3.774058 1.948025 4.079964 9.663152 1.941808 39 H 5.275917 3.568216 4.980939 11.509332 2.712315 40 H 7.561085 6.033645 5.737541 15.024118 4.719589 41 H 7.577490 5.307968 5.861073 13.982490 4.712732 42 H 6.367763 3.225841 2.147864 12.796027 4.009185 43 H 3.351606 7.358440 8.687283 7.734497 5.835517 44 H 7.101837 2.100456 2.148729 11.838250 4.965703 45 H 4.101075 8.320041 9.929563 5.628079 7.127249 46 H 2.447084 5.699209 7.841287 5.649220 4.787533 47 H 5.840708 9.693064 11.449690 3.485115 8.903833 48 H 4.842166 7.581235 9.713720 3.489398 7.188363 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902830 3.080933 0.000000 15 C 1.507727 2.901636 3.874055 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480425 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427128 5.906566 4.279195 2.219739 19 C 4.431507 4.393604 2.446737 4.857963 5.814650 20 C 4.735192 4.803304 2.435136 4.686000 6.167031 21 C 4.902052 2.535276 3.618921 6.123395 5.429183 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061238 5.080180 2.790016 5.189354 6.518350 24 C 4.940432 5.536892 7.038968 5.331920 3.584671 25 C 5.646631 3.480457 4.222439 6.573720 6.157775 26 C 6.167119 6.686936 8.335230 6.594922 4.727561 27 C 5.213720 5.756881 7.038776 5.382994 4.116098 28 C 7.355701 7.803458 9.433179 7.669678 5.972978 29 C 6.573781 7.020111 8.305208 6.651805 5.500029 30 C 7.534404 7.952619 9.423993 7.698231 6.299844 31 C 8.913262 9.275532 10.725576 9.009091 7.715559 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833629 4.233314 3.104927 35 H 2.162840 4.171539 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772055 3.757181 39 H 3.754303 3.879387 2.126868 3.632154 4.951608 40 H 5.141135 5.074105 3.422018 5.636637 6.450424 41 H 5.619714 5.714105 3.420740 5.390122 7.028476 42 H 5.089141 2.874172 3.928331 6.399861 5.605359 43 H 4.950541 5.459989 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020059 7.290913 7.000549 45 H 6.353200 6.880597 8.607987 6.893712 4.856509 46 H 4.557377 5.138949 6.185340 4.630886 3.704623 47 H 8.295851 8.714926 10.420353 8.640669 6.870246 48 H 7.035109 7.438001 8.547798 6.985712 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736321 4.310494 6.802323 4.494551 4.988325 22 C 6.648286 7.298996 1.365074 7.994777 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800651 1.474503 9.251722 9.167430 25 C 4.866893 4.342550 7.253151 5.534452 5.064562 26 C 9.114136 9.158359 2.509401 10.477515 10.520475 27 C 8.087809 7.571480 2.481297 9.393141 8.944837 28 C 10.304477 10.148412 3.777945 11.661774 11.525004 29 C 9.405508 8.737001 3.759523 10.694417 10.101095 30 C 10.439442 9.964180 4.269390 11.764694 11.339263 31 C 11.787755 11.184376 5.703649 13.099164 12.550644 32 H 2.731915 3.837786 4.309580 3.952572 4.797539 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887868 4.129994 4.747971 4.162400 5.119902 35 H 4.569600 3.850075 4.088663 5.593007 5.005586 36 H 3.391548 3.002031 5.344938 4.173274 3.848724 37 H 4.554643 4.627865 4.298095 5.514636 5.573662 38 H 4.021844 2.914377 4.930280 5.079693 4.232792 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669602 4.803018 7.064681 4.355007 5.361147 43 H 7.567514 8.338520 2.208184 8.902137 9.583410 44 H 5.752692 4.892444 7.967894 6.315103 5.520074 45 H 9.242171 9.552527 2.738801 10.605497 10.886778 46 H 7.318866 6.606577 2.665639 8.581629 7.970601 47 H 11.238943 11.180441 4.653033 12.603905 12.554995 48 H 9.739569 8.813992 4.626657 10.975811 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871172 0.000000 23 C 5.046468 8.836926 0.000000 24 C 7.780519 2.537804 9.793663 0.000000 25 C 2.088642 7.682499 5.596331 7.929365 0.000000 26 C 8.848221 3.028593 11.093498 1.398904 9.072992 27 C 7.897148 3.766953 9.746084 1.398316 7.685907 28 C 9.869624 4.409652 12.195004 2.419412 9.880154 29 C 9.023989 4.948625 10.978592 2.418901 8.618930 30 C 9.952682 5.211612 12.147109 2.795073 9.676895 31 C 11.175432 6.622375 13.421365 4.229350 10.747239 32 H 4.942147 4.218150 4.817564 5.690650 6.035914 33 H 3.201999 3.834565 6.119973 4.612870 3.872317 34 H 2.647508 4.585003 5.105699 6.003148 4.137294 35 H 6.396331 4.855751 5.746916 4.889903 6.521386 36 H 6.154752 5.777781 4.339031 6.393332 6.578678 37 H 7.004300 4.627601 5.941664 5.361519 7.592478 38 H 3.701545 5.678127 5.130483 5.604603 3.168739 39 H 4.705658 7.289025 3.369156 7.430910 4.301063 40 H 4.995265 8.488576 2.159434 9.961146 6.273255 41 H 5.779852 9.434885 2.139224 9.848310 5.540073 42 H 1.080634 6.926511 5.144352 8.160122 3.147575 43 H 7.610356 1.079206 9.807585 2.942072 8.491259 44 H 3.132766 8.509975 6.183732 8.503881 1.080562 45 H 9.030866 2.733198 11.338005 2.159268 9.483370 46 H 7.265085 4.026327 8.837766 2.141366 6.942008 47 H 10.738986 5.071799 13.186827 3.402283 10.811038 48 H 9.323944 5.888742 11.129035 3.401798 8.685096 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719612 2.452820 2.453877 1.434278 32 H 6.808578 6.135684 8.073647 7.512905 8.385550 33 H 5.714961 4.877201 6.800941 6.111544 6.975155 34 H 7.044325 6.433027 8.253265 7.736644 8.562629 35 H 6.212238 4.690108 7.152689 5.873155 7.011006 36 H 7.674924 6.365843 8.732589 7.602657 8.704881 37 H 6.501410 5.569727 7.601669 6.818397 7.743734 38 H 6.939718 5.223794 7.781768 6.292897 7.503816 39 H 8.818123 7.022829 9.700398 8.095749 9.382642 40 H 11.127631 10.211731 12.360978 11.540402 12.554146 41 H 11.225880 9.498057 12.158845 10.577498 11.867481 42 H 9.157778 8.441471 10.260390 9.624685 10.476395 43 H 2.919313 4.307845 4.252978 5.307676 5.288931 44 H 9.647209 8.110012 10.342913 8.920541 10.012800 45 H 1.083993 3.396704 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292601 3.274575 0.000000 34 H 9.925536 2.612027 1.778364 0.000000 35 H 8.257597 3.057096 4.236961 4.729414 0.000000 36 H 9.988280 2.501876 4.715126 4.538870 1.774128 37 H 9.058915 2.479463 4.852994 4.875062 1.772712 38 H 8.669435 4.038252 2.590202 3.468253 3.464098 39 H 10.533629 4.296510 4.529729 4.590441 3.534871 40 H 13.915552 4.479595 6.133070 4.638597 6.465429 41 H 13.016412 5.775433 6.598263 6.122230 5.566827 42 H 11.746146 4.901641 3.585894 2.547584 6.828771 43 H 6.629018 5.152921 4.678674 5.370257 5.910132 44 H 10.984901 6.968270 4.767686 5.189341 7.121369 45 H 4.580976 6.840416 5.934065 7.074814 6.670489 46 H 4.598005 5.564149 4.373530 5.917191 3.842690 47 H 2.671443 8.952580 7.697088 9.098723 8.168275 48 H 2.673004 8.039932 6.590045 8.252854 6.095084 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686484 2.431169 0.000000 40 H 4.982727 6.165455 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785732 2.500558 4.291371 42 H 6.422515 7.178472 4.529588 5.371308 4.634900 43 H 6.812817 5.587282 6.673646 8.349925 9.327422 44 H 7.261957 8.341004 3.693475 4.687900 7.088116 45 H 7.980150 6.702327 7.475602 9.324009 11.166259 46 H 5.540301 4.967562 4.298670 6.001528 9.453422 47 H 9.715406 8.509970 8.816655 10.758859 13.264939 48 H 7.851234 7.238225 6.365953 8.066113 11.880344 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807362 4.162743 9.320953 0.000000 45 H 11.662267 9.216747 2.261787 10.140024 0.000000 46 H 8.478400 7.876573 4.774542 7.340570 4.286961 47 H 13.210014 11.081670 4.705402 11.281257 2.454515 48 H 10.520682 10.016752 6.327687 8.865328 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423531009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000346 -0.000001390 -0.000000978 2 9 0.000000190 -0.000001144 -0.000000229 3 9 0.000000022 0.000000406 0.000000043 4 8 -0.000000136 0.000000689 0.000000347 5 7 0.000000088 -0.000000548 0.000001246 6 7 -0.000000082 -0.000000130 -0.000000672 7 7 -0.000000201 0.000000142 0.000001780 8 7 -0.000000199 -0.000000541 0.000002376 9 7 -0.000000105 0.000001353 -0.000000123 10 6 0.000000001 0.000000045 -0.000000064 11 6 0.000000118 -0.000000241 -0.000000711 12 6 -0.000000007 -0.000000607 0.000000646 13 6 0.000000037 0.000000128 0.000000078 14 6 0.000000062 0.000000484 -0.000001228 15 6 0.000000100 -0.000000406 -0.000000836 16 6 0.000000040 -0.000000459 -0.000000160 17 6 -0.000000120 0.000000762 0.000000193 18 6 0.000000132 -0.000000414 -0.000000684 19 6 0.000000135 -0.000000391 -0.000000067 20 6 -0.000000106 0.000000890 0.000000185 21 6 -0.000000087 -0.000000836 0.000001761 22 6 0.000000235 -0.000001216 -0.000000792 23 6 -0.000000193 0.000000286 -0.000000085 24 6 0.000000066 -0.000000086 -0.000000588 25 6 -0.000000198 0.000000066 0.000002224 26 6 0.000000194 -0.000000424 -0.000000658 27 6 -0.000000002 0.000000632 -0.000000360 28 6 0.000000166 0.000000047 -0.000000786 29 6 0.000000070 0.000000985 -0.000000126 30 6 -0.000000057 0.000000654 -0.000000323 31 6 -0.000000435 0.000000884 -0.000000011 32 1 0.000000156 -0.000000636 -0.000000942 33 1 0.000000035 -0.000000657 0.000000620 34 1 0.000000156 -0.000001116 0.000000401 35 1 -0.000000031 0.000000897 -0.000001099 36 1 0.000000037 0.000000648 -0.000001275 37 1 0.000000128 0.000000311 -0.000001828 38 1 -0.000000218 0.000000614 0.000000778 39 1 -0.000000221 0.000001240 0.000000286 40 1 0.000000117 -0.000000843 -0.000000250 41 1 -0.000000227 0.000001418 0.000000290 42 1 0.000000088 -0.000001472 0.000001572 43 1 0.000000325 -0.000001607 -0.000000926 44 1 -0.000000310 0.000000480 0.000002719 45 1 0.000000213 -0.000000966 -0.000000892 46 1 -0.000000147 0.000000878 -0.000000217 47 1 0.000000056 -0.000000327 -0.000000697 48 1 -0.000000229 0.000001517 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000043 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= 1.00D-11 DEPred=-2.08D-11 R=-4.81D-01 Trust test=-4.81D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.32514240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 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2.04385 -0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24874 0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 -0.00000 0.00000 -0.00000 -0.00000 2.13007 A63 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A65 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A66 2.00072 -0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 0.00000 0.00000 0.00000 0.00000 -0.90062 D31 1.26410 -0.00000 0.00000 0.00000 0.00000 1.26410 D32 -2.97024 -0.00000 0.00000 0.00000 0.00000 -2.97024 D33 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96996 D34 -0.80524 -0.00000 0.00000 0.00000 0.00000 -0.80524 D35 1.24360 -0.00000 0.00000 0.00000 0.00000 1.24361 D36 1.19270 -0.00000 0.00000 0.00000 0.00000 1.19270 D37 -2.92576 -0.00000 0.00000 0.00000 0.00000 -2.92576 D38 -0.87691 -0.00000 0.00000 0.00000 0.00000 -0.87691 D39 1.17505 -0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 -0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 0.00000 0.00000 -3.01251 D42 -3.05806 -0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00000 0.00000 1.13937 D44 -0.96244 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14710 0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13955 -0.00000 0.00000 0.00000 0.00000 1.13956 D51 -1.99548 -0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 -0.00000 0.00000 -0.00000 -0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 -0.00000 -0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 -0.00000 -0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 -0.00000 -0.00000 -1.07202 D58 3.10918 0.00000 0.00000 -0.00000 -0.00000 3.10918 D59 1.01846 0.00000 0.00000 -0.00000 -0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 -0.00000 -0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 -0.00000 -0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 -0.00000 -0.00000 -1.02899 D63 1.94740 -0.00000 0.00000 0.00000 0.00000 1.94740 D64 -1.22154 -0.00000 0.00000 0.00000 0.00000 -1.22153 D65 -2.15747 -0.00000 0.00000 0.00000 0.00000 -2.15747 D66 0.95678 -0.00000 0.00000 0.00000 0.00000 0.95678 D67 -0.09107 -0.00000 0.00000 0.00000 0.00000 -0.09107 D68 3.02318 -0.00000 0.00000 0.00000 0.00000 3.02318 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D70 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D71 3.13705 -0.00000 0.00000 0.00000 0.00000 3.13705 D72 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D74 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D75 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D76 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13307 D87 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02416 -0.00000 0.00000 -0.00004 -0.00004 -3.02420 D90 0.11832 -0.00000 0.00000 -0.00004 -0.00004 0.11828 D91 0.12379 -0.00000 0.00000 -0.00004 -0.00004 0.12375 D92 -3.01691 -0.00000 0.00000 -0.00004 -0.00004 -3.01695 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D104 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.499684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756068 2.566262 2 9 0 -3.543384 -1.064383 1.751922 3 9 0 -7.013218 -1.084962 -1.384345 4 8 0 -0.862906 0.247604 -1.285231 5 7 0 -2.102858 2.038670 0.692629 6 7 0 1.537947 -1.033564 0.245863 7 7 0 -1.813318 2.731629 -0.432870 8 7 0 -3.461662 3.752069 0.709140 9 7 0 8.616641 1.011352 -1.643862 10 6 0 -1.550180 -0.226188 -0.152433 11 6 0 -0.892479 -1.580432 0.255439 12 6 0 -1.404836 0.801802 0.992782 13 6 0 -3.031914 -0.458061 -0.478802 14 6 0 -0.804410 -2.536404 -0.938011 15 6 0 0.471520 -1.408349 0.874417 16 6 0 -3.957969 -0.864476 0.476862 17 6 0 -3.518058 -0.274835 -1.772118 18 6 0 2.642583 -0.990291 1.071787 19 6 0 -5.295657 -1.082350 0.208407 20 6 0 -4.853719 -0.481095 -2.094470 21 6 0 -3.089144 2.662020 1.353783 22 6 0 2.397834 -1.348108 2.366195 23 6 0 -5.720263 -0.881225 -1.093541 24 6 0 3.937127 -0.570122 0.504538 25 6 0 -2.655604 3.746361 -0.377885 26 6 0 5.120665 -0.636207 1.247373 27 6 0 3.989591 -0.091567 -0.808292 28 6 0 6.324535 -0.230090 0.700034 29 6 0 5.189444 0.316190 -1.365552 30 6 0 6.364493 0.249928 -0.612532 31 6 0 7.610699 0.671262 -1.184022 32 1 0 -1.541916 -2.019589 1.017019 33 1 0 -0.345648 1.026699 1.126238 34 1 0 -1.811769 0.414557 1.925205 35 1 0 -0.142168 -2.124444 -1.698777 36 1 0 -1.790171 -2.697953 -1.378304 37 1 0 -0.409420 -3.502342 -0.615965 38 1 0 -1.040490 1.204226 -1.362701 39 1 0 -2.815918 0.030274 -2.537550 40 1 0 -5.977903 -1.396738 0.987570 41 1 0 -5.224075 -0.337076 -3.102017 42 1 0 -3.493207 2.294111 2.286063 43 1 0 3.083718 -1.388996 3.198408 44 1 0 -2.683376 4.505141 -1.146713 45 1 0 5.108745 -1.015500 2.262773 46 1 0 3.072992 -0.043845 -1.382723 47 1 0 7.237126 -0.285535 1.282065 48 1 0 5.221878 0.687720 -2.383278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416282 0.000000 3 F 8.729059 4.677215 0.000000 4 O 4.628549 4.258001 6.293799 0.000000 5 N 5.099221 3.581362 6.179202 2.942334 0.000000 6 N 2.557395 5.299914 8.705323 3.122456 4.784734 7 N 5.971796 4.709157 6.520018 2.792881 1.353061 8 N 7.173335 4.928720 6.355557 4.797116 2.186860 9 N 9.348712 12.794774 15.771950 9.517024 11.019175 10 C 3.870990 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087566 6.355929 2.390869 3.841100 12 C 3.691363 2.938083 6.376878 2.406277 1.451610 13 C 5.019703 2.367564 4.130835 2.419274 2.910165 14 C 3.908876 4.111516 6.391807 2.806186 5.027549 15 C 1.748212 4.124049 7.824825 3.030998 4.306089 16 C 5.219908 1.355589 3.584306 3.731101 3.451993 17 C 6.257887 3.611493 3.608715 2.749515 3.664706 18 C 2.536378 6.223685 9.963736 4.401859 5.642479 19 C 6.516370 2.335213 2.342410 4.863025 4.491014 20 C 7.393018 4.105110 2.352099 4.136721 4.656648 21 C 5.972017 3.775040 6.077465 4.213067 1.341063 22 C 1.717333 5.979625 10.134284 5.148945 5.875995 23 C 7.477734 3.587340 1.340824 4.990483 4.980142 24 C 3.983455 7.599889 11.123983 5.187703 6.581990 25 C 7.105379 5.335493 6.583574 4.034643 2.089913 26 C 4.708383 8.689284 12.424108 6.557311 7.722823 27 C 4.970609 8.015409 11.062571 4.887661 6.626357 28 C 6.081072 9.958832 13.526681 7.471865 8.727443 29 C 6.287751 9.374802 12.282856 6.053271 7.770502 30 C 6.763470 10.270545 13.466284 7.258638 8.752090 31 C 8.193881 11.663868 14.730357 8.484793 9.987233 32 H 2.772095 2.336317 6.047746 3.301753 4.109665 33 H 3.316593 3.871643 7.430924 2.586451 2.073617 34 H 3.412152 2.283808 6.344821 3.351883 2.059544 35 H 4.371211 4.959771 6.956345 2.513384 5.186005 36 H 4.780913 3.942160 5.466443 3.089464 5.179009 37 H 3.808034 4.623015 7.074199 3.836100 5.939946 38 H 5.232237 4.594773 6.396431 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869905 40 H 6.911909 2.573242 2.606734 5.833754 5.187002 41 H 8.350654 5.187911 2.590514 4.760500 5.457609 42 H 5.866594 3.401074 6.105777 4.884754 2.130107 43 H 2.453444 6.790889 11.092438 6.193328 6.702864 44 H 8.044879 6.337294 7.074832 4.632485 3.131079 45 H 4.439776 8.667335 12.658922 7.060055 7.987523 46 H 4.895008 7.392154 10.139801 3.947878 5.952594 47 H 6.782489 10.818815 14.519681 8.513856 9.642855 48 H 7.109291 9.848836 12.403139 6.198710 8.058413 6 7 8 9 10 6 N 0.000000 7 N 5.086092 0.000000 8 N 6.936353 2.250005 0.000000 9 N 7.606619 10.640014 12.606885 0.000000 10 C 3.216679 2.982712 4.496954 10.349886 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547735 2.433840 3.607640 10.364642 1.545770 13 C 4.662614 3.414851 4.395575 11.798533 1.534867 14 C 3.024355 5.387507 7.022747 10.091631 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503367 4.284754 4.648953 12.889416 2.569216 17 C 5.496462 3.706554 4.730304 12.203346 2.549174 18 C 1.379944 5.997644 7.738429 6.860809 4.434166 19 C 6.833880 5.204263 5.194794 14.190367 3.858991 20 C 6.829039 4.725098 5.264763 13.560275 3.840554 21 C 6.024516 2.196521 1.320054 12.195736 3.602615 22 C 2.309579 6.497140 7.943005 7.766671 4.815497 23 C 7.382332 5.362222 5.460619 14.471749 4.324852 24 C 2.457185 6.696858 8.571188 5.386514 5.537187 25 C 6.389257 1.319905 1.353287 11.668183 4.129641 26 C 3.741228 7.889592 9.654170 4.826546 6.828452 27 C 2.830045 6.464142 8.520405 4.829514 5.580084 28 C 4.874758 8.733837 10.565383 3.505536 7.920723 29 C 4.213303 7.466118 9.536836 3.508047 6.869379 30 C 5.067518 8.547966 10.514995 2.591444 7.942319 31 C 6.467559 9.675818 11.647859 1.157166 9.262360 32 H 3.324527 4.974928 6.090340 10.929921 2.141021 33 H 2.927059 2.737090 4.160667 9.380636 2.157689 34 H 4.017194 3.305957 3.916624 11.038395 2.189878 35 H 2.791851 5.289302 7.165927 9.303385 2.824369 36 H 4.060108 5.511329 6.982413 11.051299 2.769473 37 H 3.260345 6.392718 7.981138 10.143953 3.499912 38 H 3.774059 1.948027 4.079963 9.663149 1.941808 39 H 5.275915 3.568221 4.980938 11.509327 2.712315 40 H 7.561086 6.033642 5.737526 15.024116 4.719589 41 H 7.577488 5.307971 5.861068 13.982485 4.712732 42 H 6.367759 3.225841 2.147864 12.796023 4.009180 43 H 3.351606 7.358444 8.687289 7.734500 5.835518 44 H 7.101836 2.100456 2.148729 11.838247 4.965702 45 H 4.101080 8.320002 9.929519 5.628078 7.127238 46 H 2.447079 5.699255 7.841336 5.649219 4.787545 47 H 5.840711 9.693029 11.449652 3.485115 8.903822 48 H 4.842163 7.581269 9.713760 3.489397 7.188371 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901635 3.874054 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839549 4.480426 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427124 5.906565 4.279196 2.219739 19 C 4.431508 4.393605 2.446737 4.857966 5.814651 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618915 6.123392 5.429182 22 C 3.916048 4.579156 6.194220 4.752283 2.437154 23 C 5.061238 5.080181 2.790016 5.189356 6.518350 24 C 4.940433 5.536887 7.038967 5.331922 3.584672 25 C 5.646630 3.480457 4.222435 6.573719 6.157776 26 C 6.167122 6.686916 8.335224 6.594935 4.727563 27 C 5.213717 5.756893 7.038779 5.382982 4.116096 28 C 7.355704 7.803439 9.433173 7.669689 5.972980 29 C 6.573779 7.020120 8.305210 6.651794 5.500028 30 C 7.534404 7.952614 9.423991 7.698231 6.299844 31 C 8.913261 9.275526 10.725574 9.009091 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714433 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772056 3.757183 39 H 3.754301 3.879389 2.126868 3.632152 4.951606 40 H 5.141138 5.074106 3.422019 5.636641 6.450426 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928323 6.399856 5.605356 43 H 4.950541 5.459990 7.196490 5.791722 3.496410 44 H 6.496733 4.463947 5.020056 7.290913 7.000550 45 H 6.353207 6.880566 8.607979 6.893734 4.856514 46 H 4.557372 5.138977 6.185348 4.630860 3.704620 47 H 8.295854 8.714900 10.420345 8.640686 6.870249 48 H 7.035105 7.438019 8.547803 6.985694 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822988 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310491 6.802321 4.494540 4.988320 22 C 6.648287 7.298995 1.365074 7.994778 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800650 1.474503 9.251722 9.167428 25 C 4.866885 4.342548 7.253151 5.534443 5.064559 26 C 9.114132 9.158354 2.509402 10.477512 10.520471 27 C 8.087813 7.571482 2.481297 9.393144 8.944837 28 C 10.304472 10.148407 3.777946 11.661770 11.524999 29 C 9.405511 8.737001 3.759523 10.694419 10.101094 30 C 10.439440 9.964177 4.269390 11.764693 11.339260 31 C 11.787753 11.184373 5.703650 13.099162 12.550640 32 H 2.731917 3.837784 4.309580 3.952574 4.797537 33 H 4.128813 4.489837 3.605653 5.458304 5.741873 34 H 2.887871 4.129997 4.747965 4.162403 5.119906 35 H 4.569603 3.850074 4.088663 5.593010 5.005585 36 H 3.391552 3.002030 5.344939 4.173278 3.848724 37 H 4.554647 4.627864 4.298096 5.514640 5.573662 38 H 4.021841 2.914375 4.930280 5.079690 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669589 4.803012 7.064678 4.354994 5.361140 43 H 7.567516 8.338520 2.208185 8.902138 9.583410 44 H 5.752684 4.892442 7.967895 6.315094 5.520071 45 H 9.242164 9.552521 2.738803 10.605492 10.886774 46 H 7.318874 6.606582 2.665639 8.581636 7.970604 47 H 11.238936 11.180434 4.653034 12.603900 12.554989 48 H 9.739575 8.813995 4.626657 10.975815 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046461 8.836926 0.000000 24 C 7.780516 2.537805 9.793663 0.000000 25 C 2.088642 7.682502 5.596325 7.929363 0.000000 26 C 8.848196 3.028593 11.093495 1.398904 9.072967 27 C 7.897170 3.766955 9.746086 1.398316 7.685932 28 C 9.869601 4.409652 12.195001 2.419412 9.880130 29 C 9.024007 4.948627 10.978593 2.418901 8.618952 30 C 9.952679 5.211614 12.147107 2.795073 9.676893 31 C 11.175429 6.622376 13.421362 4.229350 10.747236 32 H 4.942143 4.218151 4.817563 5.690651 6.035912 33 H 3.202002 3.834566 6.119974 4.612864 3.872318 34 H 2.647508 4.585000 5.105703 6.003141 4.137294 35 H 6.396329 4.855750 5.746917 4.889904 6.521386 36 H 6.154749 5.777781 4.339033 6.393333 6.578677 37 H 7.004297 4.627600 5.941666 5.361521 7.592478 38 H 3.701544 5.678129 5.130480 5.604602 3.168739 39 H 4.705657 7.289024 3.369156 7.430908 4.301064 40 H 4.995253 8.488578 2.159433 9.961146 6.273245 41 H 5.779849 9.434884 2.139224 9.848308 5.540071 42 H 1.080634 6.926511 5.144343 8.160118 3.147575 43 H 7.610361 1.079206 9.807586 2.942073 8.491265 44 H 3.132766 8.509979 6.183725 8.503880 1.080562 45 H 9.030825 2.733196 11.338002 2.159268 9.483328 46 H 7.265128 4.026329 8.837770 2.141366 6.942059 47 H 10.738950 5.071799 13.186822 3.402283 10.811000 48 H 9.323978 5.888745 11.129037 3.401798 8.685137 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714938 4.877215 6.800920 6.111554 6.975148 34 H 7.044303 6.433036 8.253245 7.736650 8.562621 35 H 6.212251 4.690094 7.152700 5.873144 7.011006 36 H 7.674936 6.365832 8.732599 7.602647 8.704882 37 H 6.501430 5.569710 7.601686 6.818382 7.743735 38 H 6.939706 5.223808 7.781756 6.292908 7.503814 39 H 8.818118 7.022830 9.700393 8.095749 9.382638 40 H 11.127629 10.211735 12.360976 11.540405 12.554146 41 H 11.225877 9.498057 12.158841 10.577497 11.867477 42 H 9.157753 8.441490 10.260367 9.624702 10.476392 43 H 2.919312 4.307850 4.252979 5.307680 5.288933 44 H 9.647184 8.110039 10.342888 8.920565 10.012798 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292594 3.274577 0.000000 34 H 9.925528 2.612028 1.778364 0.000000 35 H 8.257596 3.057096 4.236959 4.729413 0.000000 36 H 9.988279 2.501875 4.715126 4.538872 1.774128 37 H 9.058916 2.479464 4.852994 4.875061 1.772712 38 H 8.669433 4.038252 2.590201 3.468253 3.464098 39 H 10.533625 4.296508 4.529729 4.590444 3.534868 40 H 13.915551 4.479597 6.133072 4.638601 6.465433 41 H 13.016408 5.775430 6.598263 6.122233 5.566826 42 H 11.746143 4.901634 3.585896 2.547583 6.828766 43 H 6.629021 5.152921 4.678677 5.370255 5.910130 44 H 10.984899 6.968268 4.767686 5.189341 7.121370 45 H 4.580975 6.840423 5.934029 7.074782 6.670512 46 H 4.598004 5.564144 4.373563 5.917214 3.842660 47 H 2.671442 8.952584 7.697058 9.098695 8.168291 48 H 2.673004 8.039928 6.590065 8.252869 6.095063 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136755 4.686481 2.431168 0.000000 40 H 4.982732 6.165460 6.055314 4.945804 0.000000 41 H 4.509614 6.275370 4.785730 2.500557 4.291370 42 H 6.422509 7.178466 4.529586 5.371305 4.634885 43 H 6.812815 5.587278 6.673650 8.349925 9.327424 44 H 7.261956 8.341004 3.693476 4.687902 7.088106 45 H 7.980172 6.702362 7.475583 9.324003 11.166255 46 H 5.540277 4.967525 4.298700 6.001532 9.453429 47 H 9.715422 8.509995 8.816638 10.758852 13.264934 48 H 7.851216 7.238199 6.365973 8.066115 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479566 7.592997 0.000000 44 H 5.807360 4.162743 9.320960 0.000000 45 H 11.662264 9.216705 2.261780 10.139981 0.000000 46 H 8.478401 7.876611 4.774547 7.340623 4.286961 47 H 13.210009 11.081635 4.705401 11.281218 2.454514 48 H 10.520681 10.016783 6.327692 8.865373 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8425656332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3151 2915. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000230 -0.000001358 -0.000000916 2 9 0.000000202 -0.000001141 -0.000000306 3 9 -0.000000073 0.000000385 -0.000000005 4 8 -0.000000039 0.000000585 0.000000166 5 7 0.000000068 -0.000000547 0.000001322 6 7 0.000000394 0.000000053 -0.000000589 7 7 -0.000000238 0.000000160 0.000001637 8 7 0.000000015 -0.000000551 0.000002227 9 7 -0.000000087 0.000001333 -0.000000107 10 6 0.000000017 -0.000000035 0.000000170 11 6 0.000000072 -0.000000163 -0.000000803 12 6 0.000000041 -0.000000624 0.000000614 13 6 0.000000013 0.000000086 0.000000033 14 6 0.000000022 0.000000436 -0.000001277 15 6 0.000000043 -0.000000561 -0.000000602 16 6 0.000000023 -0.000000522 0.000000073 17 6 -0.000000203 0.000000795 0.000000040 18 6 0.000000265 -0.000000528 -0.000000640 19 6 0.000000010 -0.000000384 -0.000000225 20 6 -0.000000208 0.000000879 0.000000188 21 6 -0.000000118 -0.000000863 0.000001687 22 6 0.000000261 -0.000001064 -0.000001138 23 6 0.000000071 0.000000318 0.000000109 24 6 -0.000000010 -0.000000099 -0.000000574 25 6 -0.000000314 0.000000092 0.000002434 26 6 -0.000000059 -0.000000418 -0.000000780 27 6 -0.000000081 0.000000577 -0.000000174 28 6 -0.000000002 -0.000000191 -0.000000369 29 6 -0.000000375 0.000000995 -0.000000240 30 6 0.000000057 0.000000671 -0.000000352 31 6 -0.000000146 0.000001036 -0.000000208 32 1 0.000000167 -0.000000628 -0.000000912 33 1 0.000000030 -0.000000634 0.000000628 34 1 0.000000104 -0.000001169 0.000000446 35 1 -0.000000007 0.000000936 -0.000001114 36 1 -0.000000012 0.000000654 -0.000001285 37 1 0.000000124 0.000000299 -0.000001814 38 1 -0.000000183 0.000000771 0.000000782 39 1 -0.000000180 0.000001235 0.000000277 40 1 0.000000178 -0.000000843 -0.000000239 41 1 -0.000000219 0.000001422 0.000000273 42 1 0.000000038 -0.000001425 0.000001635 43 1 0.000000280 -0.000001584 -0.000000980 44 1 -0.000000320 0.000000461 0.000002726 45 1 0.000000258 -0.000001009 -0.000000935 46 1 -0.000000048 0.000000949 -0.000000202 47 1 0.000000160 -0.000000385 -0.000000667 48 1 -0.000000221 0.000001599 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002726 RMS 0.000000744 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 0.000000061 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= 4.09D-12 DEPred=-9.50D-12 R=-4.31D-01 Trust test=-4.31D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.54596687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60771 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11085 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 -0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12469 A51 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 -0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A59 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 -0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D3 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 0.00000 0.00000 -0.00001 -0.00001 3.13133 D5 -2.80331 -0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 0.00000 0.00000 0.00000 0.00000 1.39997 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 -0.98771 D11 1.09961 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0.00000 -0.00000 -0.00000 -0.00331 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.436475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756037 2.566274 2 9 0 -3.543382 -1.064392 1.751922 3 9 0 -7.013215 -1.084988 -1.384347 4 8 0 -0.862907 0.247604 -1.285230 5 7 0 -2.102867 2.038676 0.692619 6 7 0 1.537949 -1.033557 0.245867 7 7 0 -1.813326 2.731628 -0.432884 8 7 0 -3.461666 3.752079 0.709122 9 7 0 8.616649 1.011334 -1.643864 10 6 0 -1.550182 -0.226186 -0.152431 11 6 0 -0.892477 -1.580425 0.255447 12 6 0 -1.404845 0.801809 0.992780 13 6 0 -3.031915 -0.458066 -0.478802 14 6 0 -0.804406 -2.536402 -0.937998 15 6 0 0.471521 -1.408336 0.874425 16 6 0 -3.957968 -0.864487 0.476862 17 6 0 -3.518059 -0.274841 -1.772118 18 6 0 2.642584 -0.990279 1.071792 19 6 0 -5.295654 -1.082368 0.208406 20 6 0 -4.853719 -0.481109 -2.094470 21 6 0 -3.089151 2.662032 1.353770 22 6 0 2.397835 -1.348081 2.366204 23 6 0 -5.720261 -0.881244 -1.093541 24 6 0 3.937129 -0.570118 0.504539 25 6 0 -2.655609 3.746363 -0.377904 26 6 0 5.120678 -0.636271 1.247352 27 6 0 3.989583 -0.091505 -0.808269 28 6 0 6.324549 -0.230160 0.700012 29 6 0 5.189437 0.316248 -1.365530 30 6 0 6.364498 0.249920 -0.612532 31 6 0 7.610705 0.671248 -1.184024 32 1 0 -1.541913 -2.019581 1.017029 33 1 0 -0.345659 1.026709 1.126241 34 1 0 -1.811783 0.414567 1.925203 35 1 0 -0.142165 -2.124445 -1.698767 36 1 0 -1.790167 -2.697955 -1.378291 37 1 0 -0.409414 -3.502338 -0.615948 38 1 0 -1.040493 1.204225 -1.362704 39 1 0 -2.815921 0.030271 -2.537550 40 1 0 -5.977899 -1.396760 0.987569 41 1 0 -5.224076 -0.337091 -3.102017 42 1 0 -3.493215 2.294131 2.286053 43 1 0 3.083718 -1.388957 3.198417 44 1 0 -2.683380 4.505139 -1.146736 45 1 0 5.108765 -1.015617 2.262731 46 1 0 3.072977 -0.043734 -1.382683 47 1 0 7.237149 -0.285658 1.282023 48 1 0 5.221864 0.687825 -2.383238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729058 4.677216 0.000000 4 O 4.628545 4.258001 6.293800 0.000000 5 N 5.099216 3.581373 6.179205 2.942333 0.000000 6 N 2.557396 5.299913 8.705323 3.122457 4.784741 7 N 5.971789 4.709166 6.520022 2.792878 1.353061 8 N 7.173330 4.928742 6.355575 4.797117 2.186860 9 N 9.348711 12.794778 15.771955 9.517031 11.019193 10 C 3.870987 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355927 2.390868 3.841101 12 C 3.691358 2.938085 6.376877 2.406278 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910168 14 C 3.908880 4.111505 6.391802 2.806186 5.027549 15 C 1.748212 4.124045 7.824825 3.030997 4.306091 16 C 5.219905 1.355589 3.584306 3.731102 3.452000 17 C 6.257887 3.611494 3.608715 2.749517 3.664704 18 C 2.536378 6.223685 9.963737 4.401860 5.642486 19 C 6.516367 2.335213 2.342410 4.863026 4.491020 20 C 7.393018 4.105111 2.352099 4.136723 4.656647 21 C 5.972013 3.775061 6.077477 4.213068 1.341063 22 C 1.717333 5.979622 10.134284 5.148943 5.875996 23 C 7.477732 3.587340 1.340824 4.990485 4.980145 24 C 3.983454 7.599890 11.123984 5.187706 6.582001 25 C 7.105372 5.335509 6.583586 4.034642 2.089913 26 C 4.708382 8.689293 12.424111 6.557323 7.722866 27 C 4.970608 8.015401 11.062570 4.887652 6.626333 28 C 6.081070 9.958841 13.526686 7.471878 8.727486 29 C 6.287750 9.374796 12.282856 6.053266 7.770485 30 C 6.763468 10.270547 13.466287 7.258643 8.752104 31 C 8.193879 11.663871 14.730361 8.484799 9.987248 32 H 2.772095 2.336308 6.047745 3.301753 4.109666 33 H 3.316583 3.871642 7.430924 2.586454 2.073617 34 H 3.412152 2.283808 6.344815 3.351883 2.059544 35 H 4.371214 4.959763 6.956340 2.513383 5.186005 36 H 4.780916 3.942147 5.466437 3.089465 5.179008 37 H 3.808040 4.623002 7.074193 3.836100 5.939947 38 H 5.232231 4.594777 6.396434 0.976045 2.459532 39 H 6.472758 4.486319 4.493435 2.330194 3.869900 40 H 6.911904 2.573242 2.606735 5.833754 5.187011 41 H 8.350655 5.187911 2.590514 4.760502 5.457607 42 H 5.866592 3.401101 6.105791 4.884757 2.130107 43 H 2.453445 6.790887 11.092438 6.193324 6.702861 44 H 8.044871 6.337310 7.074847 4.632484 3.131080 45 H 4.439775 8.667350 12.658925 7.060072 7.987590 46 H 4.895006 7.392138 10.139797 3.947854 5.952534 47 H 6.782488 10.818830 14.519688 8.513874 9.642915 48 H 7.109289 9.848825 12.403137 6.198698 8.058373 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.936358 2.250005 0.000000 9 N 7.606619 10.640031 12.606899 0.000000 10 C 3.216683 2.982711 4.496958 10.349893 0.000000 11 C 2.491210 4.462686 5.936510 10.037334 1.559777 12 C 3.547744 2.433841 3.607640 10.364658 1.545770 13 C 4.662616 3.414852 4.395585 11.798540 1.534867 14 C 3.024353 5.387505 7.022751 10.091628 2.551548 15 C 1.293373 4.906006 6.490545 8.862262 2.557186 16 C 5.503367 4.284761 4.648972 12.889421 2.569216 17 C 5.496465 3.706551 4.730309 12.203353 2.549174 18 C 1.379943 5.997649 7.738434 6.860808 4.434169 19 C 6.833880 5.204270 5.194816 14.190372 3.858991 20 C 6.829041 4.725096 5.264772 13.560282 3.840554 21 C 6.024523 2.196521 1.320054 12.195752 3.602619 22 C 2.309579 6.497138 7.943003 7.766668 4.815497 23 C 7.382332 5.362225 5.460635 14.471755 4.324852 24 C 2.457184 6.696868 8.571197 5.386514 5.537192 25 C 6.389261 1.319905 1.353287 11.668198 4.129643 26 C 3.741223 7.889636 9.654218 4.826546 6.828465 27 C 2.830049 6.464113 8.520371 4.829514 5.580078 28 C 4.874755 8.733880 10.565429 3.505536 7.920737 29 C 4.213305 7.466096 9.536807 3.508047 6.869375 30 C 5.067518 8.547980 10.515007 2.591444 7.942325 31 C 6.467559 9.675833 11.647872 1.157166 9.262367 32 H 3.324527 4.974927 6.090346 10.929921 2.141021 33 H 2.927069 2.737092 4.160665 9.380654 2.157690 34 H 4.017205 3.305957 3.916625 11.038413 2.189877 35 H 2.791848 5.289299 7.165929 9.303383 2.824368 36 H 4.060107 5.511326 6.982417 11.051297 2.769471 37 H 3.260341 6.392716 7.981142 10.143946 3.499911 38 H 3.774061 1.948024 4.079963 9.663160 1.941808 39 H 5.275919 3.568213 4.980936 11.509336 2.712316 40 H 7.561085 6.033651 5.737552 15.024120 4.719588 41 H 7.577491 5.307967 5.861073 13.982493 4.712733 42 H 6.367768 3.225841 2.147864 12.796039 4.009186 43 H 3.351605 7.358438 8.687283 7.734495 5.835516 44 H 7.101839 2.100456 2.148729 11.838262 4.965703 45 H 4.101071 8.320068 9.929597 5.628079 7.127257 46 H 2.447088 5.699185 7.841262 5.649220 4.787527 47 H 5.840706 9.693091 11.449723 3.485115 8.903841 48 H 4.842168 7.581221 9.713703 3.489398 7.188361 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080931 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155761 3.092112 1.391419 3.839542 4.480424 17 C 3.565003 3.642734 1.393762 3.629645 4.919934 18 C 3.675779 4.427133 5.906567 4.279194 2.219739 19 C 4.431505 4.393605 2.446737 4.857959 5.814649 20 C 4.735192 4.803304 2.435136 4.686000 6.167031 21 C 4.902053 2.535277 3.618923 6.123395 5.429185 22 C 3.916048 4.579159 6.194220 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189351 6.518350 24 C 4.940432 5.536899 7.038970 5.331918 3.584671 25 C 5.646631 3.480457 4.222441 6.573720 6.157775 26 C 6.167117 6.686952 8.335234 6.594913 4.727559 27 C 5.213721 5.756878 7.038775 5.383000 4.116098 28 C 7.355700 7.803474 9.433184 7.669670 5.972977 29 C 6.573783 7.020111 8.305208 6.651809 5.500029 30 C 7.534404 7.952628 9.423996 7.698228 6.299844 31 C 8.913261 9.275541 10.725579 9.009087 7.715558 32 H 1.092992 2.824821 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759203 1.088562 2.833628 4.233314 3.104930 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244856 2.714429 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717002 38 H 3.224066 2.417229 2.740484 3.772056 3.757181 39 H 3.754305 3.879387 2.126869 3.632157 4.951610 40 H 5.141133 5.074106 3.422018 5.636631 6.450422 41 H 5.619714 5.714104 3.420740 5.390123 7.028476 42 H 5.089143 2.874172 3.928334 6.399863 5.605362 43 H 4.950541 5.459989 7.196489 5.791725 3.496410 44 H 6.496733 4.463948 5.020061 7.290913 7.000548 45 H 6.353196 6.880619 8.607992 6.893696 4.856506 46 H 4.557381 5.138935 6.185335 4.630901 3.704626 47 H 8.295848 8.714947 10.420360 8.640657 6.870245 48 H 7.035112 7.437995 8.547796 6.985721 6.129602 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822990 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736328 4.310494 6.802329 4.494557 4.988326 22 C 6.648286 7.298996 1.365074 7.994777 8.557703 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900632 7.800653 1.474503 9.251723 9.167431 25 C 4.866898 4.342549 7.253155 5.534459 5.064564 26 C 9.114140 9.158362 2.509400 10.477518 10.520477 27 C 8.087808 7.571480 2.481296 9.393139 8.944837 28 C 10.304481 10.148416 3.777945 11.661777 11.525007 29 C 9.405507 8.737001 3.759523 10.694416 10.101095 30 C 10.439444 9.964183 4.269389 11.764696 11.339265 31 C 11.787758 11.184379 5.703649 13.099166 12.550646 32 H 2.731912 3.837787 4.309580 3.952570 4.797539 33 H 4.128813 4.489838 3.605663 5.458304 5.741873 34 H 2.887868 4.129993 4.747978 4.162399 5.119901 35 H 4.569596 3.850075 4.088661 5.593003 5.005585 36 H 3.391543 3.002031 5.344937 4.173268 3.848724 37 H 4.554639 4.627866 4.298092 5.514631 5.573662 38 H 4.021844 2.914376 4.930282 5.079693 4.232791 39 H 3.345377 1.082579 6.623002 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406048 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669609 4.803018 7.064688 4.355014 5.361148 43 H 7.567514 8.338521 2.208184 8.902136 9.583410 44 H 5.752697 4.892444 7.967897 6.315110 5.520076 45 H 9.242176 9.552531 2.738800 10.605500 10.886781 46 H 7.318861 6.606574 2.665640 8.581626 7.970599 47 H 11.238949 11.180447 4.653032 12.603910 12.554999 48 H 9.739567 8.813992 4.626657 10.975809 10.147274 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046472 8.836926 0.000000 24 C 7.780527 2.537804 9.793664 0.000000 25 C 2.088642 7.682499 5.596336 7.929371 0.000000 26 C 8.848243 3.028593 11.093500 1.398904 9.073014 27 C 7.897142 3.766952 9.746084 1.398316 7.685898 28 C 9.869646 4.409652 12.195007 2.419412 9.880176 29 C 9.023985 4.948623 10.978592 2.418900 8.618924 30 C 9.952693 5.211611 12.147111 2.795072 9.676905 31 C 11.175443 6.622373 13.421367 4.229350 10.747250 32 H 4.942149 4.218151 4.817563 5.690649 6.035914 33 H 3.201999 3.834566 6.119973 4.612878 3.872317 34 H 2.647508 4.585008 5.105697 6.003156 4.137295 35 H 6.396332 4.855751 5.746913 4.889900 6.521385 36 H 6.154752 5.777782 4.339027 6.393330 6.578678 37 H 7.004301 4.627601 5.941660 5.361515 7.592478 38 H 3.701544 5.678127 5.130483 5.604607 3.168737 39 H 4.705655 7.289026 3.369156 7.430913 4.301059 40 H 4.995274 8.488575 2.159434 9.961146 6.273264 41 H 5.779851 9.434885 2.139224 9.848311 5.540073 42 H 1.080634 6.926514 5.144356 8.160130 3.147575 43 H 7.610357 1.079206 9.807585 2.942071 8.491258 44 H 3.132766 8.509975 6.183737 8.503887 1.080562 45 H 9.030899 2.733200 11.338008 2.159268 9.483402 46 H 7.265064 4.026325 8.837763 2.141366 6.941982 47 H 10.739017 5.071799 13.186830 3.402283 10.811069 48 H 9.323931 5.888740 11.129034 3.401798 8.685080 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783200 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717719 3.719611 2.452820 2.453876 1.434278 32 H 6.808576 6.135686 8.073645 7.512906 8.385549 33 H 5.714981 4.877198 6.800960 6.111544 6.975165 34 H 7.044342 6.433027 8.253282 7.736645 8.562638 35 H 6.212228 4.690114 7.152680 5.873160 7.011003 36 H 7.674915 6.365848 8.732581 7.602661 8.704879 37 H 6.501395 5.569735 7.601655 6.818402 7.743729 38 H 6.939730 5.223790 7.781780 6.292897 7.503822 39 H 8.818126 7.022829 9.700403 8.095750 9.382645 40 H 11.127633 10.211729 12.360981 11.540401 12.554148 41 H 11.225883 9.498058 12.158848 10.577499 11.867483 42 H 9.157800 8.441466 10.260412 9.624683 10.476406 43 H 2.919315 4.307842 4.252979 5.307673 5.288929 44 H 9.647231 8.110002 10.342935 8.920534 10.012809 45 H 1.083993 3.396703 2.130063 3.865831 3.383133 46 H 3.385449 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292612 3.274573 0.000000 34 H 9.925546 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236962 4.729415 0.000000 36 H 9.988277 2.501875 4.715126 4.538869 1.774128 37 H 9.058910 2.479463 4.852995 4.875063 1.772712 38 H 8.669442 4.038252 2.590204 3.468253 3.464098 39 H 10.533633 4.296513 4.529729 4.590440 3.534873 40 H 13.915553 4.479592 6.133071 4.638597 6.465424 41 H 13.016415 5.775434 6.598263 6.122228 5.566827 42 H 11.746158 4.901643 3.585893 2.547584 6.828772 43 H 6.629016 5.152921 4.678672 5.370261 5.910132 44 H 10.984912 6.968270 4.767687 5.189342 7.121369 45 H 4.580976 6.840411 5.934091 7.074838 6.670474 46 H 4.598004 5.564153 4.373513 5.917181 3.842707 47 H 2.671442 8.952577 7.697113 9.098745 8.168262 48 H 2.673004 8.039934 6.590038 8.252850 6.095094 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136761 4.686487 2.431167 0.000000 40 H 4.982720 6.165448 6.055318 4.945805 0.000000 41 H 4.509616 6.275373 4.785731 2.500558 4.291371 42 H 6.422516 7.178474 4.529588 5.371306 4.634910 43 H 6.812818 5.587283 6.673645 8.349926 9.327422 44 H 7.261957 8.341004 3.693474 4.687897 7.088126 45 H 7.980136 6.702303 7.475618 9.324013 11.166262 46 H 5.540314 4.967582 4.298655 6.001526 9.453418 47 H 9.715394 8.509950 8.816671 10.758864 13.264943 48 H 7.851243 7.238237 6.365947 8.066113 11.880342 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479567 7.592996 0.000000 44 H 5.807362 4.162743 9.320951 0.000000 45 H 11.662269 9.216780 2.261793 10.140055 0.000000 46 H 8.478399 7.876554 4.774539 7.340542 4.286961 47 H 13.210018 11.081700 4.705403 11.281289 2.454515 48 H 10.520682 10.016741 6.327683 8.865309 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420892922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1623 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000400 -0.000001391 -0.000000926 2 9 0.000000166 -0.000001141 -0.000000163 3 9 0.000000014 0.000000413 0.000000044 4 8 -0.000000227 0.000000715 0.000000411 5 7 -0.000000105 -0.000000503 0.000001288 6 7 -0.000000269 -0.000000194 -0.000000718 7 7 -0.000000084 0.000000139 0.000001673 8 7 -0.000000240 -0.000000699 0.000002484 9 7 -0.000000326 0.000001293 -0.000000033 10 6 -0.000000015 0.000000059 -0.000000178 11 6 0.000000105 -0.000000249 -0.000000688 12 6 0.000000027 -0.000000641 0.000000589 13 6 -0.000000013 0.000000131 0.000000094 14 6 0.000000081 0.000000511 -0.000001238 15 6 0.000000218 -0.000000326 -0.000000986 16 6 0.000000102 -0.000000392 -0.000000341 17 6 -0.000000063 0.000000760 0.000000314 18 6 -0.000000010 -0.000000368 -0.000000721 19 6 0.000000141 -0.000000383 -0.000000032 20 6 -0.000000052 0.000000896 0.000000170 21 6 -0.000000092 -0.000000745 0.000001866 22 6 0.000000225 -0.000001310 -0.000000631 23 6 -0.000000248 0.000000265 -0.000000090 24 6 0.000000126 -0.000000086 -0.000000554 25 6 -0.000000158 0.000000073 0.000002194 26 6 0.000000241 -0.000000467 -0.000000624 27 6 -0.000000057 0.000000659 -0.000000382 28 6 0.000000157 0.000000026 -0.000000725 29 6 0.000000048 0.000001004 -0.000000198 30 6 -0.000000205 0.000000606 -0.000000243 31 6 0.000000064 0.000001037 -0.000000217 32 1 0.000000183 -0.000000662 -0.000000934 33 1 0.000000072 -0.000000646 0.000000642 34 1 0.000000155 -0.000001110 0.000000397 35 1 -0.000000051 0.000000877 -0.000001080 36 1 0.000000066 0.000000649 -0.000001267 37 1 0.000000131 0.000000312 -0.000001834 38 1 -0.000000178 0.000000563 0.000000794 39 1 -0.000000224 0.000001234 0.000000292 40 1 0.000000100 -0.000000841 -0.000000244 41 1 -0.000000236 0.000001416 0.000000286 42 1 0.000000119 -0.000001473 0.000001497 43 1 0.000000330 -0.000001613 -0.000000912 44 1 -0.000000303 0.000000489 0.000002698 45 1 0.000000204 -0.000000948 -0.000000881 46 1 -0.000000183 0.000000850 -0.000000239 47 1 0.000000075 -0.000000299 -0.000000690 48 1 -0.000000211 0.000001511 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002698 RMS 0.000000743 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 0.000000065 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= 2.14D-11 DEPred=-2.44D-11 R=-8.77D-01 Trust test=-8.77D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.02949129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60771 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.470937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741703 -1.756071 2.566262 2 9 0 -3.543386 -1.064378 1.751924 3 9 0 -7.013219 -1.084959 -1.384345 4 8 0 -0.862905 0.247602 -1.285231 5 7 0 -2.102856 2.038669 0.692628 6 7 0 1.537947 -1.033564 0.245863 7 7 0 -1.813316 2.731629 -0.432871 8 7 0 -3.461662 3.752067 0.709138 9 7 0 8.616640 1.011357 -1.643862 10 6 0 -1.550180 -0.226189 -0.152433 11 6 0 -0.892480 -1.580433 0.255439 12 6 0 -1.404834 0.801801 0.992782 13 6 0 -3.031914 -0.458061 -0.478802 14 6 0 -0.804411 -2.536405 -0.938010 15 6 0 0.471519 -1.408351 0.874417 16 6 0 -3.957970 -0.864473 0.476863 17 6 0 -3.518057 -0.274836 -1.772118 18 6 0 2.642582 -0.990292 1.071788 19 6 0 -5.295657 -1.082346 0.208407 20 6 0 -4.853718 -0.481096 -2.094470 21 6 0 -3.089143 2.662018 1.353781 22 6 0 2.397835 -1.348111 2.366195 23 6 0 -5.720263 -0.881223 -1.093540 24 6 0 3.937127 -0.570122 0.504538 25 6 0 -2.655604 3.746360 -0.377886 26 6 0 5.120665 -0.636208 1.247373 27 6 0 3.989590 -0.091565 -0.808291 28 6 0 6.324534 -0.230091 0.700033 29 6 0 5.189442 0.316193 -1.365551 30 6 0 6.364492 0.249930 -0.612531 31 6 0 7.610698 0.671265 -1.184022 32 1 0 -1.541917 -2.019589 1.017019 33 1 0 -0.345646 1.026699 1.126236 34 1 0 -1.811766 0.414557 1.925206 35 1 0 -0.142168 -2.124446 -1.698777 36 1 0 -1.790172 -2.697955 -1.378303 37 1 0 -0.409420 -3.502343 -0.615964 38 1 0 -1.040490 1.204224 -1.362702 39 1 0 -2.815917 0.030271 -2.537550 40 1 0 -5.977904 -1.396731 0.987571 41 1 0 -5.224074 -0.337078 -3.102017 42 1 0 -3.493207 2.294109 2.286061 43 1 0 3.083718 -1.389000 3.198407 44 1 0 -2.683376 4.505139 -1.146714 45 1 0 5.108746 -1.015503 2.262772 46 1 0 3.072991 -0.043843 -1.382721 47 1 0 7.237126 -0.285536 1.282064 48 1 0 5.221876 0.687725 -2.383276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416284 0.000000 3 F 8.729060 4.677215 0.000000 4 O 4.628550 4.258001 6.293798 0.000000 5 N 5.099223 3.581359 6.179201 2.942334 0.000000 6 N 2.557396 5.299915 8.705323 3.122455 4.784732 7 N 5.971798 4.709154 6.520017 2.792881 1.353061 8 N 7.173337 4.928714 6.355552 4.797115 2.186860 9 N 9.348713 12.794774 15.771948 9.517022 11.019172 10 C 3.870990 2.881320 5.665676 1.407145 2.479750 11 C 2.835719 3.087569 6.355929 2.390869 3.841100 12 C 3.691364 2.938082 6.376878 2.406276 1.451610 13 C 5.019704 2.367564 4.130835 2.419274 2.910164 14 C 3.908876 4.111519 6.391807 2.806186 5.027549 15 C 1.748212 4.124051 7.824825 3.030999 4.306089 16 C 5.219910 1.355589 3.584306 3.731101 3.451991 17 C 6.257887 3.611493 3.608715 2.749514 3.664706 18 C 2.536378 6.223686 9.963736 4.401859 5.642478 19 C 6.516371 2.335213 2.342410 4.863025 4.491012 20 C 7.393018 4.105110 2.352099 4.136720 4.656649 21 C 5.972018 3.775034 6.077461 4.213066 1.341063 22 C 1.717333 5.979626 10.134284 5.148946 5.875995 23 C 7.477735 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599890 11.123983 5.187702 6.581988 25 C 7.105381 5.335489 6.583571 4.034643 2.089913 26 C 4.708383 8.689285 12.424107 6.557310 7.722821 27 C 4.970609 8.015409 11.062570 4.887659 6.626353 28 C 6.081072 9.958833 13.526680 7.471864 8.727441 29 C 6.287751 9.374802 12.282854 6.053269 7.770498 30 C 6.763470 10.270545 13.466283 7.258637 8.752086 31 C 8.193881 11.663868 14.730356 8.484792 9.987229 32 H 2.772095 2.336320 6.047746 3.301753 4.109665 33 H 3.316596 3.871644 7.430924 2.586450 2.073617 34 H 3.412152 2.283808 6.344823 3.351883 2.059544 35 H 4.371211 4.959774 6.956345 2.513383 5.186005 36 H 4.780913 3.942163 5.466444 3.089465 5.179009 37 H 3.808032 4.623019 7.074200 3.836100 5.939946 38 H 5.232238 4.594773 6.396430 0.976045 2.459533 39 H 6.472756 4.486319 4.493435 2.330191 3.869906 40 H 6.911911 2.573242 2.606734 5.833753 5.187000 41 H 8.350654 5.187911 2.590514 4.760499 5.457610 42 H 5.866594 3.401066 6.105772 4.884752 2.130107 43 H 2.453444 6.790891 11.092438 6.193329 6.702865 44 H 8.044881 6.337290 7.074829 4.632485 3.131079 45 H 4.439776 8.667337 12.658922 7.060055 7.987523 46 H 4.895007 7.392153 10.139800 3.947876 5.952590 47 H 6.782489 10.818816 14.519680 8.513856 9.642853 48 H 7.109291 9.848835 12.403137 6.198708 8.058408 6 7 8 9 10 6 N 0.000000 7 N 5.086091 0.000000 8 N 6.936352 2.250005 0.000000 9 N 7.606619 10.640010 12.606882 0.000000 10 C 3.216678 2.982712 4.496953 10.349884 0.000000 11 C 2.491210 4.462688 5.936505 10.037334 1.559778 12 C 3.547733 2.433840 3.607639 10.364638 1.545770 13 C 4.662614 3.414851 4.395572 11.798532 1.534867 14 C 3.024355 5.387507 7.022746 10.091632 2.551549 15 C 1.293372 4.906007 6.490542 8.862263 2.557185 16 C 5.503367 4.284753 4.648948 12.889415 2.569217 17 C 5.496461 3.706555 4.730302 12.203344 2.549173 18 C 1.379944 5.997643 7.738429 6.860810 4.434166 19 C 6.833880 5.204262 5.194787 14.190366 3.858991 20 C 6.829038 4.725098 5.264760 13.560273 3.840553 21 C 6.024514 2.196521 1.320053 12.195733 3.602614 22 C 2.309579 6.497141 7.943006 7.766671 4.815497 23 C 7.382331 5.362221 5.460614 14.471748 4.324852 24 C 2.457185 6.696857 8.571187 5.386515 5.537186 25 C 6.389257 1.319905 1.353287 11.668179 4.129640 26 C 3.741228 7.889591 9.654170 4.826546 6.828451 27 C 2.830045 6.464138 8.520402 4.829514 5.580082 28 C 4.874758 8.733835 10.565382 3.505536 7.920722 29 C 4.213303 7.466113 9.536832 3.508047 6.869377 30 C 5.067518 8.547962 10.514993 2.591444 7.942318 31 C 6.467560 9.675814 11.647856 1.157166 9.262358 32 H 3.324528 4.974928 6.090339 10.929922 2.141021 33 H 2.927057 2.737089 4.160668 9.380632 2.157689 34 H 4.017191 3.305957 3.916624 11.038391 2.189878 35 H 2.791851 5.289302 7.165926 9.303386 2.824369 36 H 4.060109 5.511330 6.982411 11.051300 2.769473 37 H 3.260345 6.392719 7.981136 10.143955 3.499912 38 H 3.774058 1.948028 4.079963 9.663146 1.941808 39 H 5.275914 3.568223 4.980937 11.509325 2.712314 40 H 7.561087 6.033640 5.737518 15.024115 4.719589 41 H 7.577487 5.307972 5.861066 13.982483 4.712732 42 H 6.367757 3.225841 2.147864 12.796020 4.009178 43 H 3.351606 7.358445 8.687291 7.734501 5.835518 44 H 7.101836 2.100456 2.148729 11.838244 4.965702 45 H 4.101080 8.320002 9.929521 5.628078 7.127238 46 H 2.447079 5.699250 7.841332 5.649220 4.787543 47 H 5.840711 9.693027 11.449652 3.485115 8.903822 48 H 4.842163 7.581263 9.713756 3.489397 7.188368 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080934 0.000000 15 C 1.507727 2.901634 3.874054 2.487046 0.000000 16 C 3.155766 3.092111 1.391419 3.839552 4.480427 17 C 3.565000 3.642737 1.393762 3.629642 4.919931 18 C 3.675779 4.427123 5.906565 4.279196 2.219739 19 C 4.431509 4.393605 2.446737 4.857968 5.814652 20 C 4.735190 4.803307 2.435136 4.685999 6.167029 21 C 4.902048 2.535276 3.618912 6.123390 5.429181 22 C 3.916048 4.579156 6.194220 4.752283 2.437154 23 C 5.061238 5.080182 2.790017 5.189356 6.518350 24 C 4.940433 5.536885 7.038966 5.331922 3.584672 25 C 5.646629 3.480457 4.222433 6.573719 6.157776 26 C 6.167122 6.686914 8.335224 6.594935 4.727563 27 C 5.213717 5.756889 7.038778 5.382983 4.116096 28 C 7.355704 7.803437 9.433173 7.669689 5.972980 29 C 6.573779 7.020115 8.305209 6.651795 5.500028 30 C 7.534404 7.952611 9.423990 7.698232 6.299844 31 C 8.913261 9.275523 10.725572 9.009092 7.715559 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090994 3.463624 4.143343 2.580821 34 H 2.759201 1.088562 2.833632 4.233314 3.104922 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244858 2.714434 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717001 38 H 3.224066 2.417229 2.740482 3.772056 3.757183 39 H 3.754300 3.879389 2.126868 3.632150 4.951605 40 H 5.141139 5.074106 3.422019 5.636644 6.450427 41 H 5.619711 5.714107 3.420740 5.390119 7.028473 42 H 5.089134 2.874171 3.928319 6.399853 5.605355 43 H 4.950541 5.459990 7.196490 5.791721 3.496410 44 H 6.496732 4.463947 5.020054 7.290913 7.000550 45 H 6.353207 6.880566 8.607979 6.893734 4.856514 46 H 4.557371 5.138973 6.185346 4.630862 3.704620 47 H 8.295854 8.714898 10.420345 8.640686 6.870249 48 H 7.035105 7.438015 8.547801 6.985696 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822987 0.000000 19 C 1.381645 2.781081 7.985584 0.000000 20 C 2.749745 1.389405 8.153465 2.420755 0.000000 21 C 3.736306 4.310490 6.802321 4.494535 4.988319 22 C 6.648288 7.298995 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800648 1.474503 9.251722 9.167427 25 C 4.866881 4.342547 7.253151 5.534439 5.064558 26 C 9.114132 9.158353 2.509402 10.477512 10.520470 27 C 8.087813 7.571480 2.481297 9.393143 8.944836 28 C 10.304472 10.148406 3.777946 11.661770 11.524998 29 C 9.405510 8.736999 3.759524 10.694417 10.101092 30 C 10.439440 9.964176 4.269390 11.764692 11.339259 31 C 11.787753 11.184371 5.703650 13.099161 12.550639 32 H 2.731918 3.837783 4.309580 3.952575 4.797537 33 H 4.128814 4.489837 3.605652 5.458305 5.741873 34 H 2.887872 4.129999 4.747962 4.162404 5.119908 35 H 4.569604 3.850073 4.088664 5.593011 5.005584 36 H 3.391555 3.002029 5.344939 4.173280 3.848724 37 H 4.554650 4.627863 4.298095 5.514643 5.573662 38 H 4.021841 2.914375 4.930280 5.079689 4.232789 39 H 3.345376 1.082579 6.622997 3.863588 2.147196 40 H 2.150408 3.863338 8.630474 1.082310 3.406047 41 H 3.832695 2.164024 8.929256 3.394033 1.083077 42 H 3.669583 4.803010 7.064677 4.354988 5.361138 43 H 7.567516 8.338520 2.208185 8.902138 9.583409 44 H 5.752681 4.892442 7.967895 6.315090 5.520070 45 H 9.242165 9.552520 2.738803 10.605493 10.886773 46 H 7.318873 6.606580 2.665639 8.581634 7.970602 47 H 11.238936 11.180433 4.653034 12.603900 12.554988 48 H 9.739573 8.813993 4.626658 10.975813 10.147273 21 22 23 24 25 21 C 0.000000 22 C 6.871175 0.000000 23 C 5.046458 8.836926 0.000000 24 C 7.780515 2.537805 9.793662 0.000000 25 C 2.088642 7.682503 5.596322 7.929362 0.000000 26 C 8.848196 3.028593 11.093495 1.398904 9.072967 27 C 7.897166 3.766955 9.746085 1.398316 7.685929 28 C 9.869600 4.409653 12.195000 2.419412 9.880129 29 C 9.024004 4.948627 10.978591 2.418901 8.618948 30 C 9.952677 5.211614 12.147106 2.795073 9.676890 31 C 11.175426 6.622376 13.421361 4.229350 10.747233 32 H 4.942142 4.218151 4.817564 5.690651 6.035911 33 H 3.202003 3.834567 6.119974 4.612861 3.872318 34 H 2.647508 4.584998 5.105705 6.003137 4.137294 35 H 6.396328 4.855750 5.746917 4.889905 6.521385 36 H 6.154748 5.777780 4.339034 6.393333 6.578677 37 H 7.004296 4.627598 5.941667 5.361521 7.592477 38 H 3.701544 5.678130 5.130480 5.604601 3.168739 39 H 4.705657 7.289023 3.369156 7.430907 4.301065 40 H 4.995247 8.488579 2.159433 9.961147 6.273240 41 H 5.779848 9.434883 2.139224 9.848306 5.540071 42 H 1.080634 6.926511 5.144338 8.160117 3.147575 43 H 7.610362 1.079206 9.807586 2.942074 8.491267 44 H 3.132766 8.509981 6.183722 8.503879 1.080562 45 H 9.030825 2.733197 11.338002 2.159268 9.483329 46 H 7.265124 4.026329 8.837768 2.141366 6.942055 47 H 10.738950 5.071799 13.186822 3.402283 10.810999 48 H 9.323973 5.888745 11.129035 3.401798 8.685132 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717719 3.719612 2.452820 2.453876 1.434278 32 H 6.808583 6.135682 8.073651 7.512903 8.385550 33 H 5.714936 4.877210 6.800917 6.111549 6.975144 34 H 7.044301 6.433031 8.253242 7.736645 8.562617 35 H 6.212251 4.690095 7.152700 5.873145 7.011007 36 H 7.674936 6.365833 8.732599 7.602648 8.704882 37 H 6.501430 5.569711 7.601686 6.818384 7.743736 38 H 6.939705 5.223805 7.781755 6.292905 7.503812 39 H 8.818116 7.022827 9.700391 8.095746 9.382636 40 H 11.127629 10.211734 12.360976 11.540404 12.554146 41 H 11.225876 9.498055 12.158839 10.577494 11.867475 42 H 9.157752 8.441487 10.260366 9.624699 10.476390 43 H 2.919312 4.307850 4.252979 5.307680 5.288934 44 H 9.647184 8.110036 10.342888 8.920562 10.012795 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400727 2.153532 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292590 3.274578 0.000000 34 H 9.925524 2.612028 1.778364 0.000000 35 H 8.257597 3.057097 4.236959 4.729413 0.000000 36 H 9.988280 2.501875 4.715126 4.538873 1.774128 37 H 9.058918 2.479464 4.852994 4.875061 1.772712 38 H 8.669430 4.038252 2.590200 3.468253 3.464098 39 H 10.533623 4.296507 4.529729 4.590445 3.534866 40 H 13.915550 4.479599 6.133072 4.638602 6.465435 41 H 13.016406 5.775430 6.598263 6.122235 5.566824 42 H 11.746140 4.901632 3.585898 2.547582 6.828764 43 H 6.629021 5.152921 4.678679 5.370254 5.910130 44 H 10.984896 6.968268 4.767686 5.189341 7.121370 45 H 4.580976 6.840424 5.934028 7.074780 6.670511 46 H 4.598005 5.564144 4.373558 5.917209 3.842662 47 H 2.671442 8.952585 7.697056 9.098693 8.168291 48 H 2.673004 8.039928 6.590060 8.252864 6.095065 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136753 4.686479 2.431168 0.000000 40 H 4.982735 6.165464 6.055313 4.945804 0.000000 41 H 4.509613 6.275369 4.785729 2.500557 4.291370 42 H 6.422507 7.178464 4.529585 5.371304 4.634878 43 H 6.812815 5.587276 6.673651 8.349924 9.327425 44 H 7.261956 8.341004 3.693476 4.687904 7.088101 45 H 7.980171 6.702361 7.475583 9.324002 11.166256 46 H 5.540278 4.967527 4.298697 6.001530 9.453428 47 H 9.715422 8.509995 8.816637 10.758850 13.264935 48 H 7.851217 7.238201 6.365969 8.066112 11.880347 41 42 43 44 45 41 H 0.000000 42 H 6.241028 0.000000 43 H 10.479565 7.592998 0.000000 44 H 5.807359 4.162743 9.320962 0.000000 45 H 11.662263 9.216706 2.261780 10.139982 0.000000 46 H 8.478399 7.876607 4.774547 7.340619 4.286961 47 H 13.210008 11.081634 4.705401 11.281218 2.454515 48 H 10.520678 10.016779 6.327692 8.865368 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480728 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426947112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1605 859. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 724. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000168 -0.000001355 -0.000001044 2 9 0.000000212 -0.000001139 -0.000000334 3 9 -0.000000144 0.000000374 -0.000000023 4 8 0.000000012 0.000000601 0.000000134 5 7 0.000000007 -0.000000436 0.000001381 6 7 0.000000204 0.000000050 -0.000000531 7 7 -0.000000288 0.000000117 0.000001776 8 7 -0.000000058 -0.000000404 0.000002299 9 7 -0.000000121 0.000001317 -0.000000082 10 6 -0.000000023 -0.000000082 0.000000249 11 6 0.000000097 -0.000000123 -0.000000773 12 6 0.000000039 -0.000000601 0.000000638 13 6 -0.000000067 0.000000064 -0.000000039 14 6 0.000000014 0.000000426 -0.000001293 15 6 0.000000152 -0.000000562 -0.000000573 16 6 0.000000109 -0.000000517 0.000000044 17 6 -0.000000141 0.000000784 0.000000115 18 6 0.000000214 -0.000000574 -0.000000733 19 6 0.000000025 -0.000000398 -0.000000153 20 6 -0.000000201 0.000000894 0.000000145 21 6 0.000000077 -0.000001152 0.000001591 22 6 0.000000250 -0.000001075 -0.000000979 23 6 0.000000110 0.000000338 0.000000104 24 6 0.000000027 -0.000000081 -0.000000599 25 6 -0.000000263 0.000000070 0.000002299 26 6 0.000000145 -0.000000361 -0.000000720 27 6 -0.000000032 0.000000625 -0.000000387 28 6 -0.000000020 -0.000000111 -0.000000529 29 6 -0.000000196 0.000000964 -0.000000120 30 6 -0.000000012 0.000000651 -0.000000342 31 6 -0.000000269 0.000001003 -0.000000175 32 1 0.000000174 -0.000000607 -0.000000937 33 1 -0.000000029 -0.000000635 0.000000624 34 1 0.000000116 -0.000001165 0.000000423 35 1 -0.000000020 0.000000932 -0.000001100 36 1 -0.000000010 0.000000656 -0.000001285 37 1 0.000000112 0.000000304 -0.000001820 38 1 -0.000000169 0.000000764 0.000000766 39 1 -0.000000205 0.000001221 0.000000291 40 1 0.000000173 -0.000000849 -0.000000232 41 1 -0.000000232 0.000001423 0.000000260 42 1 0.000000016 -0.000001366 0.000001625 43 1 0.000000335 -0.000001579 -0.000000953 44 1 -0.000000341 0.000000497 0.000002720 45 1 0.000000233 -0.000001016 -0.000000895 46 1 -0.000000059 0.000000928 -0.000000190 47 1 0.000000129 -0.000000381 -0.000000650 48 1 -0.000000251 0.000001566 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000742 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 0.000000047 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= -4.55D-11 DEPred=-2.47D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.60103199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 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D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12768 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.774426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756053 2.566267 2 9 0 -3.543382 -1.064390 1.751921 3 9 0 -7.013217 -1.084976 -1.384346 4 8 0 -0.862906 0.247606 -1.285230 5 7 0 -2.102863 2.038673 0.692625 6 7 0 1.537948 -1.033560 0.245864 7 7 0 -1.813324 2.731629 -0.432876 8 7 0 -3.461664 3.752074 0.709134 9 7 0 8.616646 1.011340 -1.643863 10 6 0 -1.550181 -0.226186 -0.152432 11 6 0 -0.892478 -1.580428 0.255442 12 6 0 -1.404841 0.801805 0.992782 13 6 0 -3.031914 -0.458063 -0.478802 14 6 0 -0.804408 -2.536401 -0.938006 15 6 0 0.471520 -1.408342 0.874420 16 6 0 -3.957968 -0.864483 0.476862 17 6 0 -3.518059 -0.274837 -1.772118 18 6 0 2.642583 -0.990285 1.071789 19 6 0 -5.295654 -1.082361 0.208406 20 6 0 -4.853719 -0.481101 -2.094470 21 6 0 -3.089147 2.662025 1.353779 22 6 0 2.397834 -1.348094 2.366199 23 6 0 -5.720262 -0.881235 -1.093541 24 6 0 3.937128 -0.570120 0.504538 25 6 0 -2.655609 3.746362 -0.377892 26 6 0 5.120670 -0.636233 1.247365 27 6 0 3.989589 -0.091543 -0.808283 28 6 0 6.324541 -0.230120 0.700025 29 6 0 5.189442 0.316212 -1.365543 30 6 0 6.364496 0.249923 -0.612532 31 6 0 7.610703 0.671253 -1.184023 32 1 0 -1.541914 -2.019585 1.017022 33 1 0 -0.345654 1.026704 1.126241 34 1 0 -1.811777 0.414561 1.925205 35 1 0 -0.142166 -2.124442 -1.698773 36 1 0 -1.790169 -2.697952 -1.378300 37 1 0 -0.409417 -3.502339 -0.615959 38 1 0 -1.040493 1.204227 -1.362703 39 1 0 -2.815920 0.030274 -2.537550 40 1 0 -5.977900 -1.396751 0.987569 41 1 0 -5.224076 -0.337082 -3.102017 42 1 0 -3.493210 2.294121 2.286061 43 1 0 3.083717 -1.388977 3.198412 44 1 0 -2.683380 4.505141 -1.146721 45 1 0 5.108753 -1.015547 2.262756 46 1 0 3.072987 -0.043800 -1.382707 47 1 0 7.237136 -0.285587 1.282048 48 1 0 5.221874 0.687760 -2.383262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416277 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628546 4.258001 6.293800 0.000000 5 N 5.099218 3.581368 6.179204 2.942334 0.000000 6 N 2.557395 5.299912 8.705323 3.122457 4.784738 7 N 5.971792 4.709161 6.520019 2.792879 1.353061 8 N 7.173332 4.928733 6.355567 4.797117 2.186860 9 N 9.348712 12.794776 15.771953 9.517028 11.019186 10 C 3.870988 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087562 6.355927 2.390868 3.841100 12 C 3.691360 2.938084 6.376877 2.406277 1.451610 13 C 5.019701 2.367564 4.130835 2.419275 2.910167 14 C 3.908879 4.111509 6.391804 2.806186 5.027549 15 C 1.748212 4.124046 7.824824 3.030998 4.306090 16 C 5.219905 1.355589 3.584306 3.731102 3.451997 17 C 6.257886 3.611494 3.608715 2.749517 3.664705 18 C 2.536378 6.223684 9.963736 4.401860 5.642483 19 C 6.516367 2.335213 2.342410 4.863026 4.491017 20 C 7.393017 4.105111 2.352099 4.136723 4.656648 21 C 5.972013 3.775052 6.077472 4.213068 1.341063 22 C 1.717333 5.979622 10.134283 5.148943 5.875995 23 C 7.477732 3.587340 1.340824 4.990484 4.980144 24 C 3.983455 7.599888 11.123984 5.187704 6.581996 25 C 7.105375 5.335502 6.583580 4.034643 2.089913 26 C 4.708383 8.689286 12.424109 6.557316 7.722842 27 C 4.970609 8.015405 11.062571 4.887658 6.626350 28 C 6.081071 9.958835 13.526683 7.471871 8.727463 29 C 6.287751 9.374799 12.282856 6.053270 7.770498 30 C 6.763469 10.270545 13.466286 7.258641 8.752099 31 C 8.193880 11.663869 14.730360 8.484796 9.987243 32 H 2.772095 2.336310 6.047744 3.301753 4.109666 33 H 3.316588 3.871642 7.430924 2.586452 2.073617 34 H 3.412151 2.283808 6.344818 3.351883 2.059544 35 H 4.371213 4.959766 6.956342 2.513383 5.186005 36 H 4.780915 3.942152 5.466439 3.089464 5.179008 37 H 3.808038 4.623007 7.074195 3.836099 5.939946 38 H 5.232234 4.594775 6.396432 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330194 3.869903 40 H 6.911905 2.573242 2.606734 5.833754 5.187007 41 H 8.350654 5.187911 2.590514 4.760502 5.457608 42 H 5.866592 3.401090 6.105786 4.884756 2.130107 43 H 2.453444 6.790886 11.092437 6.193326 6.702862 44 H 8.044875 6.337302 7.074839 4.632485 3.131080 45 H 4.439775 8.667340 12.658923 7.060062 7.987551 46 H 4.895007 7.392147 10.139800 3.947869 5.952573 47 H 6.782488 10.818820 14.519684 8.513864 9.642882 48 H 7.109290 9.848832 12.403139 6.198706 8.058400 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606619 10.640026 12.606895 0.000000 10 C 3.216681 2.982711 4.496956 10.349890 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559777 12 C 3.547740 2.433841 3.607640 10.364652 1.545770 13 C 4.662615 3.414851 4.395581 11.798537 1.534867 14 C 3.024354 5.387505 7.022749 10.091629 2.551548 15 C 1.293373 4.906007 6.490544 8.862262 2.557185 16 C 5.503366 4.284757 4.648964 12.889419 2.569216 17 C 5.496464 3.706552 4.730307 12.203350 2.549174 18 C 1.379943 5.997647 7.738432 6.860809 4.434168 19 C 6.833879 5.204266 5.194806 14.190370 3.858990 20 C 6.829040 4.725096 5.264769 13.560280 3.840554 21 C 6.024520 2.196521 1.320054 12.195746 3.602617 22 C 2.309579 6.497139 7.943003 7.766670 4.815497 23 C 7.382332 5.362223 5.460628 14.471753 4.324852 24 C 2.457184 6.696865 8.571193 5.386514 5.537190 25 C 6.389260 1.319905 1.353287 11.668194 4.129642 26 C 3.741226 7.889612 9.654191 4.826546 6.828458 27 C 2.830047 6.464134 8.520394 4.829514 5.580083 28 C 4.874756 8.733858 10.565404 3.505536 7.920729 29 C 4.213304 7.466113 9.536828 3.508047 6.869379 30 C 5.067518 8.547976 10.515003 2.591444 7.942323 31 C 6.467559 9.675829 11.647868 1.157166 9.262364 32 H 3.324527 4.974927 6.090343 10.929921 2.141021 33 H 2.927064 2.737091 4.160666 9.380647 2.157689 34 H 4.017200 3.305957 3.916625 11.038405 2.189878 35 H 2.791850 5.289300 7.165929 9.303383 2.824368 36 H 4.060108 5.511326 6.982415 11.051297 2.769471 37 H 3.260343 6.392717 7.981140 10.143949 3.499911 38 H 3.774061 1.948025 4.079964 9.663157 1.941808 39 H 5.275918 3.568217 4.980938 11.509333 2.712315 40 H 7.561085 6.033646 5.737541 15.024118 4.719588 41 H 7.577490 5.307968 5.861072 13.982491 4.712732 42 H 6.367764 3.225841 2.147864 12.796033 4.009184 43 H 3.351606 7.358441 8.687285 7.734498 5.835517 44 H 7.101839 2.100456 2.148729 11.838260 4.965703 45 H 4.101076 8.320031 9.929552 5.628078 7.127246 46 H 2.447083 5.699230 7.841309 5.649220 4.787539 47 H 5.840709 9.693058 11.449683 3.485115 8.903831 48 H 4.842165 7.581254 9.713741 3.489397 7.188368 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874054 2.487047 0.000000 16 C 3.155762 3.092111 1.391419 3.839545 4.480425 17 C 3.565002 3.642735 1.393762 3.629644 4.919933 18 C 3.675779 4.427129 5.906566 4.279195 2.219739 19 C 4.431506 4.393605 2.446737 4.857961 5.814649 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902052 2.535276 3.618920 6.123394 5.429183 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061237 5.080180 2.790016 5.189353 6.518350 24 C 4.940432 5.536894 7.038968 5.331920 3.584671 25 C 5.646630 3.480457 4.222438 6.573719 6.157776 26 C 6.167120 6.686932 8.335229 6.594926 4.727561 27 C 5.213719 5.756889 7.038778 5.382989 4.116097 28 C 7.355702 7.803455 9.433178 7.669680 5.972979 29 C 6.573781 7.020119 8.305210 6.651799 5.500028 30 C 7.534404 7.952622 9.423994 7.698229 6.299844 31 C 8.913261 9.275535 10.725577 9.009088 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580821 34 H 2.759203 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714430 1.091641 3.442830 37 H 2.164816 4.701550 4.020438 1.092139 2.717002 38 H 3.224066 2.417230 2.740483 3.772055 3.757183 39 H 3.754304 3.879388 2.126869 3.632154 4.951609 40 H 5.141134 5.074106 3.422019 5.636635 6.450423 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089140 2.874172 3.928330 6.399860 5.605359 43 H 4.950541 5.459989 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000549 45 H 6.353202 6.880589 8.607985 6.893719 4.856510 46 H 4.557375 5.138963 6.185344 4.630876 3.704623 47 H 8.295852 8.714921 10.420352 8.640673 6.870247 48 H 7.035108 7.438012 8.547801 6.985704 6.129601 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628503 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736321 4.310494 6.802325 4.494550 4.988324 22 C 6.648285 7.298996 1.365074 7.994777 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800652 1.474503 9.251722 9.167430 25 C 4.866892 4.342549 7.253154 5.534452 5.064561 26 C 9.114135 9.158358 2.509401 10.477514 10.520474 27 C 8.087811 7.571482 2.481297 9.393142 8.944838 28 C 10.304475 10.148412 3.777945 11.661773 11.525003 29 C 9.405510 8.737002 3.759523 10.694418 10.101096 30 C 10.439442 9.964181 4.269390 11.764694 11.339264 31 C 11.787756 11.184377 5.703649 13.099164 12.550644 32 H 2.731913 3.837785 4.309580 3.952571 4.797538 33 H 4.128813 4.489838 3.605658 5.458304 5.741873 34 H 2.887869 4.129995 4.747971 4.162400 5.119903 35 H 4.569599 3.850074 4.088662 5.593006 5.005585 36 H 3.391546 3.002030 5.344938 4.173272 3.848723 37 H 4.554641 4.627864 4.298094 5.514634 5.573661 38 H 4.021843 2.914375 4.930282 5.079691 4.232790 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669602 4.803017 7.064682 4.355007 5.361146 43 H 7.567514 8.338520 2.208184 8.902136 9.583409 44 H 5.752691 4.892443 7.967897 6.315102 5.520073 45 H 9.242168 9.552525 2.738801 10.605495 10.886777 46 H 7.318869 6.606580 2.665639 8.581632 7.970603 47 H 11.238941 11.180440 4.653033 12.603903 12.554994 48 H 9.739572 8.813995 4.626657 10.975813 10.147277 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046468 8.836925 0.000000 24 C 7.780522 2.537804 9.793663 0.000000 25 C 2.088642 7.682500 5.596330 7.929369 0.000000 26 C 8.848217 3.028593 11.093497 1.398904 9.072988 27 C 7.897161 3.766954 9.746086 1.398316 7.685922 28 C 9.869621 4.409652 12.195003 2.419412 9.880152 29 C 9.024001 4.948625 10.978593 2.418901 8.618945 30 C 9.952688 5.211613 12.147109 2.795073 9.676902 31 C 11.175438 6.622375 13.421365 4.229350 10.747246 32 H 4.942146 4.218151 4.817562 5.690650 6.035913 33 H 3.202000 3.834565 6.119973 4.612872 3.872318 34 H 2.647508 4.585003 5.105700 6.003149 4.137295 35 H 6.396331 4.855751 5.746914 4.889902 6.521385 36 H 6.154751 5.777781 4.339029 6.393331 6.578677 37 H 7.004299 4.627601 5.941662 5.361518 7.592478 38 H 3.701544 5.678129 5.130481 5.604606 3.168738 39 H 4.705657 7.289026 3.369156 7.430911 4.301062 40 H 4.995265 8.488575 2.159434 9.961146 6.273255 41 H 5.779851 9.434884 2.139224 9.848310 5.540072 42 H 1.080634 6.926511 5.144352 8.160124 3.147575 43 H 7.610358 1.079206 9.807584 2.942073 8.491261 44 H 3.132766 8.509977 6.183731 8.503885 1.080562 45 H 9.030855 2.733198 11.338004 2.159268 9.483360 46 H 7.265105 4.026327 8.837768 2.141366 6.942031 47 H 10.738979 5.071799 13.186826 3.402283 10.811031 48 H 9.323962 5.888743 11.129037 3.401798 8.685119 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397202 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808580 6.135683 8.073648 7.512904 8.385549 33 H 5.714957 4.877211 6.800939 6.111553 6.975158 34 H 7.044321 6.433035 8.253263 7.736651 8.562631 35 H 6.212241 4.690101 7.152691 5.873149 7.011004 36 H 7.674927 6.365838 8.732591 7.602652 8.704880 37 H 6.501415 5.569719 7.601672 6.818389 7.743731 38 H 6.939717 5.223803 7.781769 6.292907 7.503820 39 H 8.818122 7.022831 9.700398 8.095751 9.382643 40 H 11.127630 10.211732 12.360977 11.540403 12.554147 41 H 11.225880 9.498059 12.158845 10.577499 11.867481 42 H 9.157773 8.441483 10.260387 9.624697 10.476400 43 H 2.919313 4.307847 4.252979 5.307677 5.288932 44 H 9.647206 8.110028 10.342911 8.920557 10.012807 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145596 3.867001 1.083816 3.400728 2.153533 48 H 3.865832 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292604 3.274575 0.000000 34 H 9.925539 2.612027 1.778364 0.000000 35 H 8.257594 3.057096 4.236961 4.729414 0.000000 36 H 9.988277 2.501875 4.715126 4.538871 1.774128 37 H 9.058912 2.479463 4.852994 4.875062 1.772712 38 H 8.669440 4.038251 2.590203 3.468254 3.464098 39 H 10.533630 4.296510 4.529730 4.590443 3.534871 40 H 13.915552 4.479593 6.133071 4.638598 6.465428 41 H 13.016412 5.775432 6.598263 6.122231 5.566827 42 H 11.746152 4.901639 3.585894 2.547583 6.828770 43 H 6.629019 5.152921 4.678674 5.370257 5.910132 44 H 10.984910 6.968269 4.767687 5.189341 7.121369 45 H 4.580976 6.840418 5.934055 7.074806 6.670496 46 H 4.598004 5.564148 4.373546 5.917203 3.842678 47 H 2.671442 8.952581 7.697083 9.098718 8.168279 48 H 2.673004 8.039931 6.590058 8.252864 6.095074 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136757 4.686483 2.431167 0.000000 40 H 4.982725 6.165452 6.055316 4.945805 0.000000 41 H 4.509614 6.275371 4.785730 2.500557 4.291371 42 H 6.422513 7.178471 4.529588 5.371308 4.634900 43 H 6.812817 5.587281 6.673648 8.349926 9.327421 44 H 7.261955 8.341004 3.693475 4.687899 7.088116 45 H 7.980157 6.702338 7.475599 9.324008 11.166257 46 H 5.540291 4.967547 4.298685 6.001531 9.453425 47 H 9.715410 8.509976 8.816654 10.758858 13.264937 48 H 7.851226 7.238213 6.365966 8.066116 11.880346 41 42 43 44 45 41 H 0.000000 42 H 6.241034 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807360 4.162743 9.320956 0.000000 45 H 11.662266 9.216735 2.261785 10.140013 0.000000 46 H 8.478402 7.876591 4.774544 7.340594 4.286961 47 H 13.210014 11.081663 4.705402 11.281251 2.454515 48 H 10.520683 10.016769 6.327688 8.865352 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423176167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2462 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1623 723. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000362 -0.000001383 -0.000000919 2 9 0.000000156 -0.000001136 -0.000000168 3 9 -0.000000037 0.000000414 0.000000021 4 8 -0.000000230 0.000000687 0.000000314 5 7 -0.000000157 -0.000000454 0.000001313 6 7 -0.000000095 -0.000000151 -0.000000693 7 7 -0.000000080 0.000000145 0.000001606 8 7 -0.000000221 -0.000000706 0.000002402 9 7 -0.000000162 0.000001338 -0.000000107 10 6 0.000000006 0.000000024 -0.000000075 11 6 0.000000094 -0.000000227 -0.000000706 12 6 0.000000050 -0.000000625 0.000000556 13 6 -0.000000029 0.000000105 0.000000090 14 6 0.000000071 0.000000489 -0.000001253 15 6 0.000000179 -0.000000381 -0.000000902 16 6 0.000000103 -0.000000400 -0.000000296 17 6 -0.000000093 0.000000773 0.000000259 18 6 0.000000043 -0.000000348 -0.000000640 19 6 0.000000071 -0.000000367 -0.000000098 20 6 -0.000000088 0.000000889 0.000000160 21 6 -0.000000065 -0.000000773 0.000001839 22 6 0.000000256 -0.000001292 -0.000000774 23 6 -0.000000120 0.000000265 0.000000017 24 6 0.000000092 -0.000000096 -0.000000544 25 6 -0.000000151 0.000000062 0.000002306 26 6 0.000000220 -0.000000430 -0.000000659 27 6 -0.000000056 0.000000635 -0.000000375 28 6 0.000000109 0.000000065 -0.000000770 29 6 0.000000110 0.000000966 -0.000000150 30 6 -0.000000007 0.000000656 -0.000000317 31 6 -0.000000353 0.000000931 -0.000000045 32 1 0.000000198 -0.000000666 -0.000000925 33 1 0.000000071 -0.000000639 0.000000645 34 1 0.000000137 -0.000001126 0.000000409 35 1 -0.000000043 0.000000891 -0.000001085 36 1 0.000000048 0.000000649 -0.000001270 37 1 0.000000132 0.000000301 -0.000001828 38 1 -0.000000153 0.000000614 0.000000805 39 1 -0.000000199 0.000001229 0.000000283 40 1 0.000000126 -0.000000831 -0.000000240 41 1 -0.000000235 0.000001408 0.000000282 42 1 0.000000079 -0.000001455 0.000001530 43 1 0.000000318 -0.000001614 -0.000000951 44 1 -0.000000308 0.000000472 0.000002708 45 1 0.000000190 -0.000000930 -0.000000877 46 1 -0.000000153 0.000000821 -0.000000240 47 1 0.000000042 -0.000000279 -0.000000672 48 1 -0.000000228 0.000001477 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000739 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 0.000000080 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= 7.73D-12 DEPred=-5.77D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.49555755D-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: 0.19055 0.80945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 -0.00000 0.00000 3.30364 R2 3.24529 -0.00000 -0.00000 0.00000 -0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 -0.00000 0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 -0.00000 0.00000 -0.00000 1.84446 R7 2.55691 0.00000 -0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 -0.00000 0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 -0.00000 0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 -0.00000 0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 0.00000 2.55734 R15 2.18673 0.00000 -0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 -0.00000 0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 -0.00000 0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 -0.00000 0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 -0.00000 0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R23 2.05708 -0.00000 -0.00000 0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 0.00000 0.00000 2.05888 R27 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 -0.00000 0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 -0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 -0.00000 0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 -0.00000 0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 -0.00000 0.00000 2.64243 R42 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 -0.00000 0.00000 2.61426 R44 2.04845 0.00000 -0.00000 0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 -0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 -0.00000 0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 -0.00000 0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 -0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A5 2.27544 -0.00000 -0.00000 0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 -0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 0.00000 1.87224 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 -0.00000 0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 -0.00000 0.00000 1.94163 A16 1.97113 -0.00000 -0.00000 0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 -0.00000 0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94792 0.00000 -0.00000 0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 -0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 -0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 -0.00000 0.00000 1.94215 A26 1.90867 0.00000 -0.00000 0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 -0.00000 0.00000 2.14193 A28 2.11085 -0.00000 -0.00000 0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 -0.00000 0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 -0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 -0.00000 0.00000 1.93341 A32 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 -0.00000 0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 -0.00000 0.00000 -0.00000 1.89087 A36 1.98288 0.00000 -0.00000 0.00000 -0.00000 1.98288 A37 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 -0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 -0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 -0.00000 0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 -0.00000 0.00000 -0.00000 2.09589 A45 1.99961 0.00000 -0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 -0.00000 0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 -0.00000 0.00000 2.11324 A50 2.12468 -0.00000 -0.00000 0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 -0.00000 0.00000 2.06843 A52 2.12329 0.00000 -0.00000 0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 -0.00000 0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 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2.07306 -0.00000 -0.00000 0.00000 -0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 -0.00000 -0.00000 0.00000 -0.00000 2.09168 A78 2.09208 0.00000 -0.00000 0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 -0.00000 0.00000 2.10001 A80 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A81 2.09232 0.00000 -0.00000 0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A83 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 -0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 -0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 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-3.13963 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.760954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756063 2.566262 2 9 0 -3.543382 -1.064386 1.751921 3 9 0 -7.013218 -1.084966 -1.384344 4 8 0 -0.862906 0.247606 -1.285231 5 7 0 -2.102859 2.038671 0.692629 6 7 0 1.537947 -1.033562 0.245862 7 7 0 -1.813321 2.731630 -0.432871 8 7 0 -3.461663 3.752070 0.709140 9 7 0 8.616644 1.011347 -1.643861 10 6 0 -1.550181 -0.226187 -0.152433 11 6 0 -0.892479 -1.580430 0.255438 12 6 0 -1.404837 0.801803 0.992782 13 6 0 -3.031914 -0.458061 -0.478802 14 6 0 -0.804410 -2.536401 -0.938012 15 6 0 0.471520 -1.408347 0.874417 16 6 0 -3.957969 -0.864479 0.476862 17 6 0 -3.518059 -0.274835 -1.772118 18 6 0 2.642583 -0.990289 1.071788 19 6 0 -5.295655 -1.082354 0.208407 20 6 0 -4.853720 -0.481097 -2.094469 21 6 0 -3.089145 2.662021 1.353783 22 6 0 2.397834 -1.348104 2.366196 23 6 0 -5.720263 -0.881228 -1.093540 24 6 0 3.937128 -0.570121 0.504538 25 6 0 -2.655607 3.746362 -0.377886 26 6 0 5.120666 -0.636211 1.247373 27 6 0 3.989592 -0.091564 -0.808291 28 6 0 6.324536 -0.230096 0.700033 29 6 0 5.189445 0.316191 -1.365551 30 6 0 6.364495 0.249925 -0.612531 31 6 0 7.610701 0.671257 -1.184022 32 1 0 -1.541915 -2.019588 1.017018 33 1 0 -0.345650 1.026701 1.126239 34 1 0 -1.811771 0.414557 1.925205 35 1 0 -0.142167 -2.124442 -1.698778 36 1 0 -1.790171 -2.697951 -1.378305 37 1 0 -0.409419 -3.502340 -0.615966 38 1 0 -1.040492 1.204227 -1.362702 39 1 0 -2.815920 0.030275 -2.537551 40 1 0 -5.977901 -1.396743 0.987570 41 1 0 -5.224076 -0.337077 -3.102016 42 1 0 -3.493208 2.294114 2.286064 43 1 0 3.083717 -1.388990 3.198409 44 1 0 -2.683379 4.505141 -1.146714 45 1 0 5.108746 -1.015506 2.262771 46 1 0 3.072993 -0.043839 -1.382721 47 1 0 7.237127 -0.285544 1.282063 48 1 0 5.221879 0.687724 -2.383276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416278 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628548 4.258001 6.293800 0.000000 5 N 5.099219 3.581364 6.179203 2.942334 0.000000 6 N 2.557395 5.299913 8.705323 3.122457 4.784735 7 N 5.971794 4.709158 6.520018 2.792880 1.353061 8 N 7.173333 4.928724 6.355560 4.797117 2.186860 9 N 9.348712 12.794774 15.771952 9.517026 11.019180 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691361 2.938082 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111513 6.391806 2.806186 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306090 16 C 5.219906 1.355589 3.584306 3.731101 3.451994 17 C 6.257886 3.611493 3.608715 2.749516 3.664706 18 C 2.536378 6.223684 9.963736 4.401860 5.642480 19 C 6.516367 2.335213 2.342410 4.863025 4.491015 20 C 7.393017 4.105110 2.352099 4.136722 4.656649 21 C 5.972015 3.775044 6.077467 4.213067 1.341063 22 C 1.717333 5.979622 10.134283 5.148945 5.875994 23 C 7.477732 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599888 11.123984 5.187704 6.581992 25 C 7.105378 5.335496 6.583575 4.034643 2.089913 26 C 4.708383 8.689283 12.424108 6.557312 7.722827 27 C 4.970609 8.015408 11.062572 4.887662 6.626358 28 C 6.081071 9.958831 13.526682 7.471867 8.727448 29 C 6.287751 9.374801 12.282857 6.053272 7.770505 30 C 6.763470 10.270544 13.466285 7.258640 8.752094 31 C 8.193881 11.663868 14.730359 8.484795 9.987237 32 H 2.772095 2.336314 6.047744 3.301753 4.109665 33 H 3.316591 3.871642 7.430924 2.586451 2.073617 34 H 3.412151 2.283808 6.344820 3.351883 2.059544 35 H 4.371212 4.959769 6.956344 2.513383 5.186005 36 H 4.780914 3.942157 5.466441 3.089464 5.179008 37 H 3.808036 4.623012 7.074197 3.836099 5.939946 38 H 5.232236 4.594774 6.396431 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330193 3.869905 40 H 6.911906 2.573242 2.606734 5.833754 5.187004 41 H 8.350653 5.187911 2.590514 4.760501 5.457609 42 H 5.866592 3.401080 6.105780 4.884755 2.130107 43 H 2.453444 6.790886 11.092437 6.193327 6.702863 44 H 8.044877 6.337297 7.074834 4.632485 3.131080 45 H 4.439776 8.667334 12.658921 7.060056 7.987527 46 H 4.895008 7.392153 10.139803 3.947878 5.952594 47 H 6.782489 10.818815 14.519681 8.513858 9.642861 48 H 7.109291 9.848835 12.403141 6.198711 8.058414 6 7 8 9 10 6 N 0.000000 7 N 5.086094 0.000000 8 N 6.936354 2.250005 0.000000 9 N 7.606619 10.640021 12.606890 0.000000 10 C 3.216680 2.982711 4.496955 10.349888 0.000000 11 C 2.491210 4.462687 5.936507 10.037333 1.559777 12 C 3.547736 2.433840 3.607640 10.364646 1.545770 13 C 4.662615 3.414851 4.395577 11.798535 1.534867 14 C 3.024355 5.387506 7.022747 10.091630 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503366 4.284755 4.648957 12.889417 2.569216 17 C 5.496463 3.706554 4.730305 12.203349 2.549174 18 C 1.379944 5.997646 7.738430 6.860809 4.434167 19 C 6.833880 5.204264 5.194798 14.190368 3.858991 20 C 6.829040 4.725097 5.264765 13.560278 3.840554 21 C 6.024517 2.196521 1.320054 12.195741 3.602616 22 C 2.309579 6.497140 7.943004 7.766670 4.815497 23 C 7.382332 5.362222 5.460622 14.471752 4.324852 24 C 2.457185 6.696862 8.571190 5.386514 5.537188 25 C 6.389259 1.319905 1.353287 11.668189 4.129641 26 C 3.741227 7.889597 9.654174 4.826546 6.828453 27 C 2.830045 6.464144 8.520406 4.829514 5.580085 28 C 4.874757 8.733843 10.565388 3.505536 7.920725 29 C 4.213303 7.466121 9.536838 3.508047 6.869380 30 C 5.067518 8.547971 10.514999 2.591444 7.942321 31 C 6.467559 9.675823 11.647864 1.157166 9.262362 32 H 3.324527 4.974928 6.090341 10.929921 2.141021 33 H 2.927061 2.737091 4.160667 9.380640 2.157689 34 H 4.017195 3.305957 3.916625 11.038399 2.189878 35 H 2.791851 5.289301 7.165928 9.303384 2.824368 36 H 4.060108 5.511327 6.982413 11.051298 2.769472 37 H 3.260345 6.392718 7.981138 10.143951 3.499911 38 H 3.774060 1.948027 4.079964 9.663153 1.941808 39 H 5.275917 3.568220 4.980938 11.509331 2.712315 40 H 7.561085 6.033643 5.737530 15.024117 4.719589 41 H 7.577490 5.307970 5.861070 13.982489 4.712732 42 H 6.367760 3.225841 2.147864 12.796027 4.009181 43 H 3.351606 7.358443 8.687287 7.734499 5.835517 44 H 7.101838 2.100456 2.148729 11.838255 4.965702 45 H 4.101079 8.320007 9.929525 5.628078 7.127239 46 H 2.447080 5.699255 7.841335 5.649219 4.787546 47 H 5.840710 9.693036 11.449659 3.485115 8.903824 48 H 4.842163 7.581271 9.713761 3.489397 7.188372 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155763 3.092111 1.391419 3.839548 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675779 4.427126 5.906565 4.279196 2.219739 19 C 4.431507 4.393604 2.446737 4.857964 5.814650 20 C 4.735191 4.803306 2.435136 4.685999 6.167030 21 C 4.902050 2.535276 3.618917 6.123392 5.429182 22 C 3.916048 4.579156 6.194219 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940432 5.536889 7.038967 5.331921 3.584672 25 C 5.646630 3.480457 4.222436 6.573719 6.157776 26 C 6.167122 6.686919 8.335225 6.594934 4.727563 27 C 5.213718 5.756894 7.038780 5.382983 4.116096 28 C 7.355703 7.803443 9.433175 7.669687 5.972979 29 C 6.573779 7.020122 8.305211 6.651794 5.500028 30 C 7.534404 7.952617 9.423992 7.698230 6.299844 31 C 8.913261 9.275530 10.725575 9.009089 7.715558 32 H 1.092992 2.824822 2.626012 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143343 2.580821 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171539 3.551873 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417230 2.740482 3.772055 3.757183 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141136 5.074105 3.422019 5.636639 6.450424 41 H 5.619712 5.714106 3.420740 5.390120 7.028475 42 H 5.089137 2.874171 3.928326 6.399857 5.605357 43 H 4.950541 5.459989 7.196489 5.791723 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353206 6.880570 8.607980 6.893732 4.856513 46 H 4.557372 5.138977 6.185349 4.630862 3.704621 47 H 8.295853 8.714904 10.420347 8.640683 6.870248 48 H 7.035105 7.438021 8.547804 6.985695 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736315 4.310492 6.802322 4.494543 4.988322 22 C 6.648285 7.298995 1.365074 7.994776 8.557702 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900630 7.800651 1.474503 9.251722 9.167430 25 C 4.866887 4.342548 7.253153 5.534446 5.064560 26 C 9.114132 9.158355 2.509402 10.477511 10.520472 27 C 8.087813 7.571483 2.481297 9.393144 8.944839 28 C 10.304472 10.148409 3.777946 11.661770 11.525001 29 C 9.405511 8.737003 3.759523 10.694419 10.101096 30 C 10.439441 9.964180 4.269390 11.764693 11.339263 31 C 11.787754 11.184375 5.703649 13.099163 12.550643 32 H 2.731915 3.837784 4.309580 3.952572 4.797537 33 H 4.128813 4.489838 3.605655 5.458304 5.741873 34 H 2.887870 4.129997 4.747966 4.162402 5.119905 35 H 4.569602 3.850074 4.088663 5.593009 5.005586 36 H 3.391550 3.002029 5.344938 4.173276 3.848723 37 H 4.554645 4.627863 4.298096 5.514638 5.573661 38 H 4.021842 2.914375 4.930282 5.079690 4.232789 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669594 4.803015 7.064679 4.354998 5.361143 43 H 7.567514 8.338520 2.208185 8.902136 9.583409 44 H 5.752686 4.892442 7.967896 6.315097 5.520072 45 H 9.242164 9.552522 2.738802 10.605491 10.886775 46 H 7.318874 6.606584 2.665639 8.581636 7.970606 47 H 11.238936 11.180436 4.653033 12.603900 12.554991 48 H 9.739575 8.813997 4.626657 10.975816 10.147278 21 22 23 24 25 21 C 0.000000 22 C 6.871173 0.000000 23 C 5.046463 8.836925 0.000000 24 C 7.780518 2.537805 9.793663 0.000000 25 C 2.088642 7.682501 5.596326 7.929366 0.000000 26 C 8.848200 3.028592 11.093495 1.398904 9.072972 27 C 7.897171 3.766955 9.746087 1.398316 7.685934 28 C 9.869606 4.409652 12.195001 2.419412 9.880136 29 C 9.024009 4.948627 10.978594 2.418901 8.618955 30 C 9.952683 5.211613 12.147109 2.795073 9.676898 31 C 11.175433 6.622376 13.421364 4.229350 10.747242 32 H 4.942144 4.218151 4.817562 5.690650 6.035912 33 H 3.202001 3.834565 6.119973 4.612867 3.872318 34 H 2.647508 4.585000 5.105702 6.003143 4.137294 35 H 6.396330 4.855751 5.746916 4.889904 6.521386 36 H 6.154749 5.777781 4.339032 6.393333 6.578676 37 H 7.004298 4.627601 5.941664 5.361520 7.592478 38 H 3.701544 5.678130 5.130480 5.604605 3.168739 39 H 4.705658 7.289025 3.369156 7.430910 4.301064 40 H 4.995257 8.488575 2.159434 9.961145 6.273247 41 H 5.779850 9.434884 2.139224 9.848309 5.540072 42 H 1.080634 6.926510 5.144346 8.160120 3.147575 43 H 7.610359 1.079206 9.807584 2.942073 8.491264 44 H 3.132766 8.509978 6.183726 8.503883 1.080562 45 H 9.030829 2.733196 11.338002 2.159268 9.483334 46 H 7.265127 4.026329 8.837771 2.141366 6.942058 47 H 10.738956 5.071799 13.186823 3.402283 10.811007 48 H 9.323979 5.888744 11.129039 3.401798 8.685139 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452820 2.453876 1.434278 32 H 6.808582 6.135682 8.073650 7.512903 8.385550 33 H 5.714942 4.877217 6.800924 6.111556 6.975152 34 H 7.044307 6.433037 8.253249 7.736652 8.562625 35 H 6.212249 4.690094 7.152698 5.873144 7.011005 36 H 7.674934 6.365832 8.732598 7.602647 8.704881 37 H 6.501428 5.569710 7.601683 6.818382 7.743734 38 H 6.939710 5.223810 7.781761 6.292911 7.503818 39 H 8.818120 7.022832 9.700396 8.095752 9.382641 40 H 11.127628 10.211734 12.360975 11.540405 12.554146 41 H 11.225879 9.498059 12.158843 10.577499 11.867480 42 H 9.157756 8.441491 10.260371 9.624704 10.476395 43 H 2.919312 4.307849 4.252978 5.307679 5.288933 44 H 9.647190 8.110041 10.342895 8.920569 10.012804 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292598 3.274577 0.000000 34 H 9.925532 2.612028 1.778364 0.000000 35 H 8.257595 3.057096 4.236959 4.729413 0.000000 36 H 9.988278 2.501875 4.715126 4.538872 1.774128 37 H 9.058914 2.479463 4.852994 4.875062 1.772712 38 H 8.669437 4.038251 2.590202 3.468254 3.464098 39 H 10.533629 4.296508 4.529730 4.590444 3.534869 40 H 13.915551 4.479595 6.133071 4.638599 6.465432 41 H 13.016411 5.775430 6.598263 6.122233 5.566826 42 H 11.746146 4.901636 3.585896 2.547583 6.828768 43 H 6.629020 5.152921 4.678676 5.370255 5.910131 44 H 10.984906 6.968268 4.767687 5.189341 7.121370 45 H 4.580975 6.840422 5.934033 7.074786 6.670509 46 H 4.598004 5.564145 4.373563 5.917214 3.842662 47 H 2.671442 8.952583 7.697063 9.098700 8.168289 48 H 2.673004 8.039928 6.590067 8.252870 6.095064 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973570 4.807041 0.000000 39 H 3.136754 4.686481 2.431168 0.000000 40 H 4.982730 6.165457 6.055314 4.945805 0.000000 41 H 4.509613 6.275369 4.785730 2.500557 4.291370 42 H 6.422511 7.178468 4.529587 5.371307 4.634890 43 H 6.812816 5.587280 6.673650 8.349926 9.327421 44 H 7.261955 8.341004 3.693476 4.687902 7.088109 45 H 7.980169 6.702359 7.475587 9.324005 11.166254 46 H 5.540278 4.967528 4.298701 6.001535 9.453429 47 H 9.715419 8.509992 8.816642 10.758854 13.264934 48 H 7.851216 7.238200 6.365975 8.066118 11.880349 41 42 43 44 45 41 H 0.000000 42 H 6.241032 0.000000 43 H 10.479566 7.592994 0.000000 44 H 5.807360 4.162743 9.320959 0.000000 45 H 11.662265 9.216709 2.261780 10.139987 0.000000 46 H 8.478403 7.876611 4.774547 7.340623 4.286961 47 H 13.210011 11.081640 4.705400 11.281226 2.454514 48 H 10.520684 10.016784 6.327691 8.865375 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424964056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3374 2959. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1450 729. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000294 -0.000001349 -0.000000963 2 9 0.000000170 -0.000001138 -0.000000241 3 9 -0.000000061 0.000000397 0.000000008 4 8 -0.000000171 0.000000649 0.000000250 5 7 -0.000000125 -0.000000424 0.000001281 6 7 0.000000041 -0.000000128 -0.000000661 7 7 -0.000000165 0.000000106 0.000001675 8 7 -0.000000195 -0.000000569 0.000002394 9 7 -0.000000166 0.000001310 -0.000000089 10 6 0.000000009 0.000000007 0.000000066 11 6 0.000000112 -0.000000210 -0.000000725 12 6 0.000000033 -0.000000592 0.000000558 13 6 -0.000000009 0.000000102 0.000000034 14 6 0.000000060 0.000000460 -0.000001265 15 6 0.000000108 -0.000000445 -0.000000781 16 6 0.000000105 -0.000000451 -0.000000113 17 6 -0.000000141 0.000000796 0.000000181 18 6 0.000000154 -0.000000393 -0.000000660 19 6 0.000000024 -0.000000388 -0.000000155 20 6 -0.000000133 0.000000889 0.000000174 21 6 0.000000014 -0.000000930 0.000001790 22 6 0.000000256 -0.000001207 -0.000000857 23 6 -0.000000029 0.000000286 0.000000040 24 6 0.000000063 -0.000000085 -0.000000567 25 6 -0.000000141 0.000000028 0.000002281 26 6 0.000000104 -0.000000456 -0.000000700 27 6 -0.000000071 0.000000644 -0.000000287 28 6 0.000000078 -0.000000066 -0.000000607 29 6 -0.000000095 0.000000999 -0.000000178 30 6 -0.000000027 0.000000649 -0.000000336 31 6 -0.000000181 0.000001015 -0.000000150 32 1 0.000000194 -0.000000649 -0.000000926 33 1 0.000000043 -0.000000641 0.000000642 34 1 0.000000126 -0.000001145 0.000000411 35 1 -0.000000034 0.000000904 -0.000001093 36 1 0.000000029 0.000000651 -0.000001275 37 1 0.000000124 0.000000307 -0.000001825 38 1 -0.000000155 0.000000681 0.000000793 39 1 -0.000000197 0.000001242 0.000000291 40 1 0.000000149 -0.000000847 -0.000000239 41 1 -0.000000231 0.000001416 0.000000285 42 1 0.000000054 -0.000001423 0.000001565 43 1 0.000000319 -0.000001597 -0.000000950 44 1 -0.000000322 0.000000489 0.000002705 45 1 0.000000221 -0.000000985 -0.000000903 46 1 -0.000000118 0.000000894 -0.000000218 47 1 0.000000107 -0.000000346 -0.000000674 48 1 -0.000000224 0.000001546 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 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= 9.09D-12 DEPred=-2.76D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.72964951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. 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 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 0.00000 0.00000 2.27544 A6 1.95870 0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 -0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.11071 A59 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24874 A60 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A61 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 0.00000 0.00000 0.00000 0.00000 2.00072 A67 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A72 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A73 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09168 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0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D104 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D105 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D108 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 -0.00000 -0.00000 3.13059 D112 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 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=-7.570554D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741702 -1.756056 2.566266 2 9 0 -3.543384 -1.064389 1.751921 3 9 0 -7.013216 -1.084971 -1.384349 4 8 0 -0.862906 0.247607 -1.285229 5 7 0 -2.102863 2.038672 0.692628 6 7 0 1.537948 -1.033561 0.245864 7 7 0 -1.813323 2.731630 -0.432871 8 7 0 -3.461666 3.752071 0.709139 9 7 0 8.616646 1.011340 -1.643865 10 6 0 -1.550181 -0.226186 -0.152432 11 6 0 -0.892478 -1.580429 0.255441 12 6 0 -1.404840 0.801804 0.992784 13 6 0 -3.031914 -0.458062 -0.478802 14 6 0 -0.804408 -2.536401 -0.938008 15 6 0 0.471520 -1.408344 0.874419 16 6 0 -3.957969 -0.864481 0.476861 17 6 0 -3.518058 -0.274835 -1.772118 18 6 0 2.642584 -0.990286 1.071789 19 6 0 -5.295655 -1.082358 0.208404 20 6 0 -4.853718 -0.481098 -2.094471 21 6 0 -3.089149 2.662022 1.353782 22 6 0 2.397835 -1.348098 2.366198 23 6 0 -5.720262 -0.881232 -1.093543 24 6 0 3.937128 -0.570120 0.504538 25 6 0 -2.655608 3.746362 -0.377887 26 6 0 5.120668 -0.636220 1.247369 27 6 0 3.989591 -0.091556 -0.808288 28 6 0 6.324539 -0.230107 0.700028 29 6 0 5.189444 0.316198 -1.365549 30 6 0 6.364496 0.249922 -0.612533 31 6 0 7.610703 0.671252 -1.184025 32 1 0 -1.541914 -2.019586 1.017021 33 1 0 -0.345653 1.026703 1.126242 34 1 0 -1.811775 0.414559 1.925206 35 1 0 -0.142166 -2.124441 -1.698775 36 1 0 -1.790169 -2.697952 -1.378301 37 1 0 -0.409416 -3.502338 -0.615962 38 1 0 -1.040492 1.204228 -1.362700 39 1 0 -2.815918 0.030277 -2.537550 40 1 0 -5.977902 -1.396748 0.987567 41 1 0 -5.224074 -0.337078 -3.102018 42 1 0 -3.493213 2.294115 2.286062 43 1 0 3.083718 -1.388982 3.198411 44 1 0 -2.683380 4.505142 -1.146715 45 1 0 5.108750 -1.015522 2.262764 46 1 0 3.072991 -0.043823 -1.382715 47 1 0 7.237132 -0.285563 1.282055 48 1 0 5.221877 0.687737 -2.383271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416280 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628547 4.258001 6.293799 0.000000 5 N 5.099218 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705323 3.122457 4.784738 7 N 5.971792 4.709160 6.520019 2.792880 1.353061 8 N 7.173332 4.928728 6.355563 4.797117 2.186860 9 N 9.348712 12.794778 15.771952 9.517027 11.019187 10 C 3.870988 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355928 2.390868 3.841100 12 C 3.691360 2.938084 6.376877 2.406277 1.451610 13 C 5.019702 2.367564 4.130835 2.419275 2.910166 14 C 3.908878 4.111512 6.391805 2.806186 5.027549 15 C 1.748212 4.124048 7.824825 3.030998 4.306090 16 C 5.219907 1.355589 3.584306 3.731101 3.451996 17 C 6.257886 3.611494 3.608715 2.749516 3.664705 18 C 2.536378 6.223686 9.963737 4.401860 5.642482 19 C 6.516369 2.335213 2.342410 4.863025 4.491016 20 C 7.393018 4.105110 2.352099 4.136722 4.656648 21 C 5.972014 3.775047 6.077469 4.213067 1.341063 22 C 1.717333 5.979624 10.134284 5.148944 5.875995 23 C 7.477733 3.587340 1.340824 4.990483 4.980143 24 C 3.983455 7.599890 11.123984 5.187704 6.581996 25 C 7.105375 5.335499 6.583578 4.034643 2.089913 26 C 4.708383 8.689287 12.424109 6.557314 7.722835 27 C 4.970609 8.015409 11.062571 4.887661 6.626357 28 C 6.081071 9.958836 13.526682 7.471869 8.727457 29 C 6.287751 9.374803 12.282856 6.053272 7.770505 30 C 6.763470 10.270548 13.466285 7.258641 8.752099 31 C 8.193880 11.663871 14.730359 8.484796 9.987243 32 H 2.772095 2.336314 6.047746 3.301753 4.109666 33 H 3.316588 3.871643 7.430924 2.586452 2.073617 34 H 3.412151 2.283809 6.344819 3.351883 2.059544 35 H 4.371213 4.959768 6.956342 2.513383 5.186005 36 H 4.780915 3.942155 5.466440 3.089465 5.179009 37 H 3.808037 4.623010 7.074197 3.836100 5.939946 38 H 5.232234 4.594775 6.396432 0.976045 2.459533 39 H 6.472757 4.486319 4.493435 2.330192 3.869903 40 H 6.911908 2.573242 2.606734 5.833754 5.187006 41 H 8.350654 5.187911 2.590514 4.760500 5.457608 42 H 5.866592 3.401084 6.105781 4.884755 2.130107 43 H 2.453444 6.790889 11.092438 6.193326 6.702863 44 H 8.044875 6.337300 7.074837 4.632485 3.131079 45 H 4.439776 8.667339 12.658923 7.060058 7.987539 46 H 4.895007 7.392152 10.139801 3.947875 5.952587 47 H 6.782489 10.818820 14.519683 8.513861 9.642872 48 H 7.109291 9.848836 12.403139 6.198710 8.058412 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606619 10.640026 12.606897 0.000000 10 C 3.216681 2.982711 4.496955 10.349890 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547740 2.433840 3.607640 10.364651 1.545770 13 C 4.662615 3.414852 4.395579 11.798537 1.534867 14 C 3.024353 5.387506 7.022748 10.091628 2.551549 15 C 1.293372 4.906007 6.490544 8.862262 2.557185 16 C 5.503367 4.284756 4.648960 12.889419 2.569216 17 C 5.496463 3.706553 4.730305 12.203349 2.549174 18 C 1.379944 5.997646 7.738432 6.860809 4.434167 19 C 6.833880 5.204266 5.194801 14.190370 3.858991 20 C 6.829040 4.725097 5.264766 13.560277 3.840554 21 C 6.024520 2.196521 1.320054 12.195748 3.602616 22 C 2.309579 6.497139 7.943004 7.766670 4.815497 23 C 7.382332 5.362223 5.460624 14.471752 4.324852 24 C 2.457185 6.696864 8.571194 5.386514 5.537190 25 C 6.389260 1.319905 1.353287 11.668195 4.129642 26 C 3.741227 7.889604 9.654183 4.826546 6.828456 27 C 2.830046 6.464141 8.520404 4.829514 5.580085 28 C 4.874757 8.733850 10.565398 3.505536 7.920727 29 C 4.213303 7.466120 9.536837 3.508047 6.869381 30 C 5.067518 8.547975 10.515005 2.591444 7.942323 31 C 6.467559 9.675828 11.647870 1.157166 9.262364 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927065 2.737090 4.160666 9.380647 2.157689 34 H 4.017199 3.305957 3.916625 11.038405 2.189878 35 H 2.791850 5.289301 7.165928 9.303382 2.824368 36 H 4.060107 5.511328 6.982414 11.051297 2.769472 37 H 3.260342 6.392718 7.981139 10.143947 3.499911 38 H 3.774060 1.948026 4.079963 9.663156 1.941808 39 H 5.275916 3.568218 4.980936 11.509330 2.712315 40 H 7.561086 6.033645 5.737535 15.024118 4.719589 41 H 7.577489 5.307969 5.861070 13.982488 4.712732 42 H 6.367764 3.225841 2.147864 12.796035 4.009182 43 H 3.351606 7.358442 8.687287 7.734499 5.835517 44 H 7.101839 2.100456 2.148729 11.838260 4.965703 45 H 4.101078 8.320018 9.929538 5.628078 7.127243 46 H 2.447081 5.699246 7.841327 5.649219 4.787544 47 H 5.840710 9.693047 11.449672 3.485115 8.903828 48 H 4.842164 7.581267 9.713757 3.489397 7.188371 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839546 4.480426 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427128 5.906566 4.279195 2.219739 19 C 4.431507 4.393605 2.446737 4.857963 5.814651 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429183 22 C 3.916048 4.579157 6.194220 4.752284 2.437154 23 C 5.061238 5.080181 2.790016 5.189354 6.518350 24 C 4.940432 5.536893 7.038968 5.331920 3.584671 25 C 5.646630 3.480457 4.222437 6.573720 6.157776 26 C 6.167121 6.686927 8.335227 6.594929 4.727562 27 C 5.213718 5.756894 7.038780 5.382984 4.116097 28 C 7.355703 7.803451 9.433177 7.669683 5.972979 29 C 6.573780 7.020123 8.305211 6.651795 5.500028 30 C 7.534404 7.952622 9.423994 7.698228 6.299844 31 C 8.913261 9.275535 10.725577 9.009088 7.715558 32 H 1.092992 2.824822 2.626013 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104926 35 H 2.162840 4.171540 3.551872 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757182 39 H 3.754303 3.879388 2.126869 3.632154 4.951607 40 H 5.141136 5.074106 3.422019 5.636637 6.450425 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605359 43 H 4.950541 5.459990 7.196490 5.791723 3.496410 44 H 6.496733 4.463948 5.020058 7.290913 7.000549 45 H 6.353204 6.880580 8.607982 6.893726 4.856512 46 H 4.557374 5.138974 6.185347 4.630867 3.704622 47 H 8.295853 8.714914 10.420349 8.640678 6.870247 48 H 7.035106 7.438020 8.547803 6.985698 6.129600 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822989 0.000000 19 C 1.381645 2.781082 7.985584 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310492 6.802325 4.494546 4.988322 22 C 6.648287 7.298995 1.365074 7.994778 8.557703 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900632 7.800651 1.474503 9.251723 9.167429 25 C 4.866890 4.342548 7.253153 5.534449 5.064560 26 C 9.114134 9.158356 2.509401 10.477514 10.520473 27 C 8.087814 7.571482 2.481297 9.393144 8.944838 28 C 10.304475 10.148409 3.777946 11.661773 11.525001 29 C 9.405512 8.737002 3.759523 10.694419 10.101095 30 C 10.439443 9.964180 4.269390 11.764695 11.339262 31 C 11.787756 11.184375 5.703649 13.099164 12.550642 32 H 2.731915 3.837785 4.309580 3.952573 4.797538 33 H 4.128813 4.489837 3.605658 5.458304 5.741873 34 H 2.887870 4.129996 4.747970 4.162402 5.119904 35 H 4.569600 3.850073 4.088663 5.593006 5.005584 36 H 3.391548 3.002030 5.344938 4.173274 3.848724 37 H 4.554644 4.627864 4.298094 5.514637 5.573662 38 H 4.021842 2.914375 4.930281 5.079691 4.232789 39 H 3.345376 1.082579 6.622999 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669596 4.803014 7.064683 4.355001 5.361143 43 H 7.567515 8.338520 2.208184 8.902138 9.583410 44 H 5.752689 4.892443 7.967896 6.315100 5.520073 45 H 9.242167 9.552523 2.738802 10.605494 10.886775 46 H 7.318873 6.606581 2.665639 8.581635 7.970604 47 H 11.238940 11.180438 4.653033 12.603903 12.554992 48 H 9.739575 8.813996 4.626657 10.975815 10.147276 21 22 23 24 25 21 C 0.000000 22 C 6.871174 0.000000 23 C 5.046464 8.836926 0.000000 24 C 7.780523 2.537805 9.793663 0.000000 25 C 2.088642 7.682500 5.596329 7.929368 0.000000 26 C 8.848210 3.028593 11.093497 1.398904 9.072980 27 C 7.897170 3.766955 9.746086 1.398316 7.685931 28 C 9.869616 4.409652 12.195003 2.419412 9.880144 29 C 9.024010 4.948626 10.978593 2.418901 8.618953 30 C 9.952689 5.211613 12.147109 2.795073 9.676902 31 C 11.175440 6.622375 13.421364 4.229350 10.747247 32 H 4.942145 4.218151 4.817564 5.690650 6.035913 33 H 3.202001 3.834566 6.119974 4.612871 3.872317 34 H 2.647508 4.585003 5.105701 6.003148 4.137294 35 H 6.396330 4.855751 5.746914 4.889902 6.521386 36 H 6.154750 5.777781 4.339031 6.393331 6.578678 37 H 7.004298 4.627600 5.941663 5.361518 7.592478 38 H 3.701544 5.678128 5.130481 5.604605 3.168739 39 H 4.705656 7.289024 3.369156 7.430910 4.301062 40 H 4.995260 8.488577 2.159434 9.961147 6.273251 41 H 5.779849 9.434884 2.139224 9.848309 5.540071 42 H 1.080634 6.926512 5.144347 8.160125 3.147575 43 H 7.610360 1.079206 9.807586 2.942073 8.491262 44 H 3.132766 8.509977 6.183729 8.503885 1.080562 45 H 9.030843 2.733197 11.338003 2.159268 9.483346 46 H 7.265121 4.026328 8.837769 2.141366 6.942048 47 H 10.738970 5.071799 13.186824 3.402283 10.811019 48 H 9.323976 5.888744 11.129037 3.401798 8.685133 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419401 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135683 8.073649 7.512903 8.385549 33 H 5.714951 4.877217 6.800933 6.111558 6.975158 34 H 7.044315 6.433039 8.253258 7.736654 8.562631 35 H 6.212246 4.690097 7.152694 5.873145 7.011004 36 H 7.674930 6.365834 8.732594 7.602649 8.704879 37 H 6.501421 5.569712 7.601676 6.818383 7.743730 38 H 6.939713 5.223807 7.781764 6.292910 7.503819 39 H 8.818120 7.022830 9.700395 8.095750 9.382641 40 H 11.127630 10.211735 12.360978 11.540405 12.554148 41 H 11.225878 9.498057 12.158843 10.577498 11.867479 42 H 9.157767 8.441491 10.260382 9.624705 10.476402 43 H 2.919312 4.307848 4.252979 5.307678 5.288932 44 H 9.647197 8.110037 10.342903 8.920566 10.012807 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292604 3.274576 0.000000 34 H 9.925538 2.612027 1.778364 0.000000 35 H 8.257593 3.057096 4.236961 4.729414 0.000000 36 H 9.988277 2.501875 4.715126 4.538871 1.774128 37 H 9.058911 2.479464 4.852994 4.875062 1.772712 38 H 8.669439 4.038252 2.590202 3.468253 3.464098 39 H 10.533628 4.296510 4.529729 4.590443 3.534869 40 H 13.915553 4.479596 6.133072 4.638600 6.465429 41 H 13.016410 5.775432 6.598262 6.122232 5.566825 42 H 11.746154 4.901637 3.585895 2.547583 6.828768 43 H 6.629020 5.152921 4.678676 5.370257 5.910132 44 H 10.984910 6.968269 4.767687 5.189341 7.121370 45 H 4.580976 6.840420 5.934044 7.074797 6.670503 46 H 4.598004 5.564146 4.373559 5.917212 3.842668 47 H 2.671442 8.952582 7.697074 9.098711 8.168284 48 H 2.673004 8.039929 6.590067 8.252871 6.095067 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136758 4.686483 2.431167 0.000000 40 H 4.982727 6.165456 6.055315 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422511 7.178469 4.529587 5.371305 4.634894 43 H 6.812816 5.587280 6.673648 8.349925 9.327424 44 H 7.261957 8.341004 3.693476 4.687900 7.088113 45 H 7.980163 6.702348 7.475591 9.324005 11.166257 46 H 5.540283 4.967534 4.298695 6.001532 9.453428 47 H 9.715414 8.509983 8.816647 10.758855 13.264937 48 H 7.851220 7.238203 6.365972 8.066116 11.880348 41 42 43 44 45 41 H 0.000000 42 H 6.241031 0.000000 43 H 10.479566 7.592997 0.000000 44 H 5.807360 4.162743 9.320956 0.000000 45 H 11.662265 9.216724 2.261782 10.139998 0.000000 46 H 8.478401 7.876605 4.774545 7.340612 4.286961 47 H 13.210011 11.081654 4.705401 11.281238 2.454515 48 H 10.520682 10.016782 6.327690 8.865368 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748646 0.0628847 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8423138540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 2 cycles NFock= 2 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 0.000000292 -0.000001387 -0.000001008 2 9 0.000000203 -0.000001131 -0.000000264 3 9 -0.000000038 0.000000400 0.000000022 4 8 -0.000000110 0.000000662 0.000000250 5 7 -0.000000021 -0.000000476 0.000001227 6 7 0.000000086 0.000000012 -0.000000642 7 7 -0.000000214 0.000000111 0.000001787 8 7 -0.000000200 -0.000000477 0.000002382 9 7 -0.000000140 0.000001354 -0.000000089 10 6 -0.000000005 0.000000002 0.000000088 11 6 0.000000111 -0.000000162 -0.000000725 12 6 0.000000015 -0.000000593 0.000000604 13 6 0.000000015 0.000000110 0.000000031 14 6 0.000000051 0.000000456 -0.000001266 15 6 0.000000060 -0.000000505 -0.000000700 16 6 0.000000044 -0.000000484 -0.000000063 17 6 -0.000000142 0.000000765 0.000000152 18 6 0.000000214 -0.000000492 -0.000000678 19 6 0.000000062 -0.000000376 -0.000000137 20 6 -0.000000171 0.000000876 0.000000187 21 6 0.000000056 -0.000000992 0.000001765 22 6 0.000000239 -0.000001165 -0.000000895 23 6 -0.000000047 0.000000318 0.000000001 24 6 0.000000036 -0.000000087 -0.000000601 25 6 -0.000000169 0.000000007 0.000002215 26 6 0.000000095 -0.000000407 -0.000000690 27 6 -0.000000045 0.000000585 -0.000000291 28 6 0.000000067 -0.000000026 -0.000000567 29 6 -0.000000116 0.000000954 -0.000000182 30 6 -0.000000031 0.000000671 -0.000000352 31 6 -0.000000227 0.000000956 -0.000000141 32 1 0.000000170 -0.000000635 -0.000000935 33 1 0.000000018 -0.000000645 0.000000636 34 1 0.000000134 -0.000001153 0.000000407 35 1 -0.000000027 0.000000908 -0.000001100 36 1 0.000000020 0.000000652 -0.000001281 37 1 0.000000121 0.000000307 -0.000001823 38 1 -0.000000166 0.000000687 0.000000787 39 1 -0.000000205 0.000001217 0.000000283 40 1 0.000000145 -0.000000835 -0.000000242 41 1 -0.000000225 0.000001417 0.000000279 42 1 0.000000051 -0.000001421 0.000001584 43 1 0.000000314 -0.000001595 -0.000000949 44 1 -0.000000332 0.000000495 0.000002707 45 1 0.000000224 -0.000000945 -0.000000889 46 1 -0.000000096 0.000000858 -0.000000233 47 1 0.000000104 -0.000000302 -0.000000654 48 1 -0.000000221 0.000001511 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002707 RMS 0.000000738 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 0.000000052 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= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.45317781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 -0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 -0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 -0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 -0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A27 2.14193 -0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11084 0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 -0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 -0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 0.00000 0.00000 -0.00000 -0.00000 2.14369 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12367 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00001 0.00001 3.13134 D5 -2.80331 0.00000 0.00000 -0.00000 -0.00000 -2.80332 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39996 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 0.00000 0.00000 0.00000 0.00000 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3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 -0.00000 0.00000 0.00001 0.00001 -0.90061 D31 1.26410 0.00000 0.00000 0.00001 0.00001 1.26411 D32 -2.97024 -0.00000 0.00000 0.00001 0.00001 -2.97023 D33 -2.96997 -0.00000 0.00000 0.00001 0.00001 -2.96996 D34 -0.80524 0.00000 0.00000 0.00001 0.00001 -0.80523 D35 1.24360 -0.00000 0.00000 0.00001 0.00001 1.24361 D36 1.19270 0.00000 0.00000 0.00001 0.00001 1.19271 D37 -2.92576 0.00000 0.00000 0.00001 0.00001 -2.92575 D38 -0.87691 -0.00000 0.00000 0.00001 0.00001 -0.87691 D39 1.17505 0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 0.00000 0.00000 0.00000 0.00000 -3.01251 D42 -3.05806 -0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 -0.00000 0.00000 0.00000 0.00000 1.13938 D44 -0.96244 -0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14710 0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 0.00000 0.00000 0.00001 0.00001 -3.08591 D49 0.06223 0.00000 0.00000 0.00001 0.00001 0.06223 D50 1.13955 -0.00000 0.00000 0.00001 0.00001 1.13956 D51 -1.99548 -0.00000 0.00000 0.00001 0.00001 -1.99548 D52 -0.97790 0.00000 0.00000 0.00001 0.00001 -0.97789 D53 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 D54 1.12322 -0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 -0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 -0.00000 0.00000 0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07202 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01847 D60 -3.11947 -0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 0.00000 0.00000 -1.02899 D63 1.94740 -0.00000 0.00000 0.00001 0.00001 1.94741 D64 -1.22154 -0.00000 0.00000 0.00001 0.00001 -1.22153 D65 -2.15747 -0.00000 0.00000 0.00001 0.00001 -2.15746 D66 0.95678 0.00000 0.00000 0.00001 0.00001 0.95679 D67 -0.09107 -0.00000 0.00000 0.00001 0.00001 -0.09107 D68 3.02318 0.00000 0.00000 0.00001 0.00001 3.02319 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D71 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13307 0.00000 0.00000 -0.00001 -0.00001 -3.13307 D87 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13786 D88 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D89 -3.02419 -0.00000 0.00000 -0.00009 -0.00009 -3.02427 D90 0.11830 -0.00000 0.00000 -0.00009 -0.00009 0.11821 D91 0.12377 -0.00000 0.00000 -0.00009 -0.00009 0.12368 D92 -3.01694 -0.00000 0.00000 -0.00009 -0.00009 -3.01702 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D102 0.01479 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D103 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12770 D105 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D111 3.13059 0.00000 0.00000 0.00001 0.00001 3.13060 D112 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D120 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.255331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741698 -1.756100 2.566244 2 9 0 -3.543377 -1.064380 1.751923 3 9 0 -7.013227 -1.084937 -1.384327 4 8 0 -0.862909 0.247604 -1.285240 5 7 0 -2.102846 2.038664 0.692636 6 7 0 1.537946 -1.033569 0.245854 7 7 0 -1.813315 2.731627 -0.432863 8 7 0 -3.461649 3.752064 0.709164 9 7 0 8.616639 1.011371 -1.643847 10 6 0 -1.550179 -0.226191 -0.152440 11 6 0 -0.892481 -1.580439 0.255421 12 6 0 -1.404824 0.801793 0.992779 13 6 0 -3.031915 -0.458057 -0.478803 14 6 0 -0.804413 -2.536402 -0.938035 15 6 0 0.471518 -1.408364 0.874402 16 6 0 -3.957968 -0.864469 0.476865 17 6 0 -3.518064 -0.274827 -1.772116 18 6 0 2.642580 -0.990302 1.071781 19 6 0 -5.295657 -1.082336 0.208416 20 6 0 -4.853728 -0.481081 -2.094462 21 6 0 -3.089126 2.662012 1.353800 22 6 0 2.397830 -1.348135 2.366184 23 6 0 -5.720269 -0.881207 -1.093529 24 6 0 3.937124 -0.570125 0.504537 25 6 0 -2.655600 3.746359 -0.377868 26 6 0 5.120648 -0.636134 1.247402 27 6 0 3.989603 -0.091639 -0.808316 28 6 0 6.324518 -0.230012 0.700066 29 6 0 5.189456 0.316123 -1.365573 30 6 0 6.364491 0.249935 -0.612525 31 6 0 7.610697 0.671275 -1.184011 32 1 0 -1.541919 -2.019600 1.016998 33 1 0 -0.345635 1.026688 1.126228 34 1 0 -1.811751 0.414545 1.925203 35 1 0 -0.142169 -2.124439 -1.698798 36 1 0 -1.790174 -2.697945 -1.378331 37 1 0 -0.409426 -3.502344 -0.615996 38 1 0 -1.040494 1.204227 -1.362706 39 1 0 -2.815927 0.030279 -2.537552 40 1 0 -5.977902 -1.396720 0.987582 41 1 0 -5.224088 -0.337059 -3.102007 42 1 0 -3.493182 2.294100 2.286082 43 1 0 3.083712 -1.389037 3.198396 44 1 0 -2.683377 4.505141 -1.146693 45 1 0 5.108718 -1.015366 2.262824 46 1 0 3.073015 -0.043973 -1.382769 47 1 0 7.237098 -0.285396 1.282120 48 1 0 5.221901 0.687599 -2.383318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416273 0.000000 3 F 8.729052 4.677215 0.000000 4 O 4.628555 4.258001 6.293799 0.000000 5 N 5.099223 3.581355 6.179199 2.942334 0.000000 6 N 2.557395 5.299909 8.705325 3.122460 4.784725 7 N 5.971803 4.709148 6.520010 2.792881 1.353061 8 N 7.173336 4.928707 6.355548 4.797117 2.186860 9 N 9.348714 12.794764 15.771955 9.517025 11.019158 10 C 3.870991 2.881319 5.665676 1.407145 2.479750 11 C 2.835718 3.087570 6.355929 2.390869 3.841099 12 C 3.691364 2.938080 6.376878 2.406276 1.451609 13 C 5.019700 2.367564 4.130835 2.419274 2.910164 14 C 3.908875 4.111526 6.391815 2.806183 5.027548 15 C 1.748212 4.124045 7.824824 3.031003 4.306087 16 C 5.219901 1.355589 3.584306 3.731101 3.451988 17 C 6.257884 3.611493 3.608715 2.749515 3.664708 18 C 2.536379 6.223676 9.963736 4.401864 5.642469 19 C 6.516362 2.335213 2.342410 4.863025 4.491008 20 C 7.393013 4.105110 2.352099 4.136721 4.656649 21 C 5.972014 3.775029 6.077461 4.213067 1.341063 22 C 1.717332 5.979613 10.134278 5.148951 5.875989 23 C 7.477727 3.587340 1.340824 4.990483 4.980139 24 C 3.983456 7.599879 11.123985 5.187707 6.581975 25 C 7.105384 5.335482 6.583562 4.034643 2.089913 26 C 4.708383 8.689262 12.424104 6.557303 7.722770 27 C 4.970611 8.015413 11.062581 4.887679 6.626385 28 C 6.081072 9.958812 13.526679 7.471858 8.727394 29 C 6.287753 9.374804 12.282865 6.053285 7.770523 30 C 6.763471 10.270535 13.466288 7.258640 8.752073 31 C 8.193882 11.663858 14.730362 8.484795 9.987215 32 H 2.772094 2.336321 6.047741 3.301752 4.109666 33 H 3.316602 3.871642 7.430924 2.586449 2.073617 34 H 3.412146 2.283807 6.344824 3.351882 2.059544 35 H 4.371210 4.959780 6.956357 2.513382 5.186004 36 H 4.780912 3.942175 5.466453 3.089458 5.179009 37 H 3.808031 4.623025 7.074205 3.836098 5.939946 38 H 5.232245 4.594770 6.396427 0.976045 2.459534 39 H 6.472757 4.486319 4.493435 2.330193 3.869911 40 H 6.911900 2.573243 2.606734 5.833753 5.186995 41 H 8.350650 5.187911 2.590514 4.760500 5.457612 42 H 5.866586 3.401064 6.105777 4.884754 2.130107 43 H 2.453443 6.790877 11.092431 6.193335 6.702862 44 H 8.044886 6.337282 7.074817 4.632485 3.131079 45 H 4.439776 8.667305 12.658914 7.060041 7.987443 46 H 4.895009 7.392169 10.139817 3.947914 5.952664 47 H 6.782489 10.818788 14.519675 8.513843 9.642784 48 H 7.109293 9.848845 12.403153 6.198732 8.058460 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.936345 2.250005 0.000000 9 N 7.606619 10.640004 12.606867 0.000000 10 C 3.216677 2.982710 4.496953 10.349881 0.000000 11 C 2.491210 4.462688 5.936505 10.037333 1.559778 12 C 3.547724 2.433840 3.607639 10.364624 1.545770 13 C 4.662614 3.414847 4.395572 11.798532 1.534867 14 C 3.024358 5.387505 7.022746 10.091635 2.551549 15 C 1.293373 4.906009 6.490540 8.862262 2.557185 16 C 5.503365 4.284746 4.648943 12.889412 2.569216 17 C 5.496465 3.706553 4.730305 12.203351 2.549174 18 C 1.379944 5.997642 7.738419 6.860810 4.434164 19 C 6.833879 5.204254 5.194782 14.190366 3.858991 20 C 6.829042 4.725094 5.264762 13.560282 3.840554 21 C 6.024505 2.196521 1.320054 12.195714 3.602615 22 C 2.309579 6.497142 7.942999 7.766673 4.815496 23 C 7.382333 5.362215 5.460611 14.471753 4.324852 24 C 2.457185 6.696853 8.571174 5.386515 5.537184 25 C 6.389254 1.319905 1.353287 11.668172 4.129639 26 C 3.741232 7.889547 9.654108 4.826546 6.828437 27 C 2.830041 6.464182 8.520443 4.829514 5.580095 28 C 4.874760 8.733794 10.565324 3.505536 7.920709 29 C 4.213299 7.466150 9.536867 3.508047 6.869386 30 C 5.067518 8.547958 10.514979 2.591444 7.942316 31 C 6.467559 9.675809 11.647842 1.157166 9.262356 32 H 3.324528 4.974928 6.090339 10.929921 2.141021 33 H 2.927045 2.737091 4.160668 9.380613 2.157689 34 H 4.017178 3.305957 3.916624 11.038372 2.189878 35 H 2.791854 5.289300 7.165927 9.303388 2.824369 36 H 4.060111 5.511324 6.982412 11.051302 2.769472 37 H 3.260351 6.392717 7.981136 10.143961 3.499912 38 H 3.774062 1.948028 4.079964 9.663149 1.941807 39 H 5.275919 3.568225 4.980944 11.509336 2.712315 40 H 7.561085 6.033631 5.737510 15.024112 4.719589 41 H 7.577492 5.307969 5.861070 13.982496 4.712732 42 H 6.367744 3.225840 2.147865 12.795996 4.009179 43 H 3.351606 7.358450 8.687286 7.734505 5.835518 44 H 7.101836 2.100456 2.148729 11.838241 4.965700 45 H 4.101088 8.319929 9.929423 5.628077 7.127216 46 H 2.447070 5.699341 7.841422 5.649219 4.787571 47 H 5.840715 9.692965 11.449565 3.485115 8.903803 48 H 4.842158 7.581331 9.713826 3.489397 7.188386 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525075 2.529862 0.000000 14 C 1.531653 3.902830 3.080937 0.000000 15 C 1.507727 2.901631 3.874053 2.487046 0.000000 16 C 3.155766 3.092110 1.391419 3.839558 4.480424 17 C 3.564999 3.642738 1.393762 3.629643 4.919932 18 C 3.675780 4.427112 5.906563 4.279199 2.219740 19 C 4.431510 4.393604 2.446737 4.857976 5.814649 20 C 4.735189 4.803307 2.435136 4.686002 6.167029 21 C 4.902048 2.535276 3.618914 6.123392 5.429177 22 C 3.916047 4.579149 6.194217 4.752284 2.437154 23 C 5.061238 5.080181 2.790017 5.189363 6.518349 24 C 4.940433 5.536872 7.038965 5.331927 3.584672 25 C 5.646629 3.480457 4.222430 6.573717 6.157776 26 C 6.167127 6.686872 8.335214 6.594961 4.727566 27 C 5.213713 5.756909 7.038789 5.382962 4.116094 28 C 7.355707 7.803398 9.433164 7.669711 5.972982 29 C 6.573775 7.020130 8.305218 6.651778 5.500026 30 C 7.534404 7.952597 9.423990 7.698235 6.299845 31 C 8.913261 9.275509 10.725573 9.009094 7.715559 32 H 1.092992 2.824826 2.626009 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143340 2.580820 34 H 2.759201 1.088562 2.833634 4.233315 3.104915 35 H 2.162840 4.171537 3.551880 1.089514 2.740572 36 H 2.173435 4.244859 2.714437 1.091641 3.442830 37 H 2.164816 4.701550 4.020442 1.092139 2.717002 38 H 3.224067 2.417229 2.740480 3.772053 3.757188 39 H 3.754298 3.879392 2.126869 3.632147 4.951608 40 H 5.141140 5.074104 3.422019 5.636653 6.450423 41 H 5.619710 5.714108 3.420740 5.390121 7.028474 42 H 5.089134 2.874170 3.928323 6.399856 5.605348 43 H 4.950540 5.459985 7.196486 5.791721 3.496410 44 H 6.496732 4.463947 5.020049 7.290910 7.000552 45 H 6.353217 6.880502 8.607963 6.893778 4.856521 46 H 4.557362 5.139026 6.185369 4.630814 3.704615 47 H 8.295860 8.714844 10.420330 8.640719 6.870252 48 H 7.035098 7.438048 8.547817 6.985663 6.129596 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628498 6.822990 0.000000 19 C 1.381645 2.781082 7.985580 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736305 4.310494 6.802307 4.494533 4.988323 22 C 6.648280 7.298994 1.365074 7.994771 8.557700 23 C 2.360535 2.382831 8.639312 1.384127 1.383062 24 C 7.900626 7.800653 1.474503 9.251719 9.167432 25 C 4.866875 4.342546 7.253148 5.534431 5.064554 26 C 9.114118 9.158351 2.509403 10.477500 10.520470 27 C 8.087820 7.571494 2.481296 9.393151 8.944850 28 C 10.304459 10.148405 3.777947 11.661760 11.524999 29 C 9.405516 8.737013 3.759524 10.694425 10.101106 30 C 10.439436 9.964182 4.269391 11.764691 11.339266 31 C 11.787749 11.184378 5.703650 13.099160 12.550647 32 H 2.731915 3.837777 4.309581 3.952571 4.797531 33 H 4.128813 4.489838 3.605640 5.458304 5.741873 34 H 2.887872 4.130001 4.747946 4.162405 5.119910 35 H 4.569613 3.850079 4.088667 5.593021 5.005594 36 H 3.391565 3.002027 5.344942 4.173292 3.848726 37 H 4.554654 4.627862 4.298102 5.514649 5.573662 38 H 4.021838 2.914373 4.930285 5.079686 4.232787 39 H 3.345376 1.082579 6.623003 3.863588 2.147196 40 H 2.150408 3.863338 8.630468 1.082310 3.406047 41 H 3.832695 2.164024 8.929260 3.394033 1.083077 42 H 3.669585 4.803017 7.064659 4.354989 5.361145 43 H 7.567507 8.338519 2.208185 8.902128 9.583407 44 H 5.752673 4.892439 7.967895 6.315080 5.520064 45 H 9.242144 9.552513 2.738805 10.605476 10.886769 46 H 7.318892 6.606603 2.665638 8.581651 7.970622 47 H 11.238917 11.180428 4.653034 12.603884 12.554986 48 H 9.739587 8.814013 4.626657 10.975827 10.147293 21 22 23 24 25 21 C 0.000000 22 C 6.871163 0.000000 23 C 5.046458 8.836921 0.000000 24 C 7.780498 2.537805 9.793663 0.000000 25 C 2.088642 7.682502 5.596315 7.929356 0.000000 26 C 8.848135 3.028591 11.093490 1.398905 9.072915 27 C 7.897198 3.766959 9.746096 1.398316 7.685976 28 C 9.869542 4.409652 12.194997 2.419412 9.880080 29 C 9.024029 4.948631 10.978602 2.418901 8.618989 30 C 9.952659 5.211616 12.147110 2.795074 9.676884 31 C 11.175408 6.622378 13.421366 4.229351 10.747226 32 H 4.942143 4.218150 4.817559 5.690651 6.035910 33 H 3.202002 3.834563 6.119974 4.612845 3.872319 34 H 2.647507 4.584984 5.105706 6.003119 4.137294 35 H 6.396329 4.855751 5.746928 4.889909 6.521385 36 H 6.154750 5.777781 4.339043 6.393337 6.578673 37 H 7.004297 4.627602 5.941671 5.361530 7.592476 38 H 3.701545 5.678137 5.130477 5.604606 3.168740 39 H 4.705664 7.289027 3.369156 7.430915 4.301068 40 H 4.995243 8.488568 2.159433 9.961142 6.273230 41 H 5.779853 9.434883 2.139224 9.848314 5.540069 42 H 1.080634 6.926494 5.144343 8.160095 3.147575 43 H 7.610353 1.079206 9.807579 2.942075 8.491270 44 H 3.132766 8.509983 6.183712 8.503878 1.080562 45 H 9.030730 2.733192 11.337993 2.159269 9.483244 46 H 7.265201 4.026334 8.837786 2.141365 6.942151 47 H 10.738866 5.071797 13.186814 3.402283 10.810924 48 H 9.324029 5.888749 11.129052 3.401798 8.685209 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808588 6.135678 8.073655 7.512899 8.385550 33 H 5.714885 4.877233 6.800871 6.111563 6.975127 34 H 7.044254 6.433045 8.253199 7.736653 8.562599 35 H 6.212277 4.690071 7.152723 5.873125 7.011010 36 H 7.674960 6.365813 8.732620 7.602631 8.704885 37 H 6.501472 5.569681 7.601722 6.818360 7.743744 38 H 6.939688 5.223838 7.781739 6.292933 7.503815 39 H 8.818118 7.022845 9.700395 8.095764 9.382647 40 H 11.127615 10.211740 12.360963 11.540409 12.554142 41 H 11.225879 9.498070 12.158845 10.577511 11.867487 42 H 9.157686 8.441512 10.260304 9.624717 10.476367 43 H 2.919307 4.307857 4.252977 5.307687 5.288938 44 H 9.647135 8.110089 10.342842 8.920610 10.012794 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083816 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790589 0.000000 33 H 8.292572 3.274583 0.000000 34 H 9.925506 2.612032 1.778364 0.000000 35 H 8.257600 3.057097 4.236953 4.729412 0.000000 36 H 9.988282 2.501876 4.715124 4.538876 1.774128 37 H 9.058924 2.479463 4.852993 4.875062 1.772712 38 H 8.669433 4.038251 2.590201 3.468254 3.464096 39 H 10.533634 4.296501 4.529730 4.590448 3.534869 40 H 13.915547 4.479597 6.133071 4.638602 6.465446 41 H 13.016418 5.775423 6.598263 6.122237 5.566832 42 H 11.746116 4.901634 3.585896 2.547581 6.828766 43 H 6.629025 5.152919 4.678678 5.370241 5.910130 44 H 10.984894 6.968266 4.767688 5.189341 7.121369 45 H 4.580974 6.840435 5.933954 7.074711 6.670555 46 H 4.598004 5.564135 4.373619 5.917251 3.842606 47 H 2.671442 8.952591 7.696993 9.098634 8.168325 48 H 2.673004 8.039921 6.590095 8.252889 6.095028 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973564 4.807039 0.000000 39 H 3.136745 4.686475 2.431168 0.000000 40 H 4.982749 6.165471 6.055310 4.945804 0.000000 41 H 4.509612 6.275368 4.785727 2.500557 4.291370 42 H 6.422513 7.178466 4.529587 5.371313 4.634878 43 H 6.812815 5.587277 6.673661 8.349928 9.327412 44 H 7.261950 8.341002 3.693476 4.687905 7.088088 45 H 7.980213 6.702431 7.475551 9.324001 11.166236 46 H 5.540234 4.967461 4.298762 6.001556 9.453443 47 H 9.715453 8.510048 8.816609 10.758850 13.264917 48 H 7.851185 7.238155 6.366014 8.066135 11.880359 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479565 7.592981 0.000000 44 H 5.807354 4.162743 9.320969 0.000000 45 H 11.662264 9.216605 2.261764 10.139899 0.000000 46 H 8.478419 7.876674 4.774556 7.340723 4.286962 47 H 13.210011 11.081545 4.705396 11.281144 2.454513 48 H 10.520699 10.016827 6.327701 8.865455 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748649 0.0628848 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8430406091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3651 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2294 2158. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000204 -0.000001328 -0.000000956 2 9 0.000000185 -0.000001150 -0.000000257 3 9 -0.000000175 0.000000371 -0.000000042 4 8 -0.000000049 0.000000604 0.000000122 5 7 -0.000000184 -0.000000349 0.000001514 6 7 0.000000023 -0.000000126 -0.000000577 7 7 -0.000000187 0.000000128 0.000001550 8 7 -0.000000055 -0.000000609 0.000002384 9 7 -0.000000270 0.000001226 -0.000000025 10 6 -0.000000019 -0.000000062 0.000000159 11 6 0.000000091 -0.000000205 -0.000000766 12 6 0.000000070 -0.000000632 0.000000546 13 6 -0.000000130 0.000000038 -0.000000022 14 6 0.000000033 0.000000433 -0.000001316 15 6 0.000000332 -0.000000424 -0.000000736 16 6 0.000000202 -0.000000449 -0.000000114 17 6 -0.000000151 0.000000809 0.000000164 18 6 0.000000018 -0.000000455 -0.000000725 19 6 -0.000000033 -0.000000408 -0.000000166 20 6 -0.000000141 0.000000909 0.000000138 21 6 -0.000000016 -0.000001034 0.000001640 22 6 0.000000270 -0.000001171 -0.000000825 23 6 0.000000128 0.000000309 0.000000137 24 6 0.000000130 -0.000000075 -0.000000511 25 6 -0.000000203 0.000000103 0.000002361 26 6 0.000000207 -0.000000393 -0.000000710 27 6 -0.000000102 0.000000686 -0.000000447 28 6 -0.000000066 -0.000000151 -0.000000504 29 6 -0.000000153 0.000000993 -0.000000154 30 6 -0.000000029 0.000000612 -0.000000306 31 6 -0.000000021 0.000001150 -0.000000283 32 1 0.000000214 -0.000000637 -0.000000901 33 1 0.000000027 -0.000000614 0.000000639 34 1 0.000000090 -0.000001166 0.000000451 35 1 -0.000000047 0.000000920 -0.000001068 36 1 0.000000013 0.000000661 -0.000001271 37 1 0.000000107 0.000000311 -0.000001817 38 1 -0.000000135 0.000000735 0.000000776 39 1 -0.000000185 0.000001238 0.000000318 40 1 0.000000174 -0.000000861 -0.000000209 41 1 -0.000000241 0.000001416 0.000000264 42 1 0.000000033 -0.000001342 0.000001559 43 1 0.000000346 -0.000001586 -0.000000955 44 1 -0.000000331 0.000000492 0.000002713 45 1 0.000000226 -0.000001022 -0.000000895 46 1 -0.000000089 0.000000920 -0.000000208 47 1 0.000000136 -0.000000380 -0.000000650 48 1 -0.000000246 0.000001567 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000046 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= -3.64D-12 DEPred=-4.26D-11 R= 8.55D-02 Trust test= 8.55D-02 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.90837003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Quartic linear search produced a step of -0.52502. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 -0.00000 -0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 -0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 -0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 -0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 -0.00000 0.00000 0.00000 2.63383 R26 2.05888 -0.00000 -0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 -0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R32 2.57962 0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R40 2.64355 0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64243 R42 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 -0.00000 0.00000 2.71039 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 -0.00000 0.00000 1.88077 A3 2.10073 -0.00000 -0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 0.00000 2.27544 A6 1.95870 -0.00000 -0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 -0.00000 0.00000 0.00000 1.79520 A8 1.79332 0.00000 0.00000 0.00000 0.00000 1.79332 A9 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A15 1.94163 -0.00000 -0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 -0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 -0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A22 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89547 -0.00000 0.00000 0.00000 0.00000 1.89547 A25 1.94215 -0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90867 0.00000 -0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 -0.00000 -0.00000 -0.00000 -0.00000 2.14193 A28 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A29 2.03039 0.00000 0.00000 0.00000 0.00000 2.03039 A30 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A31 1.93341 -0.00000 -0.00000 -0.00000 -0.00000 1.93341 A32 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A33 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A34 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A35 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A36 1.98288 0.00000 0.00000 0.00000 0.00000 1.98288 A37 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A38 2.18890 -0.00000 -0.00000 -0.00000 -0.00000 2.18890 A39 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A40 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 -0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 -0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 0.00000 0.00000 0.00000 0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 -0.00000 -0.00000 -0.00000 -0.00000 2.21042 A48 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 A49 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A51 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A52 2.12329 0.00000 0.00000 0.00000 0.00000 2.12329 A53 2.09147 0.00000 -0.00000 0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 -0.00000 0.00000 0.00000 1.92902 A55 2.14369 0.00000 0.00000 0.00000 0.00000 2.14370 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A58 2.11071 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-0.00000 2.10047 A77 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A78 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A79 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A81 2.09232 -0.00000 0.00000 -0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A83 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A84 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00639 -0.00000 -0.00000 0.00000 0.00000 0.00639 D2 3.12367 -0.00000 -0.00000 0.00000 -0.00000 3.12367 D3 -0.00470 0.00000 -0.00000 -0.00000 -0.00000 -0.00470 D4 3.13134 0.00000 -0.00000 -0.00000 -0.00000 3.13133 D5 -2.80332 -0.00000 0.00000 -0.00000 0.00000 -2.80332 D6 -0.72204 0.00000 0.00000 -0.00000 0.00000 -0.72204 D7 1.39996 0.00000 0.00000 -0.00000 0.00000 1.39996 D8 3.11147 0.00000 0.00000 0.00000 0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 -0.00000 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-0.00100 D118 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 -0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 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 0.000027 0.000004 NO Predicted change in Energy=-1.583909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741700 -1.756064 2.566258 2 9 0 -3.543382 -1.064392 1.751919 3 9 0 -7.013219 -1.084959 -1.384345 4 8 0 -0.862906 0.247609 -1.285230 5 7 0 -2.102860 2.038668 0.692636 6 7 0 1.537948 -1.033566 0.245858 7 7 0 -1.813324 2.731630 -0.432863 8 7 0 -3.461661 3.752069 0.709157 9 7 0 8.616646 1.011342 -1.643862 10 6 0 -1.550181 -0.226187 -0.152434 11 6 0 -0.892478 -1.580432 0.255433 12 6 0 -1.404837 0.801799 0.992785 13 6 0 -3.031915 -0.458060 -0.478804 14 6 0 -0.804409 -2.536399 -0.938021 15 6 0 0.471520 -1.408350 0.874412 16 6 0 -3.957969 -0.864480 0.476860 17 6 0 -3.518059 -0.274829 -1.772118 18 6 0 2.642583 -0.990289 1.071785 19 6 0 -5.295656 -1.082354 0.208405 20 6 0 -4.853721 -0.481089 -2.094470 21 6 0 -3.089142 2.662017 1.353795 22 6 0 2.397832 -1.348103 2.366194 23 6 0 -5.720264 -0.881223 -1.093541 24 6 0 3.937128 -0.570122 0.504536 25 6 0 -2.655609 3.746362 -0.377872 26 6 0 5.120660 -0.636178 1.247384 27 6 0 3.989599 -0.091599 -0.808304 28 6 0 6.324531 -0.230064 0.700045 29 6 0 5.189452 0.316155 -1.365564 30 6 0 6.364496 0.249922 -0.612532 31 6 0 7.610703 0.671254 -1.184023 32 1 0 -1.541915 -2.019592 1.017011 33 1 0 -0.345650 1.026697 1.126241 34 1 0 -1.811770 0.414551 1.925207 35 1 0 -0.142167 -2.124436 -1.698786 36 1 0 -1.790170 -2.697946 -1.378315 37 1 0 -0.409418 -3.502338 -0.615979 38 1 0 -1.040494 1.204231 -1.362699 39 1 0 -2.815921 0.030283 -2.537550 40 1 0 -5.977902 -1.396744 0.987568 41 1 0 -5.224078 -0.337066 -3.102016 42 1 0 -3.493203 2.294108 2.286076 43 1 0 3.083714 -1.388991 3.198407 44 1 0 -2.683382 4.505144 -1.146698 45 1 0 5.108735 -1.015444 2.262793 46 1 0 3.073005 -0.043899 -1.382744 47 1 0 7.237117 -0.285485 1.282085 48 1 0 5.221892 0.687661 -2.383299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416275 0.000000 3 F 8.729056 4.677216 0.000000 4 O 4.628545 4.258001 6.293799 0.000000 5 N 5.099213 3.581364 6.179201 2.942334 0.000000 6 N 2.557395 5.299914 8.705324 3.122458 4.784737 7 N 5.971789 4.709156 6.520014 2.792880 1.353061 8 N 7.173325 4.928725 6.355561 4.797118 2.186860 9 N 9.348713 12.794776 15.771954 9.517028 11.019184 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087565 6.355929 2.390868 3.841100 12 C 3.691355 2.938083 6.376877 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910166 14 C 3.908880 4.111514 6.391808 2.806185 5.027549 15 C 1.748212 4.124047 7.824825 3.030998 4.306089 16 C 5.219903 1.355589 3.584306 3.731101 3.451994 17 C 6.257884 3.611494 3.608715 2.749516 3.664706 18 C 2.536379 6.223683 9.963737 4.401860 5.642478 19 C 6.516366 2.335213 2.342410 4.863025 4.491014 20 C 7.393015 4.105110 2.352099 4.136722 4.656648 21 C 5.972006 3.775045 6.077468 4.213069 1.341063 22 C 1.717333 5.979619 10.134282 5.148942 5.875988 23 C 7.477730 3.587340 1.340824 4.990484 4.980141 24 C 3.983455 7.599888 11.123985 5.187705 6.581992 25 C 7.105371 5.335495 6.583573 4.034644 2.089913 26 C 4.708383 8.689278 12.424107 6.557308 7.722809 27 C 4.970610 8.015414 11.062576 4.887671 6.626379 28 C 6.081071 9.958828 13.526681 7.471863 8.727434 29 C 6.287752 9.374807 12.282861 6.053280 7.770525 30 C 6.763471 10.270546 13.466287 7.258642 8.752096 31 C 8.193881 11.663869 14.730361 8.484797 9.987241 32 H 2.772095 2.336315 6.047746 3.301753 4.109666 33 H 3.316584 3.871643 7.430923 2.586451 2.073617 34 H 3.412143 2.283808 6.344820 3.351883 2.059544 35 H 4.371215 4.959770 6.956346 2.513383 5.186005 36 H 4.780917 3.942159 5.466444 3.089463 5.179008 37 H 3.808041 4.623013 7.074200 3.836099 5.939946 38 H 5.232233 4.594773 6.396429 0.976045 2.459534 39 H 6.472755 4.486319 4.493435 2.330193 3.869906 40 H 6.911904 2.573242 2.606734 5.833754 5.187002 41 H 8.350652 5.187911 2.590514 4.760501 5.457609 42 H 5.866582 3.401083 6.105784 4.884756 2.130107 43 H 2.453444 6.790883 11.092435 6.193325 6.702856 44 H 8.044871 6.337295 7.074830 4.632486 3.131080 45 H 4.439776 8.667325 12.658919 7.060048 7.987496 46 H 4.895009 7.392164 10.139809 3.947896 5.952634 47 H 6.782488 10.818808 14.519679 8.513852 9.642837 48 H 7.109292 9.848845 12.403146 6.198723 8.058448 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.936356 2.250005 0.000000 9 N 7.606619 10.640028 12.606895 0.000000 10 C 3.216681 2.982711 4.496956 10.349889 0.000000 11 C 2.491210 4.462687 5.936508 10.037334 1.559778 12 C 3.547738 2.433841 3.607640 10.364648 1.545770 13 C 4.662616 3.414849 4.395580 11.798537 1.534867 14 C 3.024354 5.387505 7.022749 10.091628 2.551548 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503368 4.284753 4.648958 12.889419 2.569216 17 C 5.496465 3.706551 4.730308 12.203351 2.549174 18 C 1.379944 5.997645 7.738427 6.860809 4.434166 19 C 6.833881 5.204261 5.194798 14.190370 3.858991 20 C 6.829041 4.725094 5.264767 13.560280 3.840554 21 C 6.024518 2.196521 1.320054 12.195744 3.602617 22 C 2.309579 6.497135 7.942996 7.766671 4.815494 23 C 7.382333 5.362218 5.460623 14.471753 4.324852 24 C 2.457185 6.696863 8.571189 5.386514 5.537189 25 C 6.389262 1.319905 1.353287 11.668196 4.129642 26 C 3.741229 7.889581 9.654151 4.826546 6.828448 27 C 2.830044 6.464169 8.520431 4.829514 5.580093 28 C 4.874758 8.733830 10.565369 3.505536 7.920721 29 C 4.213302 7.466145 9.536862 3.508047 6.869387 30 C 5.067518 8.547976 10.515002 2.591444 7.942323 31 C 6.467559 9.675830 11.647867 1.157166 9.262363 32 H 3.324527 4.974928 6.090342 10.929921 2.141021 33 H 2.927063 2.737092 4.160666 9.380643 2.157689 34 H 4.017196 3.305957 3.916624 11.038400 2.189878 35 H 2.791850 5.289300 7.165929 9.303382 2.824368 36 H 4.060108 5.511326 6.982415 11.051297 2.769472 37 H 3.260343 6.392717 7.981140 10.143948 3.499911 38 H 3.774063 1.948027 4.079965 9.663158 1.941808 39 H 5.275918 3.568219 4.980941 11.509333 2.712315 40 H 7.561087 6.033639 5.737530 15.024118 4.719589 41 H 7.577491 5.307967 5.861072 13.982491 4.712732 42 H 6.367761 3.225841 2.147864 12.796028 4.009183 43 H 3.351606 7.358438 8.687278 7.734501 5.835514 44 H 7.101842 2.100456 2.148729 11.838263 4.965703 45 H 4.101082 8.319978 9.929485 5.628077 7.127230 46 H 2.447077 5.699301 7.841382 5.649219 4.787561 47 H 5.840712 9.693013 11.449627 3.485115 8.903817 48 H 4.842162 7.581311 9.713803 3.489397 7.188383 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874054 2.487047 0.000000 16 C 3.155764 3.092111 1.391419 3.839549 4.480425 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427124 5.906565 4.279197 2.219739 19 C 4.431508 4.393604 2.446737 4.857966 5.814650 20 C 4.735191 4.803305 2.435136 4.686000 6.167030 21 C 4.902051 2.535276 3.618919 6.123394 5.429181 22 C 3.916048 4.579150 6.194217 4.752286 2.437154 23 C 5.061238 5.080180 2.790016 5.189356 6.518350 24 C 4.940433 5.536889 7.038968 5.331921 3.584672 25 C 5.646631 3.480457 4.222436 6.573720 6.157776 26 C 6.167124 6.686906 8.335222 6.594943 4.727564 27 C 5.213716 5.756910 7.038786 5.382971 4.116096 28 C 7.355705 7.803432 9.433172 7.669695 5.972980 29 C 6.573778 7.020136 8.305217 6.651784 5.500027 30 C 7.534404 7.952619 9.423994 7.698229 6.299844 31 C 8.913261 9.275532 10.725577 9.009088 7.715558 32 H 1.092992 2.824823 2.626013 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143342 2.580821 34 H 2.759202 1.088562 2.833632 4.233314 3.104924 35 H 2.162840 4.171539 3.551874 1.089514 2.740572 36 H 2.173435 4.244857 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717003 38 H 3.224066 2.417230 2.740481 3.772054 3.757184 39 H 3.754302 3.879389 2.126869 3.632152 4.951607 40 H 5.141137 5.074105 3.422019 5.636641 6.450425 41 H 5.619713 5.714106 3.420740 5.390121 7.028475 42 H 5.089139 2.874171 3.928330 6.399859 5.605356 43 H 4.950541 5.459983 7.196487 5.791725 3.496410 44 H 6.496733 4.463948 5.020056 7.290913 7.000550 45 H 6.353210 6.880546 8.607973 6.893750 4.856515 46 H 4.557369 5.139008 6.185360 4.630839 3.704619 47 H 8.295856 8.714886 10.420342 8.640696 6.870249 48 H 7.035103 7.438044 8.547813 6.985678 6.129598 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628502 6.822989 0.000000 19 C 1.381645 2.781082 7.985583 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736316 4.310495 6.802319 4.494545 4.988325 22 C 6.648283 7.298993 1.365074 7.994775 8.557701 23 C 2.360535 2.382831 8.639313 1.384127 1.383062 24 C 7.900631 7.800652 1.474503 9.251723 9.167430 25 C 4.866886 4.342548 7.253151 5.534444 5.064558 26 C 9.114128 9.158353 2.509402 10.477509 10.520471 27 C 8.087819 7.571488 2.481297 9.393149 8.944843 28 C 10.304469 10.148407 3.777946 11.661768 11.525000 29 C 9.405517 8.737008 3.759523 10.694424 10.101101 30 C 10.439442 9.964181 4.269390 11.764695 11.339264 31 C 11.787756 11.184377 5.703650 13.099164 12.550645 32 H 2.731916 3.837784 4.309580 3.952573 4.797537 33 H 4.128813 4.489837 3.605653 5.458304 5.741873 34 H 2.887871 4.129997 4.747964 4.162402 5.119905 35 H 4.569603 3.850075 4.088665 5.593010 5.005587 36 H 3.391552 3.002029 5.344939 4.173278 3.848724 37 H 4.554646 4.627864 4.298097 5.514640 5.573662 38 H 4.021840 2.914373 4.930283 5.079688 4.232787 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630472 1.082310 3.406047 41 H 3.832695 2.164024 8.929258 3.394033 1.083077 42 H 3.669598 4.803019 7.064675 4.355003 5.361148 43 H 7.567511 8.338518 2.208185 8.902133 9.583407 44 H 5.752685 4.892442 7.967896 6.315094 5.520069 45 H 9.242157 9.552518 2.738803 10.605487 10.886772 46 H 7.318884 6.606592 2.665639 8.581644 7.970613 47 H 11.238931 11.180433 4.653034 12.603896 12.554989 48 H 9.739584 8.814005 4.626657 10.975823 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046465 8.836923 0.000000 24 C 7.780517 2.537805 9.793664 0.000000 25 C 2.088642 7.682495 5.596324 7.929367 0.000000 26 C 8.848179 3.028592 11.093494 1.398905 9.072953 27 C 7.897192 3.766957 9.746091 1.398316 7.685961 28 C 9.869588 4.409652 12.195000 2.419412 9.880120 29 C 9.024030 4.948628 10.978598 2.418901 8.618981 30 C 9.952685 5.211614 12.147110 2.795073 9.676903 31 C 11.175435 6.622376 13.421366 4.229350 10.747248 32 H 4.942146 4.218150 4.817563 5.690650 6.035913 33 H 3.202000 3.834559 6.119973 4.612866 3.872318 34 H 2.647508 4.584994 5.105702 6.003142 4.137294 35 H 6.396331 4.855753 5.746918 4.889904 6.521386 36 H 6.154751 5.777783 4.339034 6.393333 6.578676 37 H 7.004299 4.627605 5.941666 5.361521 7.592478 38 H 3.701546 5.678128 5.130478 5.604607 3.168740 39 H 4.705661 7.289024 3.369156 7.430911 4.301065 40 H 4.995257 8.488574 2.159434 9.961146 6.273245 41 H 5.779853 9.434883 2.139224 9.848310 5.540070 42 H 1.080634 6.926500 5.144351 8.160117 3.147575 43 H 7.610349 1.079206 9.807582 2.942074 8.491257 44 H 3.132766 8.509973 6.183723 8.503885 1.080562 45 H 9.030792 2.733194 11.337999 2.159269 9.483298 46 H 7.265169 4.026331 8.837778 2.141366 6.942107 47 H 10.738927 5.071798 13.186820 3.402283 10.810979 48 H 9.324014 5.888746 11.129045 3.401798 8.685183 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808583 6.135680 8.073651 7.512901 8.385550 33 H 5.714925 4.877236 6.800912 6.111573 6.975154 34 H 7.044293 6.433051 8.253238 7.736664 8.562626 35 H 6.212259 4.690082 7.152706 5.873132 7.011005 36 H 7.674943 6.365821 8.732605 7.602638 8.704880 37 H 6.501442 5.569693 7.601694 6.818366 7.743732 38 H 6.939702 5.223826 7.781755 6.292926 7.503822 39 H 8.818118 7.022837 9.700394 8.095757 9.382643 40 H 11.127625 10.211739 12.360973 11.540409 12.554147 41 H 11.225878 9.498063 12.158843 10.577503 11.867482 42 H 9.157734 8.441510 10.260352 9.624722 10.476395 43 H 2.919309 4.307852 4.252977 5.307682 5.288934 44 H 9.647171 8.110070 10.342879 8.920598 10.012810 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292600 3.274577 0.000000 34 H 9.925533 2.612029 1.778364 0.000000 35 H 8.257594 3.057096 4.236959 4.729413 0.000000 36 H 9.988277 2.501876 4.715125 4.538872 1.774128 37 H 9.058912 2.479463 4.852994 4.875062 1.772712 38 H 8.669441 4.038252 2.590203 3.468254 3.464097 39 H 10.533630 4.296508 4.529729 4.590444 3.534869 40 H 13.915553 4.479597 6.133071 4.638600 6.465434 41 H 13.016413 5.775431 6.598262 6.122233 5.566827 42 H 11.746147 4.901638 3.585894 2.547582 6.828770 43 H 6.629022 5.152920 4.678670 5.370248 5.910134 44 H 10.984913 6.968269 4.767688 5.189341 7.121370 45 H 4.580975 6.840426 5.934004 7.074761 6.670527 46 H 4.598004 5.564141 4.373600 5.917241 3.842635 47 H 2.671442 8.952585 7.697042 9.098682 8.168302 48 H 2.673004 8.039926 6.590094 8.252891 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973568 4.807040 0.000000 39 H 3.136754 4.686481 2.431166 0.000000 40 H 4.982732 6.165460 6.055313 4.945805 0.000000 41 H 4.509614 6.275370 4.785727 2.500557 4.291370 42 H 6.422514 7.178470 4.529588 5.371311 4.634894 43 H 6.812818 5.587284 6.673648 8.349924 9.327419 44 H 7.261955 8.341004 3.693477 4.687902 7.088105 45 H 7.980186 6.702386 7.475572 9.324002 11.166248 46 H 5.540258 4.967494 4.298733 6.001543 9.453437 47 H 9.715431 8.510011 8.816631 10.758852 13.264929 48 H 7.851200 7.238174 6.365999 8.066125 11.880356 41 42 43 44 45 41 H 0.000000 42 H 6.241037 0.000000 43 H 10.479564 7.592983 0.000000 44 H 5.807358 4.162743 9.320953 0.000000 45 H 11.662264 9.216670 2.261774 10.139952 0.000000 46 H 8.478409 7.876648 4.774550 7.340674 4.286962 47 H 13.210010 11.081609 4.705398 11.281198 2.454514 48 H 10.520689 10.016816 6.327695 8.865423 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8424778132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1329 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000302 -0.000001388 -0.000000870 2 9 0.000000174 -0.000001132 -0.000000257 3 9 -0.000000091 0.000000389 0.000000001 4 8 -0.000000146 0.000000689 0.000000260 5 7 -0.000000173 -0.000000606 0.000001492 6 7 0.000000013 -0.000000029 -0.000000602 7 7 0.000000021 0.000000215 0.000001394 8 7 -0.000000005 -0.000000765 0.000002343 9 7 -0.000000161 0.000001319 -0.000000092 10 6 -0.000000017 0.000000011 -0.000000131 11 6 0.000000060 -0.000000239 -0.000000738 12 6 0.000000060 -0.000000693 0.000000543 13 6 -0.000000117 0.000000097 0.000000132 14 6 0.000000066 0.000000468 -0.000001277 15 6 0.000000321 -0.000000390 -0.000000875 16 6 0.000000105 -0.000000432 -0.000000204 17 6 -0.000000075 0.000000780 0.000000249 18 6 -0.000000132 -0.000000460 -0.000000789 19 6 0.000000161 -0.000000382 -0.000000037 20 6 -0.000000101 0.000000909 0.000000127 21 6 -0.000000181 -0.000000610 0.000001755 22 6 0.000000297 -0.000001235 -0.000000768 23 6 -0.000000091 0.000000286 -0.000000001 24 6 0.000000121 -0.000000095 -0.000000508 25 6 -0.000000403 0.000000137 0.000002467 26 6 0.000000290 -0.000000393 -0.000000646 27 6 -0.000000073 0.000000644 -0.000000428 28 6 0.000000073 0.000000001 -0.000000741 29 6 0.000000102 0.000001006 -0.000000132 30 6 -0.000000038 0.000000641 -0.000000311 31 6 -0.000000340 0.000000950 -0.000000080 32 1 0.000000158 -0.000000654 -0.000000910 33 1 0.000000093 -0.000000604 0.000000646 34 1 0.000000104 -0.000001166 0.000000463 35 1 -0.000000048 0.000000900 -0.000001070 36 1 0.000000037 0.000000653 -0.000001269 37 1 0.000000121 0.000000311 -0.000001815 38 1 -0.000000138 0.000000629 0.000000812 39 1 -0.000000207 0.000001227 0.000000293 40 1 0.000000124 -0.000000848 -0.000000242 41 1 -0.000000243 0.000001414 0.000000272 42 1 0.000000092 -0.000001448 0.000001531 43 1 0.000000324 -0.000001607 -0.000000948 44 1 -0.000000285 0.000000425 0.000002715 45 1 0.000000190 -0.000000963 -0.000000891 46 1 -0.000000147 0.000000855 -0.000000220 47 1 0.000000051 -0.000000315 -0.000000678 48 1 -0.000000243 0.000001498 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000742 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 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= -4.41D-11 DEPred=-1.58D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.99126128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 -0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64243 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R44 2.04845 0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 -0.00000 0.00000 -0.00000 -0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 -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 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.032526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741699 -1.756091 2.566246 2 9 0 -3.543381 -1.064388 1.751918 3 9 0 -7.013223 -1.084941 -1.384340 4 8 0 -0.862908 0.247612 -1.285234 5 7 0 -2.102853 2.038664 0.692644 6 7 0 1.537947 -1.033567 0.245854 7 7 0 -1.813320 2.731631 -0.432852 8 7 0 -3.461657 3.752062 0.709175 9 7 0 8.616643 1.011352 -1.643857 10 6 0 -1.550180 -0.226188 -0.152437 11 6 0 -0.892480 -1.580436 0.255423 12 6 0 -1.404830 0.801793 0.992785 13 6 0 -3.031915 -0.458056 -0.478804 14 6 0 -0.804411 -2.536397 -0.938035 15 6 0 0.471519 -1.408359 0.874403 16 6 0 -3.957969 -0.864474 0.476861 17 6 0 -3.518061 -0.274823 -1.772118 18 6 0 2.642581 -0.990297 1.071781 19 6 0 -5.295657 -1.082342 0.208407 20 6 0 -4.853724 -0.481078 -2.094467 21 6 0 -3.089136 2.662009 1.353808 22 6 0 2.397831 -1.348127 2.366185 23 6 0 -5.720267 -0.881210 -1.093538 24 6 0 3.937126 -0.570124 0.504536 25 6 0 -2.655606 3.746362 -0.377855 26 6 0 5.120648 -0.636119 1.247405 27 6 0 3.989607 -0.091656 -0.808325 28 6 0 6.324518 -0.230002 0.700067 29 6 0 5.189461 0.316101 -1.365584 30 6 0 6.364494 0.249927 -0.612531 31 6 0 7.610701 0.671261 -1.184019 32 1 0 -1.541917 -2.019598 1.016999 33 1 0 -0.345642 1.026690 1.126237 34 1 0 -1.811759 0.414542 1.925207 35 1 0 -0.142168 -2.124433 -1.698797 36 1 0 -1.790172 -2.697942 -1.378330 37 1 0 -0.409422 -3.502339 -0.615996 38 1 0 -1.040494 1.204234 -1.362698 39 1 0 -2.815923 0.030288 -2.537551 40 1 0 -5.977903 -1.396731 0.987571 41 1 0 -5.224081 -0.337053 -3.102013 42 1 0 -3.493194 2.294093 2.286088 43 1 0 3.083714 -1.389028 3.198397 44 1 0 -2.683382 4.505148 -1.146677 45 1 0 5.108716 -1.015336 2.262833 46 1 0 3.073021 -0.044000 -1.382780 47 1 0 7.237096 -0.285375 1.282125 48 1 0 5.221908 0.687562 -2.383334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416276 0.000000 3 F 8.729055 4.677216 0.000000 4 O 4.628551 4.258001 6.293799 0.000000 5 N 5.099218 3.581356 6.179200 2.942335 0.000000 6 N 2.557395 5.299913 8.705325 3.122459 4.784731 7 N 5.971797 4.709150 6.520011 2.792882 1.353061 8 N 7.173331 4.928710 6.355551 4.797118 2.186860 9 N 9.348714 12.794772 15.771953 9.517027 11.019175 10 C 3.870989 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087569 6.355929 2.390869 3.841100 12 C 3.691360 2.938081 6.376878 2.406276 1.451610 13 C 5.019700 2.367564 4.130835 2.419274 2.910164 14 C 3.908877 4.111522 6.391812 2.806185 5.027549 15 C 1.748212 4.124048 7.824825 3.031001 4.306088 16 C 5.219904 1.355589 3.584306 3.731101 3.451989 17 C 6.257884 3.611493 3.608715 2.749515 3.664708 18 C 2.536379 6.223681 9.963736 4.401862 5.642472 19 C 6.516365 2.335213 2.342410 4.863025 4.491009 20 C 7.393015 4.105110 2.352099 4.136721 4.656649 21 C 5.972010 3.775031 6.077463 4.213068 1.341063 22 C 1.717332 5.979618 10.134281 5.148947 5.875989 23 C 7.477730 3.587340 1.340824 4.990483 4.980140 24 C 3.983456 7.599885 11.123985 5.187706 6.581984 25 C 7.105379 5.335484 6.583565 4.034645 2.089913 26 C 4.708383 8.689266 12.424104 6.557300 7.722771 27 C 4.970611 8.015420 11.062580 4.887683 6.626405 28 C 6.081072 9.958817 13.526678 7.471856 8.727399 29 C 6.287754 9.374812 12.282865 6.053289 7.770545 30 C 6.763472 10.270542 13.466287 7.258641 8.752087 31 C 8.193882 11.663865 14.730361 8.484796 9.987231 32 H 2.772094 2.336320 6.047744 3.301753 4.109665 33 H 3.316595 3.871643 7.430924 2.586449 2.073617 34 H 3.412144 2.283808 6.344824 3.351883 2.059544 35 H 4.371212 4.959777 6.956351 2.513383 5.186005 36 H 4.780914 3.942169 5.466449 3.089461 5.179009 37 H 3.808035 4.623021 7.074203 3.836099 5.939946 38 H 5.232240 4.594771 6.396428 0.976045 2.459535 39 H 6.472755 4.486318 4.493435 2.330192 3.869909 40 H 6.911903 2.573242 2.606734 5.833754 5.186996 41 H 8.350651 5.187911 2.590514 4.760500 5.457611 42 H 5.866583 3.401066 6.105778 4.884755 2.130106 43 H 2.453443 6.790882 11.092434 6.193332 6.702861 44 H 8.044880 6.337285 7.074822 4.632487 3.131079 45 H 4.439776 8.667308 12.658915 7.060036 7.987436 46 H 4.895010 7.392178 10.139817 3.947922 5.952692 47 H 6.782489 10.818792 14.519674 8.513840 9.642785 48 H 7.109293 9.848855 12.403153 6.198739 8.058489 6 7 8 9 10 6 N 0.000000 7 N 5.086093 0.000000 8 N 6.936350 2.250005 0.000000 9 N 7.606618 10.640020 12.606887 0.000000 10 C 3.216679 2.982711 4.496954 10.349885 0.000000 11 C 2.491210 4.462688 5.936506 10.037333 1.559778 12 C 3.547730 2.433841 3.607639 10.364638 1.545770 13 C 4.662615 3.414848 4.395574 11.798534 1.534867 14 C 3.024357 5.387507 7.022747 10.091629 2.551549 15 C 1.293372 4.906009 6.490541 8.862262 2.557185 16 C 5.503367 4.284748 4.648946 12.889416 2.569216 17 C 5.496464 3.706553 4.730306 12.203350 2.549173 18 C 1.379944 5.997643 7.738423 6.860810 4.434165 19 C 6.833881 5.204256 5.194785 14.190368 3.858991 20 C 6.829041 4.725095 5.264764 13.560280 3.840554 21 C 6.024511 2.196522 1.320053 12.195734 3.602616 22 C 2.309579 6.497140 7.942998 7.766673 4.815495 23 C 7.382333 5.362216 5.460614 14.471753 4.324852 24 C 2.457185 6.696858 8.571182 5.386515 5.537186 25 C 6.389258 1.319905 1.353287 11.668190 4.129641 26 C 3.741232 7.889545 9.654108 4.826545 6.828437 27 C 2.830040 6.464201 8.520464 4.829514 5.580101 28 C 4.874761 8.733796 10.565328 3.505535 7.920710 29 C 4.213299 7.466171 9.536892 3.508046 6.869393 30 C 5.067518 8.547970 10.514995 2.591443 7.942319 31 C 6.467559 9.675823 11.647860 1.157166 9.262360 32 H 3.324528 4.974928 6.090339 10.929921 2.141021 33 H 2.927053 2.737091 4.160667 9.380629 2.157689 34 H 4.017185 3.305957 3.916624 11.038386 2.189878 35 H 2.791853 5.289303 7.165929 9.303383 2.824369 36 H 4.060110 5.511327 6.982413 11.051297 2.769472 37 H 3.260348 6.392719 7.981138 10.143952 3.499912 38 H 3.774062 1.948029 4.079966 9.663154 1.941807 39 H 5.275917 3.568224 4.980944 11.509333 2.712314 40 H 7.561086 6.033633 5.737514 15.024116 4.719589 41 H 7.577491 5.307969 5.861072 13.982492 4.712732 42 H 6.367751 3.225841 2.147864 12.796017 4.009180 43 H 3.351606 7.358447 8.687285 7.734505 5.835517 44 H 7.101839 2.100456 2.148729 11.838259 4.965702 45 H 4.101089 8.319920 9.929413 5.628076 7.127214 46 H 2.447068 5.699370 7.841453 5.649219 4.787580 47 H 5.840715 9.692962 11.449563 3.485115 8.903802 48 H 4.842157 7.581361 9.713860 3.489397 7.188394 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529862 0.000000 14 C 1.531653 3.902830 3.080936 0.000000 15 C 1.507727 2.901632 3.874054 2.487047 0.000000 16 C 3.155766 3.092110 1.391419 3.839555 4.480426 17 C 3.565000 3.642737 1.393762 3.629643 4.919931 18 C 3.675780 4.427117 5.906564 4.279199 2.219739 19 C 4.431510 4.393604 2.446737 4.857972 5.814650 20 C 4.735190 4.803307 2.435136 4.686001 6.167029 21 C 4.902049 2.535276 3.618915 6.123392 5.429179 22 C 3.916048 4.579149 6.194217 4.752285 2.437154 23 C 5.061239 5.080181 2.790017 5.189360 6.518350 24 C 4.940433 5.536880 7.038967 5.331925 3.584672 25 C 5.646630 3.480457 4.222432 6.573720 6.157777 26 C 6.167128 6.686874 8.335214 6.594963 4.727567 27 C 5.213712 5.756926 7.038793 5.382955 4.116094 28 C 7.355708 7.803403 9.433164 7.669711 5.972982 29 C 6.573775 7.020147 8.305222 6.651771 5.500025 30 C 7.534404 7.952609 9.423992 7.698231 6.299845 31 C 8.913260 9.275522 10.725575 9.009089 7.715558 32 H 1.092992 2.824824 2.626011 2.152476 2.108998 33 H 2.802579 1.090994 3.463624 4.143341 2.580820 34 H 2.759201 1.088562 2.833633 4.233314 3.104918 35 H 2.162840 4.171538 3.551877 1.089514 2.740572 36 H 2.173435 4.244858 2.714435 1.091641 3.442830 37 H 2.164816 4.701550 4.020441 1.092139 2.717002 38 H 3.224066 2.417229 2.740481 3.772054 3.757186 39 H 3.754299 3.879391 2.126869 3.632148 4.951606 40 H 5.141140 5.074105 3.422019 5.636649 6.450425 41 H 5.619711 5.714108 3.420740 5.390120 7.028474 42 H 5.089134 2.874170 3.928324 6.399856 5.605350 43 H 4.950540 5.459986 7.196487 5.791722 3.496410 44 H 6.496733 4.463948 5.020052 7.290913 7.000552 45 H 6.353218 6.880498 8.607962 6.893784 4.856521 46 H 4.557361 5.139049 6.185374 4.630802 3.704614 47 H 8.295861 8.714846 10.420330 8.640721 6.870252 48 H 7.035097 7.438070 8.547823 6.985652 6.129595 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628501 6.822989 0.000000 19 C 1.381645 2.781081 7.985582 0.000000 20 C 2.749745 1.389405 8.153467 2.420755 0.000000 21 C 3.736307 4.310495 6.802312 4.494535 4.988323 22 C 6.648282 7.298994 1.365074 7.994774 8.557700 23 C 2.360535 2.382831 8.639313 1.384128 1.383062 24 C 7.900629 7.800652 1.474503 9.251721 9.167431 25 C 4.866877 4.342548 7.253149 5.534434 5.064556 26 C 9.114120 9.158349 2.509403 10.477502 10.520468 27 C 8.087825 7.571495 2.481297 9.393154 8.944849 28 C 10.304461 10.148402 3.777947 11.661762 11.524997 29 C 9.405521 8.737013 3.759524 10.694428 10.101105 30 C 10.439440 9.964181 4.269391 11.764693 11.339264 31 C 11.787753 11.184376 5.703650 13.099162 12.550645 32 H 2.731917 3.837780 4.309581 3.952573 4.797534 33 H 4.128813 4.489837 3.605645 5.458304 5.741873 34 H 2.887872 4.130000 4.747952 4.162405 5.119909 35 H 4.569609 3.850076 4.088666 5.593017 5.005590 36 H 3.391560 3.002028 5.344941 4.173287 3.848725 37 H 4.554652 4.627863 4.298100 5.514646 5.573662 38 H 4.021839 2.914373 4.930283 5.079687 4.232787 39 H 3.345376 1.082579 6.623000 3.863588 2.147196 40 H 2.150408 3.863338 8.630471 1.082310 3.406047 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669586 4.803018 7.064665 4.354991 5.361145 43 H 7.567510 8.338519 2.208185 8.902132 9.583407 44 H 5.752676 4.892441 7.967895 6.315083 5.520067 45 H 9.242144 9.552511 2.738805 10.605477 10.886767 46 H 7.318897 6.606605 2.665638 8.581655 7.970622 47 H 11.238918 11.180425 4.653034 12.603886 12.554983 48 H 9.739593 8.814013 4.626658 10.975831 10.147291 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.046460 8.836923 0.000000 24 C 7.780508 2.537806 9.793664 0.000000 25 C 2.088642 7.682499 5.596318 7.929362 0.000000 26 C 8.848137 3.028590 11.093490 1.398905 9.072913 27 C 7.897220 3.766960 9.746096 1.398316 7.685997 28 C 9.869548 4.409652 12.194996 2.419412 9.880082 29 C 9.024053 4.948631 10.978603 2.418901 8.619013 30 C 9.952675 5.211616 12.147110 2.795074 9.676897 31 C 11.175426 6.622378 13.421365 4.229350 10.747242 32 H 4.942142 4.218150 4.817562 5.690651 6.035911 33 H 3.202002 3.834562 6.119974 4.612854 3.872318 34 H 2.647508 4.584987 5.105706 6.003129 4.137294 35 H 6.396330 4.855752 5.746923 4.889907 6.521387 36 H 6.154750 5.777782 4.339039 6.393336 6.578676 37 H 7.004297 4.627603 5.941669 5.361526 7.592478 38 H 3.701546 5.678132 5.130477 5.604606 3.168741 39 H 4.705664 7.289024 3.369156 7.430912 4.301069 40 H 4.995245 8.488572 2.159433 9.961145 6.273233 41 H 5.779854 9.434882 2.139224 9.848312 5.540071 42 H 1.080634 6.926496 5.144344 8.160105 3.147575 43 H 7.610353 1.079206 9.807582 2.942075 8.491266 44 H 3.132766 8.509979 6.183716 8.503882 1.080562 45 H 9.030723 2.733191 11.337993 2.159269 9.483233 46 H 7.265230 4.026335 8.837787 2.141366 6.942182 47 H 10.738867 5.071796 13.186813 3.402283 10.810920 48 H 9.324061 5.888750 11.129053 3.401798 8.685242 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808589 6.135677 8.073655 7.512898 8.385550 33 H 5.714888 4.877254 6.800877 6.111585 6.975141 34 H 7.044258 6.433062 8.253206 7.736671 8.562612 35 H 6.212280 4.690063 7.152723 5.873117 7.011006 36 H 7.674962 6.365806 8.732621 7.602624 8.704882 37 H 6.501474 5.569669 7.601721 6.818347 7.743736 38 H 6.939683 5.223847 7.781737 6.292942 7.503819 39 H 8.818115 7.022843 9.700391 8.095762 9.382643 40 H 11.127618 10.211744 12.360966 11.540414 12.554146 41 H 11.225877 9.498067 12.158841 10.577507 11.867483 42 H 9.157690 8.441534 10.260311 9.624741 10.476384 43 H 2.919306 4.307858 4.252977 5.307689 5.288938 44 H 9.647131 8.110109 10.342842 8.920633 10.012806 45 H 1.083993 3.396704 2.130061 3.865831 3.383132 46 H 3.385448 1.082775 3.865887 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152387 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292587 3.274581 0.000000 34 H 9.925520 2.612029 1.778364 0.000000 35 H 8.257595 3.057096 4.236956 4.729412 0.000000 36 H 9.988278 2.501876 4.715125 4.538874 1.774128 37 H 9.058916 2.479463 4.852993 4.875061 1.772712 38 H 8.669438 4.038251 2.590200 3.468254 3.464097 39 H 10.533630 4.296504 4.529729 4.590447 3.534868 40 H 13.915550 4.479598 6.133071 4.638602 6.465441 41 H 13.016414 5.775426 6.598262 6.122237 5.566829 42 H 11.746135 4.901633 3.585896 2.547582 6.828767 43 H 6.629025 5.152919 4.678677 5.370244 5.910131 44 H 10.984909 6.968267 4.767687 5.189341 7.121372 45 H 4.580974 6.840436 5.933948 7.074709 6.670562 46 H 4.598004 5.564134 4.373648 5.917273 3.842591 47 H 2.671441 8.952592 7.696995 9.098638 8.168327 48 H 2.673004 8.039920 6.590122 8.252911 6.095016 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973567 4.807040 0.000000 39 H 3.136749 4.686477 2.431168 0.000000 40 H 4.982743 6.165468 6.055311 4.945804 0.000000 41 H 4.509613 6.275369 4.785728 2.500557 4.291370 42 H 6.422511 7.178465 4.529588 5.371312 4.634880 43 H 6.812815 5.587278 6.673656 8.349926 9.327417 44 H 7.261954 8.341005 3.693478 4.687906 7.088092 45 H 7.980219 6.702439 7.475543 9.323996 11.166238 46 H 5.540223 4.967442 4.298778 6.001556 9.453447 47 H 9.715455 8.510051 8.816605 10.758845 13.264919 48 H 7.851175 7.238138 6.366029 8.066134 11.880364 41 42 43 44 45 41 H 0.000000 42 H 6.241036 0.000000 43 H 10.479565 7.592984 0.000000 44 H 5.807357 4.162743 9.320964 0.000000 45 H 11.662261 9.216600 2.261761 10.139886 0.000000 46 H 8.478417 7.876703 4.774558 7.340754 4.286962 47 H 13.210007 11.081549 4.705394 11.281138 2.454513 48 H 10.520696 10.016858 6.327703 8.865489 4.949701 46 47 48 46 H 0.000000 47 H 4.949697 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628847 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8426696396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3308 2882. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000185 -0.000001298 -0.000001116 2 9 0.000000207 -0.000001144 -0.000000252 3 9 -0.000000134 0.000000375 -0.000000019 4 8 -0.000000075 0.000000570 0.000000130 5 7 -0.000000121 -0.000000320 0.000001308 6 7 0.000000201 -0.000000058 -0.000000577 7 7 -0.000000318 0.000000048 0.000001885 8 7 -0.000000257 -0.000000316 0.000002363 9 7 -0.000000172 0.000001284 -0.000000064 10 6 -0.000000003 -0.000000069 0.000000404 11 6 0.000000112 -0.000000092 -0.000000733 12 6 0.000000065 -0.000000535 0.000000583 13 6 0.000000040 0.000000084 -0.000000117 14 6 0.000000034 0.000000429 -0.000001280 15 6 -0.000000044 -0.000000587 -0.000000560 16 6 0.000000096 -0.000000510 0.000000024 17 6 -0.000000193 0.000000802 0.000000091 18 6 0.000000361 -0.000000475 -0.000000646 19 6 -0.000000123 -0.000000406 -0.000000269 20 6 -0.000000246 0.000000867 0.000000204 21 6 0.000000273 -0.000001352 0.000001639 22 6 0.000000244 -0.000001114 -0.000000979 23 6 0.000000219 0.000000339 0.000000136 24 6 0.000000025 -0.000000068 -0.000000632 25 6 -0.000000055 -0.000000034 0.000002189 26 6 0.000000023 -0.000000418 -0.000000741 27 6 -0.000000067 0.000000619 -0.000000256 28 6 -0.000000019 -0.000000185 -0.000000400 29 6 -0.000000338 0.000000976 -0.000000190 30 6 -0.000000012 0.000000652 -0.000000358 31 6 -0.000000037 0.000001100 -0.000000275 32 1 0.000000222 -0.000000612 -0.000000947 33 1 -0.000000065 -0.000000650 0.000000640 34 1 0.000000130 -0.000001149 0.000000371 35 1 -0.000000016 0.000000923 -0.000001118 36 1 -0.000000001 0.000000652 -0.000001286 37 1 0.000000118 0.000000296 -0.000001827 38 1 -0.000000144 0.000000800 0.000000755 39 1 -0.000000199 0.000001233 0.000000299 40 1 0.000000195 -0.000000851 -0.000000231 41 1 -0.000000222 0.000001421 0.000000279 42 1 -0.000000011 -0.000001351 0.000001616 43 1 0.000000334 -0.000001566 -0.000000960 44 1 -0.000000356 0.000000553 0.000002682 45 1 0.000000248 -0.000001023 -0.000000904 46 1 -0.000000047 0.000000955 -0.000000199 47 1 0.000000175 -0.000000394 -0.000000645 48 1 -0.000000233 0.000001597 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000746 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 0.000000069 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= 7.37D-11 DEPred=-2.03D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.46412608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 0.00000 0.00000 2.74314 R9 2.53424 -0.00000 0.00000 -0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 R29 2.61093 0.00000 0.00000 0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 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0.00000 0.00000 0.00001 0.00001 0.01479 D103 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D104 -3.12770 0.00000 0.00000 0.00001 0.00001 -3.12769 D105 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D108 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13060 -0.00000 0.00000 -0.00001 -0.00001 3.13059 D112 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.486876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756043 2.566265 2 9 0 -3.543383 -1.064405 1.751915 3 9 0 -7.013214 -1.084977 -1.384356 4 8 0 -0.862907 0.247617 -1.285224 5 7 0 -2.102871 2.038672 0.692638 6 7 0 1.537950 -1.033558 0.245861 7 7 0 -1.813332 2.731634 -0.432859 8 7 0 -3.461674 3.752072 0.709155 9 7 0 8.616655 1.011314 -1.643872 10 6 0 -1.550183 -0.226182 -0.152430 11 6 0 -0.892476 -1.580424 0.255438 12 6 0 -1.404847 0.801804 0.992790 13 6 0 -3.031915 -0.458061 -0.478804 14 6 0 -0.804405 -2.536392 -0.938015 15 6 0 0.471522 -1.408338 0.874417 16 6 0 -3.957969 -0.864490 0.476856 17 6 0 -3.518058 -0.274827 -1.772119 18 6 0 2.642585 -0.990280 1.071787 19 6 0 -5.295654 -1.082370 0.208398 20 6 0 -4.853718 -0.481092 -2.094473 21 6 0 -3.089157 2.662020 1.353794 22 6 0 2.397834 -1.348086 2.366198 23 6 0 -5.720260 -0.881236 -1.093548 24 6 0 3.937131 -0.570120 0.504536 25 6 0 -2.655617 3.746366 -0.377871 26 6 0 5.120666 -0.636194 1.247377 27 6 0 3.989600 -0.091585 -0.808301 28 6 0 6.324538 -0.230088 0.700035 29 6 0 5.189455 0.316162 -1.365563 30 6 0 6.364502 0.249910 -0.612538 31 6 0 7.610711 0.671233 -1.184031 32 1 0 -1.541911 -2.019586 1.017017 33 1 0 -0.345661 1.026704 1.126252 34 1 0 -1.811785 0.414554 1.925209 35 1 0 -0.142164 -2.124428 -1.698780 36 1 0 -1.790165 -2.697943 -1.378309 37 1 0 -0.409411 -3.502330 -0.615973 38 1 0 -1.040495 1.204238 -1.362692 39 1 0 -2.815919 0.030292 -2.537548 40 1 0 -5.977899 -1.396768 0.987558 41 1 0 -5.224074 -0.337067 -3.102019 42 1 0 -3.493220 2.294110 2.286074 43 1 0 3.083716 -1.388968 3.198411 44 1 0 -2.683389 4.505149 -1.146696 45 1 0 5.108743 -1.015471 2.262782 46 1 0 3.073004 -0.043871 -1.382736 47 1 0 7.237127 -0.285525 1.282070 48 1 0 5.221893 0.687676 -2.383294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416274 0.000000 3 F 8.729057 4.677216 0.000000 4 O 4.628541 4.258001 6.293800 0.000000 5 N 5.099208 3.581372 6.179203 2.942334 0.000000 6 N 2.557395 5.299915 8.705324 3.122459 4.784746 7 N 5.971782 4.709164 6.520019 2.792879 1.353061 8 N 7.173322 4.928739 6.355570 4.797118 2.186860 9 N 9.348712 12.794785 15.771956 9.517035 11.019210 10 C 3.870983 2.881318 5.665676 1.407145 2.479751 11 C 2.835719 3.087560 6.355928 2.390868 3.841101 12 C 3.691351 2.938085 6.376876 2.406277 1.451610 13 C 5.019699 2.367564 4.130835 2.419275 2.910167 14 C 3.908883 4.111505 6.391803 2.806186 5.027549 15 C 1.748212 4.124046 7.824825 3.030996 4.306091 16 C 5.219903 1.355589 3.584306 3.731102 3.451999 17 C 6.257884 3.611494 3.608715 2.749517 3.664704 18 C 2.536379 6.223686 9.963738 4.401859 5.642487 19 C 6.516366 2.335213 2.342410 4.863026 4.491019 20 C 7.393016 4.105111 2.352099 4.136723 4.656647 21 C 5.972004 3.775058 6.077473 4.213069 1.341063 22 C 1.717333 5.979622 10.134284 5.148940 5.875991 23 C 7.477731 3.587340 1.340824 4.990484 4.980143 24 C 3.983455 7.599893 11.123986 5.187707 6.582006 25 C 7.105365 5.335507 6.583582 4.034643 2.089913 26 C 4.708382 8.689285 12.424109 6.557312 7.722832 27 C 4.970610 8.015418 11.062576 4.887672 6.626388 28 C 6.081071 9.958836 13.526684 7.471869 8.727460 29 C 6.287752 9.374812 12.282862 6.053283 7.770538 30 C 6.763470 10.270553 13.466289 7.258647 8.752118 31 C 8.193881 11.663877 14.730363 8.484803 9.987264 32 H 2.772095 2.336309 6.047747 3.301753 4.109666 33 H 3.316576 3.871643 7.430923 2.586453 2.073617 34 H 3.412145 2.283809 6.344816 3.351883 2.059544 35 H 4.371217 4.959762 6.956339 2.513383 5.186006 36 H 4.780919 3.942146 5.466437 3.089465 5.179007 37 H 3.808046 4.623003 7.074194 3.836099 5.939947 38 H 5.232226 4.594776 6.396433 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330194 3.869900 40 H 6.911904 2.573242 2.606735 5.833754 5.187009 41 H 8.350653 5.187911 2.590514 4.760502 5.457606 42 H 5.866584 3.401098 6.105788 4.884757 2.130107 43 H 2.453444 6.790887 11.092438 6.193322 6.702858 44 H 8.044864 6.337307 7.074842 4.632485 3.131080 45 H 4.439775 8.667333 12.658921 7.060052 7.987523 46 H 4.895009 7.392165 10.139808 3.947894 5.952633 47 H 6.782488 10.818818 14.519683 8.513859 9.642867 48 H 7.109291 9.848848 12.403146 6.198726 8.058457 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.936363 2.250005 0.000000 9 N 7.606619 10.640051 12.606923 0.000000 10 C 3.216685 2.982711 4.496958 10.349898 0.000000 11 C 2.491210 4.462687 5.936510 10.037334 1.559777 12 C 3.547748 2.433840 3.607640 10.364670 1.545770 13 C 4.662618 3.414851 4.395584 11.798543 1.534867 14 C 3.024351 5.387505 7.022750 10.091621 2.551548 15 C 1.293372 4.906006 6.490545 8.862262 2.557185 16 C 5.503369 4.284759 4.648969 12.889425 2.569216 17 C 5.496466 3.706550 4.730308 12.203355 2.549174 18 C 1.379944 5.997649 7.738435 6.860809 4.434169 19 C 6.833882 5.204267 5.194811 14.190376 3.858990 20 C 6.829042 4.725095 5.264769 13.560283 3.840554 21 C 6.024528 2.196521 1.320054 12.195772 3.602619 22 C 2.309579 6.497134 7.942998 7.766670 4.815495 23 C 7.382333 5.362222 5.460631 14.471757 4.324852 24 C 2.457185 6.696873 8.571203 5.386514 5.537194 25 C 6.389267 1.319905 1.353287 11.668221 4.129643 26 C 3.741228 7.889600 9.654176 4.826545 6.828455 27 C 2.830045 6.464174 8.520437 4.829514 5.580097 28 C 4.874758 8.733852 10.565397 3.505535 7.920729 29 C 4.213303 7.466155 9.536874 3.508047 6.869392 30 C 5.067518 8.547994 10.515025 2.591443 7.942330 31 C 6.467559 9.675851 11.647893 1.157166 9.262371 32 H 3.324527 4.974927 6.090345 10.929920 2.141021 33 H 2.927074 2.737091 4.160665 9.380669 2.157690 34 H 4.017208 3.305957 3.916625 11.038425 2.189877 35 H 2.791847 5.289300 7.165930 9.303376 2.824368 36 H 4.060106 5.511326 6.982416 11.051290 2.769471 37 H 3.260338 6.392717 7.981141 10.143935 3.499911 38 H 3.774064 1.948025 4.079964 9.663169 1.941808 39 H 5.275919 3.568213 4.980936 11.509336 2.712316 40 H 7.561087 6.033648 5.737547 15.024124 4.719588 41 H 7.577491 5.307966 5.861071 13.982493 4.712733 42 H 6.367772 3.225841 2.147864 12.796059 4.009185 43 H 3.351606 7.358435 8.687279 7.734499 5.835514 44 H 7.101844 2.100456 2.148729 11.838288 4.965704 45 H 4.101080 8.320000 9.929515 5.628077 7.127238 46 H 2.447079 5.699296 7.841377 5.649219 4.787561 47 H 5.840710 9.693041 11.449662 3.485115 8.903827 48 H 4.842163 7.581316 9.713809 3.489398 7.188387 11 12 13 14 15 11 C 0.000000 12 C 2.545825 0.000000 13 C 2.525075 2.529861 0.000000 14 C 1.531653 3.902831 3.080930 0.000000 15 C 1.507727 2.901637 3.874055 2.487047 0.000000 16 C 3.155761 3.092111 1.391419 3.839542 4.480425 17 C 3.565003 3.642734 1.393762 3.629644 4.919933 18 C 3.675779 4.427133 5.906567 4.279194 2.219739 19 C 4.431506 4.393604 2.446737 4.857959 5.814650 20 C 4.735192 4.803304 2.435136 4.685999 6.167031 21 C 4.902053 2.535276 3.618922 6.123395 5.429185 22 C 3.916048 4.579154 6.194219 4.752286 2.437154 23 C 5.061238 5.080179 2.790016 5.189351 6.518350 24 C 4.940433 5.536903 7.038971 5.331917 3.584672 25 C 5.646631 3.480457 4.222440 6.573720 6.157776 26 C 6.167122 6.686926 8.335227 6.594934 4.727563 27 C 5.213718 5.756920 7.038788 5.382972 4.116097 28 C 7.355704 7.803455 9.433178 7.669685 5.972980 29 C 6.573779 7.020149 8.305220 6.651783 5.500028 30 C 7.534404 7.952638 9.423999 7.698223 6.299844 31 C 8.913261 9.275553 10.725583 9.009081 7.715558 32 H 1.092992 2.824821 2.626014 2.152476 2.108998 33 H 2.802578 1.090993 3.463624 4.143344 2.580822 34 H 2.759203 1.088562 2.833629 4.233314 3.104930 35 H 2.162840 4.171541 3.551870 1.089514 2.740573 36 H 2.173435 4.244856 2.714428 1.091641 3.442830 37 H 2.164816 4.701550 4.020437 1.092139 2.717003 38 H 3.224066 2.417230 2.740484 3.772056 3.757181 39 H 3.754305 3.879387 2.126869 3.632156 4.951609 40 H 5.141134 5.074106 3.422018 5.636632 6.450424 41 H 5.619715 5.714104 3.420740 5.390122 7.028476 42 H 5.089142 2.874172 3.928333 6.399861 5.605362 43 H 4.950541 5.459986 7.196488 5.791726 3.496410 44 H 6.496733 4.463948 5.020060 7.290913 7.000549 45 H 6.353207 6.880568 8.607979 6.893737 4.856513 46 H 4.557372 5.139011 6.185360 4.630846 3.704621 47 H 8.295854 8.714912 10.420349 8.640684 6.870248 48 H 7.035105 7.438054 8.547815 6.985679 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822990 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153468 2.420755 0.000000 21 C 3.736325 4.310493 6.802329 4.494554 4.988324 22 C 6.648285 7.298995 1.365074 7.994777 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800654 1.474503 9.251725 9.167432 25 C 4.866896 4.342548 7.253156 5.534455 5.064561 26 C 9.114134 9.158357 2.509402 10.477513 10.520473 27 C 8.087821 7.571489 2.481297 9.393150 8.944844 28 C 10.304476 10.148411 3.777946 11.661774 11.525003 29 C 9.405520 8.737010 3.759523 10.694427 10.101102 30 C 10.439448 9.964185 4.269390 11.764699 11.339266 31 C 11.787762 11.184380 5.703649 13.099169 12.550647 32 H 2.731914 3.837788 4.309580 3.952572 4.797541 33 H 4.128813 4.489837 3.605663 5.458304 5.741872 34 H 2.887869 4.129994 4.747978 4.162400 5.119901 35 H 4.569596 3.850073 4.088663 5.593002 5.005584 36 H 3.391542 3.002031 5.344937 4.173268 3.848723 37 H 4.554639 4.627865 4.298093 5.514632 5.573662 38 H 4.021844 2.914375 4.930282 5.079692 4.232790 39 H 3.345376 1.082579 6.623001 3.863588 2.147196 40 H 2.150408 3.863338 8.630473 1.082310 3.406048 41 H 3.832695 2.164024 8.929259 3.394033 1.083077 42 H 3.669607 4.803018 7.064688 4.355011 5.361147 43 H 7.567514 8.338519 2.208184 8.902136 9.583409 44 H 5.752695 4.892443 7.967898 6.315106 5.520073 45 H 9.242163 9.552521 2.738802 10.605491 10.886774 46 H 7.318884 6.606592 2.665640 8.581644 7.970612 47 H 11.238938 11.180438 4.653033 12.603902 12.554992 48 H 9.739586 8.814006 4.626657 10.975825 10.147284 21 22 23 24 25 21 C 0.000000 22 C 6.871170 0.000000 23 C 5.046469 8.836925 0.000000 24 C 7.780533 2.537805 9.793665 0.000000 25 C 2.088642 7.682494 5.596332 7.929377 0.000000 26 C 8.848205 3.028592 11.093497 1.398904 9.072974 27 C 7.897202 3.766956 9.746092 1.398316 7.685965 28 C 9.869617 4.409652 12.195004 2.419412 9.880145 29 C 9.024044 4.948627 10.978600 2.418901 8.618990 30 C 9.952708 5.211614 12.147113 2.795073 9.676922 31 C 11.175462 6.622376 13.421368 4.229350 10.747270 32 H 4.942147 4.218150 4.817565 5.690650 6.035914 33 H 3.201999 3.834561 6.119973 4.612883 3.872317 34 H 2.647508 4.585003 5.105698 6.003160 4.137294 35 H 6.396332 4.855754 5.746912 4.889900 6.521386 36 H 6.154751 5.777783 4.339027 6.393329 6.578677 37 H 7.004300 4.627605 5.941661 5.361513 7.592478 38 H 3.701545 5.678124 5.130482 5.604610 3.168739 39 H 4.705655 7.289024 3.369156 7.430912 4.301059 40 H 4.995269 8.488576 2.159434 9.961149 6.273259 41 H 5.779850 9.434884 2.139224 9.848311 5.540070 42 H 1.080634 6.926509 5.144354 8.160136 3.147575 43 H 7.610353 1.079206 9.807584 2.942073 8.491254 44 H 3.132766 8.509970 6.183733 8.503893 1.080562 45 H 9.030822 2.733195 11.338002 2.159269 9.483324 46 H 7.265168 4.026330 8.837777 2.141366 6.942100 47 H 10.738962 5.071797 13.186824 3.402283 10.811010 48 H 9.324023 5.888745 11.129046 3.401798 8.685187 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808581 6.135681 8.073649 7.512902 8.385549 33 H 5.714949 4.877249 6.800938 6.111590 6.975177 34 H 7.044317 6.433064 8.253264 7.736680 8.562648 35 H 6.212251 4.690082 7.152697 5.873131 7.010999 36 H 7.674935 6.365822 8.732596 7.602637 8.704875 37 H 6.501427 5.569692 7.601679 6.818363 7.743721 38 H 6.939709 5.223827 7.781764 6.292930 7.503830 39 H 8.818121 7.022837 9.700397 8.095758 9.382646 40 H 11.127629 10.211741 12.360978 11.540412 12.554152 41 H 11.225880 9.498062 12.158845 10.577503 11.867483 42 H 9.157763 8.441522 10.260384 9.624738 10.476421 43 H 2.919310 4.307850 4.252977 5.307680 5.288933 44 H 9.647190 8.110071 10.342902 8.920604 10.012827 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400728 2.153533 48 H 3.865831 2.146252 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790587 0.000000 33 H 8.292625 3.274573 0.000000 34 H 9.925557 2.612027 1.778364 0.000000 35 H 8.257587 3.057096 4.236963 4.729415 0.000000 36 H 9.988271 2.501875 4.715126 4.538869 1.774128 37 H 9.058900 2.479463 4.852995 4.875063 1.772712 38 H 8.669451 4.038252 2.590204 3.468254 3.464098 39 H 10.533633 4.296513 4.529729 4.590441 3.534872 40 H 13.915557 4.479594 6.133071 4.638598 6.465424 41 H 13.016414 5.775435 6.598262 6.122229 5.566826 42 H 11.746176 4.901642 3.585893 2.547584 6.828772 43 H 6.629020 5.152920 4.678670 5.370257 5.910134 44 H 10.984934 6.968270 4.767687 5.189341 7.121370 45 H 4.580975 6.840422 5.934029 7.074788 6.670516 46 H 4.598004 5.564144 4.373605 5.917247 3.842643 47 H 2.671442 8.952583 7.697071 9.098711 8.168290 48 H 2.673004 8.039927 6.590108 8.252904 6.095047 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973571 4.807041 0.000000 39 H 3.136761 4.686486 2.431166 0.000000 40 H 4.982720 6.165449 6.055317 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291371 42 H 6.422514 7.178473 4.529589 5.371307 4.634906 43 H 6.812819 5.587285 6.673643 8.349924 9.327422 44 H 7.261957 8.341004 3.693475 4.687897 7.088121 45 H 7.980174 6.702366 7.475580 9.324004 11.166253 46 H 5.540264 4.967502 4.298727 6.001542 9.453437 47 H 9.715420 8.509991 8.816643 10.758855 13.264936 48 H 7.851202 7.238174 6.366001 8.066125 11.880358 41 42 43 44 45 41 H 0.000000 42 H 6.241033 0.000000 43 H 10.479566 7.592992 0.000000 44 H 5.807359 4.162743 9.320948 0.000000 45 H 11.662265 9.216704 2.261777 10.139975 0.000000 46 H 8.478408 7.876650 4.774548 7.340664 4.286962 47 H 13.210012 11.081647 4.705398 11.281227 2.454514 48 H 10.520689 10.016827 6.327692 8.865424 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8418971176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2165 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 766. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 4 cycles NFock= 4 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 0.000000400 -0.000001383 -0.000000877 2 9 0.000000148 -0.000001129 -0.000000244 3 9 -0.000000003 0.000000404 0.000000037 4 8 -0.000000227 0.000000737 0.000000387 5 7 -0.000000108 -0.000000528 0.000001202 6 7 -0.000000042 -0.000000118 -0.000000748 7 7 -0.000000065 0.000000166 0.000001625 8 7 -0.000000231 -0.000000700 0.000002430 9 7 -0.000000235 0.000001329 -0.000000079 10 6 -0.000000018 0.000000078 -0.000000241 11 6 0.000000098 -0.000000253 -0.000000713 12 6 0.000000005 -0.000000623 0.000000562 13 6 -0.000000068 0.000000131 0.000000140 14 6 0.000000082 0.000000482 -0.000001255 15 6 0.000000200 -0.000000381 -0.000000882 16 6 0.000000073 -0.000000407 -0.000000253 17 6 -0.000000037 0.000000773 0.000000327 18 6 -0.000000022 -0.000000408 -0.000000703 19 6 0.000000241 -0.000000378 0.000000021 20 6 -0.000000061 0.000000900 0.000000141 21 6 -0.000000092 -0.000000679 0.000001900 22 6 0.000000238 -0.000001253 -0.000000748 23 6 -0.000000268 0.000000262 -0.000000096 24 6 0.000000107 -0.000000095 -0.000000523 25 6 -0.000000171 0.000000050 0.000002263 26 6 0.000000169 -0.000000493 -0.000000668 27 6 -0.000000088 0.000000649 -0.000000281 28 6 0.000000137 -0.000000023 -0.000000642 29 6 -0.000000006 0.000001027 -0.000000233 30 6 -0.000000151 0.000000634 -0.000000276 31 6 -0.000000030 0.000000986 -0.000000162 32 1 0.000000162 -0.000000669 -0.000000924 33 1 0.000000112 -0.000000638 0.000000652 34 1 0.000000138 -0.000001152 0.000000426 35 1 -0.000000046 0.000000886 -0.000001074 36 1 0.000000062 0.000000645 -0.000001265 37 1 0.000000133 0.000000314 -0.000001820 38 1 -0.000000172 0.000000553 0.000000840 39 1 -0.000000218 0.000001233 0.000000275 40 1 0.000000093 -0.000000845 -0.000000255 41 1 -0.000000240 0.000001416 0.000000276 42 1 0.000000102 -0.000001483 0.000001517 43 1 0.000000294 -0.000001605 -0.000000940 44 1 -0.000000300 0.000000453 0.000002716 45 1 0.000000208 -0.000000944 -0.000000921 46 1 -0.000000175 0.000000859 -0.000000235 47 1 0.000000078 -0.000000304 -0.000000708 48 1 -0.000000204 0.000001522 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 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= -1.77D-11 DEPred=-3.49D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.77512983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 0.00000 0.00000 0.00000 0.00000 3.30364 R2 3.24529 -0.00000 0.00000 -0.00000 -0.00000 3.24529 R3 2.56169 -0.00000 0.00000 0.00000 0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 -0.00000 0.00000 -0.00000 -0.00000 2.65912 R6 1.84446 -0.00000 0.00000 -0.00000 -0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 -0.00000 0.00000 -0.00000 -0.00000 2.44412 R11 2.60772 0.00000 0.00000 0.00000 0.00000 2.60772 R12 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R13 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R14 2.55734 0.00000 0.00000 0.00000 0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 0.00000 0.00000 0.00000 0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 R19 2.89440 -0.00000 0.00000 -0.00000 -0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R22 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 -0.00000 0.00000 -0.00000 -0.00000 2.62940 R25 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R26 2.05888 -0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R28 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 0.00000 0.00000 0.00000 0.00000 2.57962 R33 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R34 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R35 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R36 2.61361 0.00000 0.00000 0.00000 0.00000 2.61361 R37 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R41 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R45 2.61606 0.00000 0.00000 0.00000 0.00000 2.61606 R46 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R47 2.64213 -0.00000 0.00000 -0.00000 -0.00000 2.64213 R48 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R49 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R50 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A3 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A4 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A5 2.27544 -0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 -0.00000 0.00000 -0.00000 -0.00000 1.95870 A7 1.79520 -0.00000 0.00000 -0.00000 -0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A14 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 0.00000 0.00000 0.00000 0.00000 1.94163 A16 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A17 1.85512 0.00000 0.00000 0.00000 0.00000 1.85512 A18 1.91676 -0.00000 0.00000 -0.00000 -0.00000 1.91676 A19 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A22 1.89282 0.00000 0.00000 0.00000 0.00000 1.89282 A23 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A24 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90867 -0.00000 0.00000 -0.00000 -0.00000 1.90867 A27 2.14193 0.00000 0.00000 0.00000 0.00000 2.14193 A28 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11084 A29 2.03039 -0.00000 0.00000 -0.00000 -0.00000 2.03039 A30 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A31 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A32 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A33 1.89991 -0.00000 0.00000 -0.00000 -0.00000 1.89991 A34 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A35 1.89087 -0.00000 0.00000 -0.00000 -0.00000 1.89087 A36 1.98288 0.00000 0.00000 -0.00000 -0.00000 1.98288 A37 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A38 2.18890 -0.00000 0.00000 0.00000 0.00000 2.18890 A39 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A40 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04385 A41 2.16154 0.00000 0.00000 0.00000 0.00000 2.16154 A42 2.13067 0.00000 0.00000 0.00000 0.00000 2.13067 A43 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A45 1.99961 0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A47 2.21042 -0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A50 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A54 1.92902 -0.00000 0.00000 -0.00000 -0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 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A77 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A82 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13134 D5 -2.80331 0.00000 0.00000 0.00000 0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 0.00000 0.00000 -0.72204 D7 1.39997 -0.00000 0.00000 -0.00000 -0.00000 1.39997 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D10 -0.98771 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00330 D121 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.025025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756061 2.566259 2 9 0 -3.543386 -1.064394 1.751917 3 9 0 -7.013216 -1.084962 -1.384354 4 8 0 -0.862907 0.247616 -1.285226 5 7 0 -2.102865 2.038668 0.692642 6 7 0 1.537949 -1.033562 0.245859 7 7 0 -1.813326 2.731634 -0.432853 8 7 0 -3.461672 3.752064 0.709162 9 7 0 8.616650 1.011327 -1.643870 10 6 0 -1.550182 -0.226184 -0.152431 11 6 0 -0.892478 -1.580429 0.255433 12 6 0 -1.404840 0.801800 0.992789 13 6 0 -3.031914 -0.458058 -0.478803 14 6 0 -0.804407 -2.536394 -0.938021 15 6 0 0.471521 -1.408346 0.874413 16 6 0 -3.957970 -0.864481 0.476857 17 6 0 -3.518057 -0.274825 -1.772118 18 6 0 2.642584 -0.990287 1.071785 19 6 0 -5.295656 -1.082356 0.208399 20 6 0 -4.853718 -0.481087 -2.094473 21 6 0 -3.089153 2.662012 1.353799 22 6 0 2.397833 -1.348102 2.366194 23 6 0 -5.720262 -0.881225 -1.093547 24 6 0 3.937129 -0.570121 0.504536 25 6 0 -2.655614 3.746364 -0.377863 26 6 0 5.120660 -0.636164 1.247387 27 6 0 3.989602 -0.091614 -0.808311 28 6 0 6.324531 -0.230054 0.700046 29 6 0 5.189457 0.316137 -1.365573 30 6 0 6.364499 0.249916 -0.612537 31 6 0 7.610706 0.671243 -1.184029 32 1 0 -1.541913 -2.019591 1.017011 33 1 0 -0.345654 1.026699 1.126248 34 1 0 -1.811774 0.414549 1.925210 35 1 0 -0.142165 -2.124430 -1.698786 36 1 0 -1.790167 -2.697944 -1.378315 37 1 0 -0.409413 -3.502333 -0.615980 38 1 0 -1.040493 1.204238 -1.362691 39 1 0 -2.815918 0.030290 -2.537548 40 1 0 -5.977903 -1.396749 0.987560 41 1 0 -5.224073 -0.337062 -3.102020 42 1 0 -3.493216 2.294097 2.286076 43 1 0 3.083716 -1.388992 3.198406 44 1 0 -2.683386 4.505149 -1.146686 45 1 0 5.108733 -1.015417 2.262802 46 1 0 3.073010 -0.043923 -1.382753 47 1 0 7.237115 -0.285465 1.282090 48 1 0 5.221898 0.687629 -2.383311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628544 4.258001 6.293799 0.000000 5 N 5.099212 3.581363 6.179202 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784740 7 N 5.971787 4.709157 6.520017 2.792881 1.353061 8 N 7.173326 4.928720 6.355557 4.797117 2.186860 9 N 9.348713 12.794782 15.771953 9.517030 11.019197 10 C 3.870985 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087567 6.355929 2.390868 3.841100 12 C 3.691355 2.938083 6.376878 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419274 2.910165 14 C 3.908880 4.111515 6.391806 2.806187 5.027549 15 C 1.748212 4.124050 7.824826 3.030997 4.306090 16 C 5.219906 1.355589 3.584307 3.731101 3.451993 17 C 6.257884 3.611493 3.608715 2.749515 3.664705 18 C 2.536378 6.223687 9.963737 4.401859 5.642482 19 C 6.516369 2.335213 2.342410 4.863025 4.491013 20 C 7.393016 4.105110 2.352099 4.136721 4.656647 21 C 5.972007 3.775040 6.077464 4.213067 1.341063 22 C 1.717332 5.979624 10.134284 5.148942 5.875991 23 C 7.477733 3.587340 1.340824 4.990483 4.980141 24 C 3.983455 7.599893 11.123985 5.187705 6.581998 25 C 7.105370 5.335494 6.583573 4.034643 2.089913 26 C 4.708383 8.689282 12.424107 6.557306 7.722809 27 C 4.970610 8.015421 11.062576 4.887675 6.626396 28 C 6.081072 9.958832 13.526681 7.471862 8.727437 29 C 6.287753 9.374814 12.282861 6.053285 7.770542 30 C 6.763471 10.270551 13.466286 7.258643 8.752107 31 C 8.193882 11.663875 14.730360 8.484799 9.987252 32 H 2.772095 2.336317 6.047747 3.301753 4.109665 33 H 3.316584 3.871643 7.430924 2.586451 2.073617 34 H 3.412144 2.283809 6.344821 3.351883 2.059544 35 H 4.371215 4.959770 6.956343 2.513384 5.186005 36 H 4.780916 3.942158 5.466442 3.089466 5.179009 37 H 3.808040 4.623014 7.074199 3.836100 5.939946 38 H 5.232230 4.594774 6.396431 0.976045 2.459533 39 H 6.472754 4.486319 4.493435 2.330192 3.869904 40 H 6.911908 2.573242 2.606734 5.833754 5.187002 41 H 8.350652 5.187911 2.590514 4.760500 5.457608 42 H 5.866584 3.401075 6.105776 4.884754 2.130107 43 H 2.453443 6.790889 11.092438 6.193325 6.702860 44 H 8.044870 6.337294 7.074832 4.632486 3.131079 45 H 4.439776 8.667327 12.658920 7.060045 7.987489 46 H 4.895009 7.392172 10.139809 3.947904 5.952657 47 H 6.782489 10.818811 14.519679 8.513850 9.642836 48 H 7.109292 9.848853 12.403146 6.198730 8.058471 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.936359 2.250005 0.000000 9 N 7.606619 10.640038 12.606913 0.000000 10 C 3.216682 2.982712 4.496954 10.349893 0.000000 11 C 2.491210 4.462688 5.936507 10.037333 1.559778 12 C 3.547741 2.433840 3.607639 10.364658 1.545770 13 C 4.662616 3.414851 4.395576 11.798539 1.534867 14 C 3.024352 5.387507 7.022747 10.091623 2.551549 15 C 1.293372 4.906007 6.490543 8.862262 2.557185 16 C 5.503369 4.284754 4.648953 12.889422 2.569216 17 C 5.496463 3.706554 4.730304 12.203350 2.549174 18 C 1.379944 5.997646 7.738432 6.860810 4.434167 19 C 6.833882 5.204263 5.194794 14.190372 3.858991 20 C 6.829040 4.725097 5.264763 13.560278 3.840554 21 C 6.024522 2.196521 1.320053 12.195761 3.602615 22 C 2.309579 6.497135 7.943000 7.766672 4.815495 23 C 7.382333 5.362221 5.460618 14.471753 4.324852 24 C 2.457185 6.696867 8.571197 5.386514 5.537191 25 C 6.389264 1.319905 1.353287 11.668210 4.129641 26 C 3.741230 7.889577 9.654152 4.826546 6.828448 27 C 2.830043 6.464184 8.520450 4.829514 5.580098 28 C 4.874759 8.733829 10.565373 3.505536 7.920721 29 C 4.213301 7.466161 9.536884 3.508046 6.869392 30 C 5.067518 8.547984 10.515016 2.591443 7.942325 31 C 6.467559 9.675839 11.647884 1.157166 9.262366 32 H 3.324527 4.974928 6.090340 10.929920 2.141021 33 H 2.927067 2.737090 4.160667 9.380654 2.157690 34 H 4.017199 3.305957 3.916624 11.038410 2.189878 35 H 2.791849 5.289302 7.165928 9.303377 2.824368 36 H 4.060107 5.511330 6.982413 11.051292 2.769473 37 H 3.260340 6.392719 7.981138 10.143939 3.499912 38 H 3.774062 1.948027 4.079964 9.663161 1.941808 39 H 5.275916 3.568221 4.980937 11.509330 2.712314 40 H 7.561088 6.033641 5.737526 15.024121 4.719589 41 H 7.577489 5.307970 5.861068 13.982487 4.712732 42 H 6.367765 3.225841 2.147864 12.796048 4.009180 43 H 3.351606 7.358439 8.687284 7.734502 5.835516 44 H 7.101843 2.100456 2.148729 11.838277 4.965703 45 H 4.101084 8.319967 9.929477 5.628077 7.127228 46 H 2.447075 5.699325 7.841409 5.649219 4.787568 47 H 5.840712 9.693008 11.449626 3.485115 8.903817 48 H 4.842160 7.581333 9.713833 3.489397 7.188389 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080933 0.000000 15 C 1.507727 2.901635 3.874055 2.487046 0.000000 16 C 3.155765 3.092111 1.391419 3.839549 4.480427 17 C 3.565001 3.642736 1.393762 3.629643 4.919932 18 C 3.675780 4.427127 5.906566 4.279195 2.219739 19 C 4.431509 4.393605 2.446737 4.857965 5.814652 20 C 4.735191 4.803305 2.435136 4.685999 6.167030 21 C 4.902049 2.535276 3.618915 6.123392 5.429182 22 C 3.916048 4.579153 6.194219 4.752285 2.437154 23 C 5.061239 5.080181 2.790016 5.189355 6.518351 24 C 4.940433 5.536894 7.038969 5.331919 3.584672 25 C 5.646630 3.480457 4.222435 6.573720 6.157776 26 C 6.167125 6.686906 8.335222 6.594945 4.727565 27 C 5.213715 5.756923 7.038789 5.382964 4.116095 28 C 7.355705 7.803435 9.433172 7.669695 5.972981 29 C 6.573777 7.020149 8.305220 6.651777 5.500027 30 C 7.534404 7.952627 9.423996 7.698225 6.299844 31 C 8.913260 9.275541 10.725579 9.009083 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090994 3.463624 4.143343 2.580822 34 H 2.759202 1.088562 2.833631 4.233314 3.104924 35 H 2.162840 4.171540 3.551873 1.089514 2.740572 36 H 2.173435 4.244858 2.714432 1.091641 3.442830 37 H 2.164816 4.701550 4.020440 1.092139 2.717001 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754302 3.879388 2.126868 3.632152 4.951606 40 H 5.141138 5.074106 3.422019 5.636640 6.450426 41 H 5.619712 5.714106 3.420740 5.390120 7.028474 42 H 5.089136 2.874171 3.928323 6.399855 5.605356 43 H 4.950541 5.459986 7.196488 5.791723 3.496410 44 H 6.496733 4.463947 5.020056 7.290914 7.000550 45 H 6.353212 6.880541 8.607972 6.893755 4.856517 46 H 4.557367 5.139026 6.185364 4.630827 3.704618 47 H 8.295857 8.714886 10.420341 8.640697 6.870250 48 H 7.035101 7.438061 8.547817 6.985667 6.129597 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628504 6.822988 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736311 4.310491 6.802324 4.494540 4.988320 22 C 6.648286 7.298994 1.365074 7.994778 8.557701 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900633 7.800651 1.474503 9.251725 9.167430 25 C 4.866885 4.342548 7.253153 5.534444 5.064558 26 C 9.114130 9.158352 2.509402 10.477510 10.520470 27 C 8.087823 7.571489 2.481297 9.393152 8.944843 28 C 10.304471 10.148406 3.777946 11.661770 11.524998 29 C 9.405521 8.737008 3.759524 10.694427 10.101100 30 C 10.439445 9.964180 4.269391 11.764697 11.339263 31 C 11.787759 11.184376 5.703650 13.099166 12.550643 32 H 2.731917 3.837785 4.309580 3.952575 4.797539 33 H 4.128813 4.489837 3.605657 5.458304 5.741873 34 H 2.887871 4.129997 4.747968 4.162403 5.119906 35 H 4.569601 3.850072 4.088664 5.593008 5.005584 36 H 3.391551 3.002031 5.344938 4.173276 3.848724 37 H 4.554647 4.627864 4.298094 5.514640 5.573662 38 H 4.021841 2.914375 4.930280 5.079690 4.232789 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669589 4.803012 7.064681 4.354994 5.361140 43 H 7.567515 8.338519 2.208185 8.902137 9.583408 44 H 5.752684 4.892442 7.967897 6.315094 5.520071 45 H 9.242158 9.552516 2.738804 10.605488 10.886771 46 H 7.318889 6.606594 2.665639 8.581648 7.970612 47 H 11.238932 11.180431 4.653034 12.603897 12.554987 48 H 9.739589 8.814005 4.626658 10.975826 10.147283 21 22 23 24 25 21 C 0.000000 22 C 6.871169 0.000000 23 C 5.046461 8.836925 0.000000 24 C 7.780525 2.537805 9.793664 0.000000 25 C 2.088642 7.682497 5.596325 7.929372 0.000000 26 C 8.848181 3.028592 11.093494 1.398905 9.072950 27 C 7.897211 3.766957 9.746092 1.398316 7.685978 28 C 9.869593 4.409652 12.195000 2.419412 9.880121 29 C 9.024050 4.948629 10.978599 2.418901 8.619000 30 C 9.952699 5.211615 12.147110 2.795073 9.676913 31 C 11.175451 6.622377 13.421366 4.229350 10.747260 32 H 4.942143 4.218151 4.817565 5.690650 6.035912 33 H 3.202002 3.834562 6.119974 4.612872 3.872317 34 H 2.647508 4.584997 5.105703 6.003148 4.137294 35 H 6.396329 4.855753 5.746915 4.889902 6.521386 36 H 6.154749 5.777782 4.339033 6.393331 6.578678 37 H 7.004297 4.627602 5.941666 5.361516 7.592478 38 H 3.701544 5.678125 5.130480 5.604606 3.168740 39 H 4.705657 7.289022 3.369156 7.430909 4.301064 40 H 4.995253 8.488578 2.159434 9.961149 6.273245 41 H 5.779848 9.434882 2.139224 9.848309 5.540071 42 H 1.080634 6.926507 5.144342 8.160127 3.147575 43 H 7.610356 1.079206 9.807585 2.942074 8.491259 44 H 3.132766 8.509974 6.183725 8.503889 1.080562 45 H 9.030786 2.733194 11.337999 2.159269 9.483288 46 H 7.265194 4.026332 8.837779 2.141366 6.942133 47 H 10.738928 5.071798 13.186819 3.402283 10.810975 48 H 9.324041 5.888747 11.129046 3.401798 8.685210 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808585 6.135679 8.073652 7.512900 8.385550 33 H 5.714925 4.877252 6.800914 6.111589 6.975164 34 H 7.044294 6.433063 8.253241 7.736677 8.562634 35 H 6.212262 4.690074 7.152707 5.873124 7.011001 36 H 7.674945 6.365815 8.732605 7.602631 8.704876 37 H 6.501444 5.569680 7.601693 6.818354 7.743725 38 H 6.939697 5.223833 7.781751 6.292933 7.503823 39 H 8.818115 7.022836 9.700391 8.095755 9.382641 40 H 11.127627 10.211743 12.360975 11.540413 12.554150 41 H 11.225876 9.498060 12.158840 10.577500 11.867479 42 H 9.157738 8.441530 10.260360 9.624743 10.476411 43 H 2.919309 4.307853 4.252978 5.307684 5.288936 44 H 9.647166 8.110086 10.342878 8.920616 10.012819 45 H 1.083993 3.396704 2.130062 3.865831 3.383132 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867000 1.083815 3.400727 2.153532 48 H 3.865831 2.146253 3.400740 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292611 3.274577 0.000000 34 H 9.925543 2.612027 1.778364 0.000000 35 H 8.257589 3.057096 4.236960 4.729413 0.000000 36 H 9.988273 2.501875 4.715127 4.538871 1.774128 37 H 9.058904 2.479464 4.852994 4.875062 1.772712 38 H 8.669444 4.038252 2.590201 3.468253 3.464098 39 H 10.533628 4.296509 4.529728 4.590444 3.534867 40 H 13.915556 4.479598 6.133072 4.638601 6.465431 41 H 13.016409 5.775432 6.598262 6.122233 5.566824 42 H 11.746165 4.901634 3.585896 2.547582 6.828766 43 H 6.629023 5.152920 4.678673 5.370252 5.910133 44 H 10.984925 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840428 5.933998 7.074757 6.670534 46 H 4.598004 5.564139 4.373623 5.917257 3.842621 47 H 2.671442 8.952587 7.697042 9.098683 8.168304 48 H 2.673004 8.039924 6.590114 8.252907 6.095033 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973572 4.807041 0.000000 39 H 3.136757 4.686482 2.431168 0.000000 40 H 4.982730 6.165460 6.055314 4.945805 0.000000 41 H 4.509615 6.275371 4.785730 2.500557 4.291370 42 H 6.422508 7.178466 4.529586 5.371305 4.634885 43 H 6.812817 5.587281 6.673646 8.349923 9.327424 44 H 7.261958 8.341005 3.693477 4.687902 7.088106 45 H 7.980191 6.702393 7.475563 9.323999 11.166251 46 H 5.540247 4.967475 4.298745 6.001543 9.453441 47 H 9.715433 8.510012 8.816625 10.758848 13.264932 48 H 7.851190 7.238157 6.366011 8.066125 11.880360 41 42 43 44 45 41 H 0.000000 42 H 6.241029 0.000000 43 H 10.479565 7.592992 0.000000 44 H 5.807359 4.162743 9.320954 0.000000 45 H 11.662262 9.216668 2.261771 10.139939 0.000000 46 H 8.478407 7.876673 4.774552 7.340700 4.286962 47 H 13.210007 11.081613 4.705398 11.281192 2.454514 48 H 10.520686 10.016843 6.327697 8.865451 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748648 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8422738754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3451 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1638 1443. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000202 -0.000001337 -0.000001005 2 9 0.000000220 -0.000001148 -0.000000261 3 9 -0.000000051 0.000000382 0.000000011 4 8 -0.000000031 0.000000593 0.000000183 5 7 0.000000026 -0.000000538 0.000001388 6 7 0.000000230 -0.000000021 -0.000000570 7 7 -0.000000242 0.000000118 0.000001687 8 7 -0.000000058 -0.000000486 0.000002316 9 7 -0.000000247 0.000001278 -0.000000027 10 6 0.000000013 -0.000000035 0.000000190 11 6 0.000000085 -0.000000152 -0.000000767 12 6 0.000000042 -0.000000633 0.000000637 13 6 0.000000034 0.000000104 -0.000000032 14 6 0.000000034 0.000000445 -0.000001282 15 6 0.000000094 -0.000000531 -0.000000620 16 6 0.000000007 -0.000000534 0.000000026 17 6 -0.000000187 0.000000788 0.000000084 18 6 0.000000200 -0.000000542 -0.000000759 19 6 0.000000022 -0.000000403 -0.000000182 20 6 -0.000000229 0.000000874 0.000000210 21 6 -0.000000004 -0.000000984 0.000001644 22 6 0.000000256 -0.000001075 -0.000000955 23 6 0.000000061 0.000000336 0.000000020 24 6 0.000000050 -0.000000067 -0.000000596 25 6 -0.000000293 0.000000108 0.000002325 26 6 0.000000016 -0.000000453 -0.000000740 27 6 -0.000000094 0.000000633 -0.000000236 28 6 0.000000018 -0.000000237 -0.000000334 29 6 -0.000000403 0.000001030 -0.000000239 30 6 -0.000000146 0.000000623 -0.000000299 31 6 0.000000218 0.000001147 -0.000000379 32 1 0.000000167 -0.000000617 -0.000000927 33 1 -0.000000001 -0.000000634 0.000000629 34 1 0.000000116 -0.000001156 0.000000427 35 1 -0.000000018 0.000000925 -0.000001105 36 1 -0.000000003 0.000000654 -0.000001283 37 1 0.000000116 0.000000308 -0.000001817 38 1 -0.000000176 0.000000759 0.000000751 39 1 -0.000000199 0.000001241 0.000000290 40 1 0.000000168 -0.000000856 -0.000000243 41 1 -0.000000221 0.000001426 0.000000282 42 1 0.000000044 -0.000001395 0.000001602 43 1 0.000000318 -0.000001571 -0.000000949 44 1 -0.000000325 0.000000488 0.000002712 45 1 0.000000259 -0.000001053 -0.000000931 46 1 -0.000000065 0.000000982 -0.000000182 47 1 0.000000198 -0.000000420 -0.000000678 48 1 -0.000000218 0.000001638 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002712 RMS 0.000000746 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 0.000000094 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.36D-11 DEPred=-7.03D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.13313172D-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: 0.18182 0.81818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 -0.00000 0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 -0.00000 0.00000 3.24529 R3 2.56169 0.00000 -0.00000 0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53379 R5 2.65912 0.00000 0.00000 -0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 -0.00000 0.00000 1.84446 R7 2.55691 0.00000 0.00000 -0.00000 0.00000 2.55691 R8 2.74314 0.00000 0.00000 -0.00000 0.00000 2.74314 R9 2.53424 -0.00000 -0.00000 0.00000 -0.00000 2.53424 R10 2.44412 0.00000 0.00000 -0.00000 0.00000 2.44412 R11 2.60772 -0.00000 -0.00000 0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R14 2.55734 -0.00000 -0.00000 0.00000 -0.00000 2.55734 R15 2.18673 -0.00000 0.00000 -0.00000 -0.00000 2.18673 R16 2.94755 -0.00000 -0.00000 0.00000 -0.00000 2.94755 R17 2.92108 -0.00000 0.00000 -0.00000 -0.00000 2.92108 R18 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 -0.00000 0.00000 2.89440 R20 2.84919 0.00000 0.00000 -0.00000 0.00000 2.84919 R21 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R23 2.05708 0.00000 0.00000 -0.00000 0.00000 2.05708 R24 2.62940 0.00000 0.00000 -0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 -0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 -0.00000 -0.00000 2.05888 R27 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R28 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 0.00000 2.61093 R30 2.62559 0.00000 0.00000 -0.00000 0.00000 2.62559 R31 2.04578 0.00000 -0.00000 -0.00000 -0.00000 2.04578 R32 2.57962 -0.00000 -0.00000 0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 -0.00000 0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 -0.00000 0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 -0.00000 0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R38 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R39 2.03940 0.00000 0.00000 -0.00000 0.00000 2.03940 R40 2.64355 -0.00000 -0.00000 0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 -0.00000 0.00000 -0.00000 2.64244 R42 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R43 2.61426 -0.00000 -0.00000 0.00000 -0.00000 2.61426 R44 2.04845 -0.00000 0.00000 -0.00000 0.00000 2.04845 R45 2.61606 -0.00000 -0.00000 0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 -0.00000 0.00000 0.00000 2.04615 R47 2.64213 0.00000 0.00000 -0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 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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 0.000015 0.000004 NO Predicted change in Energy=-3.957878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756049 2.566264 2 9 0 -3.543386 -1.064397 1.751916 3 9 0 -7.013214 -1.084972 -1.384357 4 8 0 -0.862906 0.247616 -1.285225 5 7 0 -2.102869 2.038670 0.692638 6 7 0 1.537950 -1.033560 0.245861 7 7 0 -1.813329 2.731634 -0.432858 8 7 0 -3.461674 3.752068 0.709155 9 7 0 8.616652 1.011320 -1.643873 10 6 0 -1.550182 -0.226183 -0.152430 11 6 0 -0.892477 -1.580426 0.255438 12 6 0 -1.404844 0.801803 0.992789 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804405 -2.536394 -0.938014 15 6 0 0.471521 -1.408341 0.874417 16 6 0 -3.957970 -0.864485 0.476857 17 6 0 -3.518057 -0.274828 -1.772119 18 6 0 2.642584 -0.990282 1.071787 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853717 -0.481092 -2.094474 21 6 0 -3.089156 2.662017 1.353794 22 6 0 2.397834 -1.348091 2.366197 23 6 0 -5.720261 -0.881232 -1.093549 24 6 0 3.937130 -0.570120 0.504536 25 6 0 -2.655616 3.746365 -0.377870 26 6 0 5.120665 -0.636191 1.247378 27 6 0 3.989599 -0.091588 -0.808302 28 6 0 6.324537 -0.230082 0.700036 29 6 0 5.189454 0.316161 -1.365564 30 6 0 6.364500 0.249913 -0.612538 31 6 0 7.610708 0.671237 -1.184031 32 1 0 -1.541912 -2.019587 1.017017 33 1 0 -0.345658 1.026703 1.126250 34 1 0 -1.811780 0.414553 1.925210 35 1 0 -0.142164 -2.124430 -1.698780 36 1 0 -1.790166 -2.697945 -1.378308 37 1 0 -0.409411 -3.502332 -0.615971 38 1 0 -1.040493 1.204237 -1.362692 39 1 0 -2.815917 0.030289 -2.537548 40 1 0 -5.977902 -1.396758 0.987558 41 1 0 -5.224071 -0.337068 -3.102021 42 1 0 -3.493221 2.294105 2.286072 43 1 0 3.083717 -1.388976 3.198410 44 1 0 -2.683387 4.505148 -1.146695 45 1 0 5.108742 -1.015465 2.262784 46 1 0 3.073003 -0.043877 -1.382737 47 1 0 7.237125 -0.285515 1.282072 48 1 0 5.221891 0.687673 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099211 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784743 7 N 5.971785 4.709160 6.520019 2.792880 1.353061 8 N 7.173324 4.928729 6.355563 4.797117 2.186860 9 N 9.348713 12.794784 15.771953 9.517032 11.019204 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111510 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219906 1.355589 3.584307 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963737 4.401859 5.642485 19 C 6.516369 2.335213 2.342410 4.863025 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972006 3.775048 6.077469 4.213068 1.341063 22 C 1.717333 5.979625 10.134284 5.148941 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123985 5.187705 6.582003 25 C 7.105367 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689287 12.424108 6.557310 7.722827 27 C 4.970610 8.015418 11.062574 4.887670 6.626386 28 C 6.081072 9.958837 13.526682 7.471867 8.727454 29 C 6.287752 9.374812 12.282859 6.053281 7.770534 30 C 6.763470 10.270553 13.466287 7.258644 8.752113 31 C 8.193881 11.663877 14.730360 8.484800 9.987259 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344819 3.351883 2.059544 35 H 4.371216 4.959766 6.956340 2.513384 5.186006 36 H 4.780917 3.942152 5.466439 3.089467 5.179009 37 H 3.808043 4.623009 7.074197 3.836100 5.939947 38 H 5.232228 4.594775 6.396432 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330192 3.869902 40 H 6.911908 2.573242 2.606735 5.833754 5.187006 41 H 8.350653 5.187911 2.590514 4.760500 5.457607 42 H 5.866585 3.401084 6.105781 4.884755 2.130107 43 H 2.453444 6.790890 11.092439 6.193323 6.702859 44 H 8.044867 6.337300 7.074838 4.632486 3.131079 45 H 4.439776 8.667335 12.658922 7.060051 7.987517 46 H 4.895008 7.392165 10.139806 3.947893 5.952633 47 H 6.782488 10.818818 14.519682 8.513856 9.642861 48 H 7.109291 9.848849 12.403143 6.198724 8.058454 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640044 12.606919 0.000000 10 C 3.216683 2.982711 4.496956 10.349895 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414852 4.395579 11.798541 1.534867 14 C 3.024351 5.387507 7.022749 10.091622 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648960 12.889424 2.569216 17 C 5.496464 3.706552 4.730305 12.203351 2.549174 18 C 1.379944 5.997648 7.738434 6.860809 4.434168 19 C 6.833882 5.204266 5.194802 14.190374 3.858991 20 C 6.829040 4.725096 5.264766 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195768 3.602617 22 C 2.309579 6.497135 7.943000 7.766671 4.815495 23 C 7.382333 5.362223 5.460624 14.471754 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537192 25 C 6.389265 1.319905 1.353287 11.668215 4.129642 26 C 3.741228 7.889595 9.654173 4.826546 6.828453 27 C 2.830045 6.464171 8.520436 4.829514 5.580095 28 C 4.874758 8.733846 10.565393 3.505536 7.920727 29 C 4.213302 7.466151 9.536872 3.508047 6.869390 30 C 5.067518 8.547989 10.515021 2.591444 7.942327 31 C 6.467559 9.675844 11.647889 1.157166 9.262369 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927071 2.737090 4.160666 9.380662 2.157690 34 H 4.017204 3.305957 3.916624 11.038418 2.189877 35 H 2.791847 5.289302 7.165928 9.303376 2.824368 36 H 4.060106 5.511329 6.982414 11.051291 2.769472 37 H 3.260338 6.392718 7.981139 10.143937 3.499911 38 H 3.774062 1.948026 4.079964 9.663164 1.941808 39 H 5.275917 3.568217 4.980936 11.509332 2.712315 40 H 7.561088 6.033645 5.737536 15.024123 4.719589 41 H 7.577489 5.307968 5.861069 13.982488 4.712732 42 H 6.367769 3.225841 2.147864 12.796055 4.009182 43 H 3.351606 7.358437 8.687282 7.734500 5.835515 44 H 7.101843 2.100456 2.148729 11.838281 4.965703 45 H 4.101081 8.319994 9.929510 5.628078 7.127236 46 H 2.447078 5.699295 7.841378 5.649219 4.787560 47 H 5.840711 9.693033 11.449656 3.485115 8.903824 48 H 4.842162 7.581313 9.713809 3.489397 7.188385 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480427 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427131 5.906567 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857962 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518351 24 C 4.940433 5.536899 7.038970 5.331918 3.584672 25 C 5.646631 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686921 8.335226 6.594935 4.727563 27 C 5.213717 5.756917 7.038787 5.382971 4.116096 28 C 7.355704 7.803449 9.433176 7.669687 5.972980 29 C 6.573779 7.020145 8.305218 6.651783 5.500028 30 C 7.534404 7.952633 9.423997 7.698224 6.299844 31 C 8.913261 9.275547 10.725580 9.009082 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879387 2.126868 3.632155 4.951607 40 H 5.141136 5.074106 3.422018 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605359 43 H 4.950541 5.459987 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353208 6.880563 8.607978 6.893740 4.856514 46 H 4.557371 5.139009 6.185358 4.630843 3.704620 47 H 8.295854 8.714906 10.420347 8.640686 6.870249 48 H 7.035104 7.438051 8.547813 6.985678 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310491 6.802328 4.494547 4.988322 22 C 6.648287 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866890 4.342548 7.253155 5.534449 5.064560 26 C 9.114134 9.158354 2.509402 10.477513 10.520472 27 C 8.087821 7.571487 2.481297 9.393149 8.944841 28 C 10.304475 10.148408 3.777946 11.661773 11.525001 29 C 9.405519 8.737007 3.759524 10.694425 10.101098 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787760 11.184377 5.703650 13.099167 12.550644 32 H 2.731916 3.837787 4.309580 3.952574 4.797540 33 H 4.128813 4.489837 3.605661 5.458304 5.741872 34 H 2.887870 4.129995 4.747974 4.162402 5.119904 35 H 4.569598 3.850072 4.088662 5.593005 5.005583 36 H 3.391546 3.002031 5.344937 4.173272 3.848724 37 H 4.554643 4.627865 4.298092 5.514636 5.573662 38 H 4.021843 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669597 4.803014 7.064686 4.355001 5.361142 43 H 7.567515 8.338519 2.208185 8.902138 9.583409 44 H 5.752690 4.892442 7.967897 6.315101 5.520072 45 H 9.242164 9.552520 2.738803 10.605492 10.886773 46 H 7.318884 6.606589 2.665639 8.581643 7.970609 47 H 11.238938 11.180435 4.653034 12.603901 12.554990 48 H 9.739585 8.814002 4.626657 10.975823 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046465 8.836926 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682496 5.596329 7.929375 0.000000 26 C 8.848201 3.028592 11.093496 1.398905 9.072969 27 C 7.897200 3.766956 9.746090 1.398316 7.685963 28 C 9.869612 4.409652 12.195002 2.419412 9.880139 29 C 9.024041 4.948628 10.978597 2.418901 8.618988 30 C 9.952704 5.211614 12.147111 2.795073 9.676918 31 C 11.175458 6.622376 13.421366 4.229350 10.747265 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612879 3.872317 34 H 2.647508 4.585001 5.105701 6.003155 4.137294 35 H 6.396330 4.855753 5.746913 4.889901 6.521386 36 H 6.154750 5.777782 4.339030 6.393330 6.578679 37 H 7.004299 4.627603 5.941664 5.361513 7.592479 38 H 3.701544 5.678124 5.130481 5.604607 3.168739 39 H 4.705655 7.289023 3.369156 7.430910 4.301061 40 H 4.995261 8.488578 2.159434 9.961149 6.273252 41 H 5.779849 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926509 5.144347 8.160133 3.147575 43 H 7.610355 1.079206 9.807586 2.942074 8.491257 44 H 3.132766 8.509972 6.183729 8.503891 1.080562 45 H 9.030817 2.733195 11.338002 2.159269 9.483318 46 H 7.265168 4.026330 8.837775 2.141366 6.942101 47 H 10.738956 5.071798 13.186823 3.402283 10.811003 48 H 9.324022 5.888745 11.129043 3.401798 8.685186 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714944 4.877245 6.800931 6.111585 6.975171 34 H 7.044311 6.433060 8.253257 7.736675 8.562641 35 H 6.212252 4.690082 7.152698 5.873131 7.010999 36 H 7.674936 6.365822 8.732597 7.602637 8.704875 37 H 6.501429 5.569691 7.601680 6.818362 7.743722 38 H 6.939705 5.223824 7.781760 6.292927 7.503825 39 H 8.818118 7.022834 9.700394 8.095754 9.382642 40 H 11.127630 10.211741 12.360978 11.540411 12.554151 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157759 8.441520 10.260379 9.624736 10.476417 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647185 8.110070 10.342897 8.920602 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292618 3.274575 0.000000 34 H 9.925550 2.612026 1.778364 0.000000 35 H 8.257588 3.057096 4.236962 4.729414 0.000000 36 H 9.988272 2.501875 4.715127 4.538870 1.774128 37 H 9.058901 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590202 3.468253 3.464098 39 H 10.533629 4.296511 4.529728 4.590442 3.534869 40 H 13.915557 4.479597 6.133072 4.638600 6.465427 41 H 13.016410 5.775434 6.598262 6.122231 5.566824 42 H 11.746172 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678671 5.370256 5.910133 44 H 10.984929 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840424 5.934024 7.074781 6.670518 46 H 4.598004 5.564143 4.373603 5.917244 3.842640 47 H 2.671442 8.952584 7.697064 9.098704 8.168292 48 H 2.673004 8.039927 6.590103 8.252900 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136760 4.686484 2.431167 0.000000 40 H 4.982724 6.165455 6.055316 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422510 7.178469 4.529587 5.371305 4.634894 43 H 6.812817 5.587282 6.673643 8.349923 9.327425 44 H 7.261958 8.341005 3.693476 4.687900 7.088114 45 H 7.980177 6.702369 7.475576 9.324002 11.166255 46 H 5.540262 4.967499 4.298726 6.001539 9.453436 47 H 9.715422 8.509994 8.816638 10.758852 13.264936 48 H 7.851201 7.238173 6.365998 8.066121 11.880357 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592993 0.000000 44 H 5.807360 4.162743 9.320951 0.000000 45 H 11.662263 9.216699 2.261777 10.139970 0.000000 46 H 8.478404 7.876649 4.774549 7.340666 4.286962 47 H 13.210009 11.081641 4.705399 11.281220 2.454514 48 H 10.520684 10.016826 6.327694 8.865423 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420863038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 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 0.000000270 -0.000001377 -0.000000970 2 9 0.000000199 -0.000001138 -0.000000245 3 9 -0.000000044 0.000000394 0.000000020 4 8 -0.000000083 0.000000637 0.000000250 5 7 0.000000013 -0.000000553 0.000001369 6 7 0.000000116 -0.000000024 -0.000000606 7 7 -0.000000184 0.000000153 0.000001677 8 7 -0.000000103 -0.000000570 0.000002330 9 7 -0.000000205 0.000001320 -0.000000063 10 6 -0.000000008 -0.000000015 0.000000057 11 6 0.000000068 -0.000000167 -0.000000748 12 6 0.000000043 -0.000000647 0.000000644 13 6 -0.000000007 0.000000106 0.000000016 14 6 0.000000042 0.000000467 -0.000001270 15 6 0.000000138 -0.000000480 -0.000000717 16 6 0.000000040 -0.000000487 -0.000000095 17 6 -0.000000112 0.000000767 0.000000180 18 6 0.000000112 -0.000000504 -0.000000736 19 6 0.000000095 -0.000000385 -0.000000098 20 6 -0.000000166 0.000000883 0.000000173 21 6 -0.000000053 -0.000000877 0.000001700 22 6 0.000000253 -0.000001150 -0.000000888 23 6 -0.000000057 0.000000313 -0.000000008 24 6 0.000000066 -0.000000080 -0.000000575 25 6 -0.000000278 0.000000108 0.000002313 26 6 0.000000134 -0.000000414 -0.000000698 27 6 -0.000000061 0.000000617 -0.000000324 28 6 0.000000054 -0.000000083 -0.000000526 29 6 -0.000000167 0.000000985 -0.000000197 30 6 -0.000000107 0.000000638 -0.000000296 31 6 -0.000000054 0.000001023 -0.000000224 32 1 0.000000168 -0.000000629 -0.000000930 33 1 0.000000021 -0.000000636 0.000000630 34 1 0.000000131 -0.000001140 0.000000416 35 1 -0.000000025 0.000000912 -0.000001100 36 1 0.000000018 0.000000652 -0.000001278 37 1 0.000000123 0.000000302 -0.000001820 38 1 -0.000000179 0.000000691 0.000000767 39 1 -0.000000211 0.000001225 0.000000282 40 1 0.000000140 -0.000000842 -0.000000246 41 1 -0.000000230 0.000001419 0.000000273 42 1 0.000000065 -0.000001427 0.000001575 43 1 0.000000316 -0.000001589 -0.000000948 44 1 -0.000000316 0.000000477 0.000002714 45 1 0.000000227 -0.000000983 -0.000000902 46 1 -0.000000099 0.000000898 -0.000000209 47 1 0.000000122 -0.000000341 -0.000000673 48 1 -0.000000223 0.000001552 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000013 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= -2.46D-11 DEPred=-3.96D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00215 0.00308 0.00334 0.00509 0.00571 Eigenvalues --- 0.00747 0.00999 0.01208 0.01535 0.01685 Eigenvalues --- 0.01843 0.01917 0.02015 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02213 0.02216 0.02229 Eigenvalues --- 0.02232 0.02239 0.02257 0.02266 0.02281 Eigenvalues --- 0.02305 0.02310 0.02342 0.02459 0.02517 Eigenvalues --- 0.02579 0.02907 0.02954 0.03566 0.03996 Eigenvalues --- 0.04951 0.04975 0.05364 0.05471 0.05597 Eigenvalues --- 0.05680 0.05925 0.06128 0.06478 0.06890 Eigenvalues --- 0.07494 0.07970 0.08309 0.09446 0.12606 Eigenvalues --- 0.13957 0.14351 0.15154 0.15933 0.15991 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16144 0.16707 0.16972 Eigenvalues --- 0.18032 0.19357 0.20992 0.21957 0.22296 Eigenvalues --- 0.22505 0.22861 0.23283 0.23801 0.24157 Eigenvalues --- 0.24391 0.24666 0.24769 0.24972 0.25057 Eigenvalues --- 0.25195 0.25768 0.26104 0.26779 0.27749 Eigenvalues --- 0.28179 0.28841 0.29745 0.31049 0.31788 Eigenvalues --- 0.32284 0.32567 0.34022 0.34548 0.34645 Eigenvalues --- 0.34767 0.34821 0.34885 0.35003 0.35313 Eigenvalues --- 0.35494 0.35514 0.35536 0.35626 0.35685 Eigenvalues --- 0.35730 0.35772 0.35855 0.36093 0.36170 Eigenvalues --- 0.36497 0.40210 0.42078 0.42687 0.42821 Eigenvalues --- 0.43164 0.43938 0.45340 0.45997 0.46507 Eigenvalues --- 0.46813 0.47105 0.47562 0.48045 0.48297 Eigenvalues --- 0.48778 0.49485 0.50097 0.50763 0.52038 Eigenvalues --- 0.53064 0.53602 0.55423 0.56137 0.61413 Eigenvalues --- 0.63580 0.66837 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.11585744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94336 0.05664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 -0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 -0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 -0.00000 0.00000 0.00000 1.84446 R7 2.55691 0.00000 -0.00000 0.00000 0.00000 2.55691 R8 2.74314 0.00000 -0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 -0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R13 2.49454 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0.00000 0.00000 1.06173 D62 -1.02899 -0.00000 -0.00000 0.00000 0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 D64 -1.22154 -0.00000 0.00000 0.00000 0.00000 -1.22154 D65 -2.15748 -0.00000 0.00000 -0.00000 -0.00000 -2.15748 D66 0.95677 -0.00000 0.00000 0.00000 0.00000 0.95677 D67 -0.09108 -0.00000 0.00000 -0.00000 -0.00000 -0.09108 D68 3.02317 0.00000 0.00000 0.00000 0.00000 3.02317 D69 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D71 3.13705 -0.00000 -0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 -0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 -0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 -0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D85 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 -0.00000 0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D88 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D89 -3.02421 -0.00000 -0.00000 -0.00000 -0.00000 -3.02421 D90 0.11827 -0.00000 -0.00000 -0.00000 -0.00000 0.11827 D91 0.12374 -0.00000 -0.00000 0.00000 -0.00000 0.12374 D92 -3.01696 -0.00000 -0.00000 0.00000 -0.00000 -3.01696 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D98 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 -0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 -0.00000 0.00000 0.00000 0.01479 D103 0.00561 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 0.00000 0.00000 -0.00000 0.00000 -0.00464 D108 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 -0.00000 -0.00000 0.00000 0.00000 -3.14047 D111 3.13059 0.00000 0.00000 -0.00000 0.00000 3.13059 D112 -0.00705 0.00000 0.00000 -0.00000 0.00000 -0.00705 D113 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 -0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.833459D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7482 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7173 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3556 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3408 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4071 -DE/DX = 0.0 ! ! R6 R(4,38) 0.976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3531 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4516 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3411 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2934 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3799 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3199 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3201 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3533 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1572 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5598 -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) 1.5077 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.091 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3914 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0895 -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) 1.3816 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3894 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0826 -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) 1.3841 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0823 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3831 -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) 1.0792 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3989 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3983 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0806 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.084 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3844 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3982 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3972 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4343 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3725 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.7604 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3631 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2334 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3733 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2253 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.8573 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7498 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2714 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0614 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5605 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.122 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3602 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4124 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2471 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9374 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2906 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8224 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0453 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2981 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6076 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4508 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4858 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6027 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2768 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3587 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7237 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9425 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3328 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0617 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.776 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0629 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8567 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6924 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3387 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6106 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9583 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4148 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0487 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1041 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8472 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0784 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8343 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0855 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5693 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7819 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6478 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1846 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0799 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7355 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5124 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6554 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8322 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5249 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8247 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6497 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2209 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9346 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8436 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5382 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4176 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0441 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6712 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.449 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8798 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6328 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7769 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.59 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8162 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3073 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8748 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7474 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7773 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4753 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8072 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3482 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8443 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8675 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.322 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8105 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8811 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9832 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1356 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9377 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9703 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3661 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9727 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2692 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4122 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.618 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3696 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.2122 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.2742 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0739 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5916 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0029 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8667 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.1778 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.2278 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.0974 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3355 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9579 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.2971 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9962 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3535 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.8873 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1405 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5381 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2103 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9941 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4309 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8764 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4046 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.804 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.6019 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4275 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.1822 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.1666 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.1371 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.2532 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.3367 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.6338 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.2435 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.3254 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.1793 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.6044 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.2141 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.2813 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.1439 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.3463 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -173.8509 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.7239 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.8103 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.5654 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2917 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3327 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.0294 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3462 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.3556 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0792 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.8687 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.422 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1431 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.3537 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7324 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8328 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9567 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.5774 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9892 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6143 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.8191 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.2185 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.2149 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0995 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.874 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.74 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2335 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8414 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3378 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1941 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3096 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8785 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.135 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0955 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.891 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0239 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9727 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4688 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.48 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1375 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5116 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.7865 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1373 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.2745 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.7765 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 7.0898 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -172.8592 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.995 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0926 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0186 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.921 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9717 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1268 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0785 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.823 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6276 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8473 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.3217 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2034 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6843 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2264 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2661 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8232 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.162 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.936 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3698 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.4042 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.052 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8874 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9611 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0218 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0574 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9644 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7177 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1892 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1121 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9811 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9482 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756049 2.566264 2 9 0 -3.543386 -1.064397 1.751916 3 9 0 -7.013214 -1.084972 -1.384357 4 8 0 -0.862906 0.247616 -1.285225 5 7 0 -2.102869 2.038670 0.692638 6 7 0 1.537950 -1.033560 0.245861 7 7 0 -1.813329 2.731634 -0.432858 8 7 0 -3.461674 3.752068 0.709155 9 7 0 8.616652 1.011320 -1.643873 10 6 0 -1.550182 -0.226183 -0.152430 11 6 0 -0.892477 -1.580426 0.255438 12 6 0 -1.404844 0.801803 0.992789 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804405 -2.536394 -0.938014 15 6 0 0.471521 -1.408341 0.874417 16 6 0 -3.957970 -0.864485 0.476857 17 6 0 -3.518057 -0.274828 -1.772119 18 6 0 2.642584 -0.990282 1.071787 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853717 -0.481092 -2.094474 21 6 0 -3.089156 2.662017 1.353794 22 6 0 2.397834 -1.348091 2.366197 23 6 0 -5.720261 -0.881232 -1.093549 24 6 0 3.937130 -0.570120 0.504536 25 6 0 -2.655616 3.746365 -0.377870 26 6 0 5.120665 -0.636191 1.247378 27 6 0 3.989599 -0.091588 -0.808302 28 6 0 6.324537 -0.230082 0.700036 29 6 0 5.189454 0.316161 -1.365564 30 6 0 6.364500 0.249913 -0.612538 31 6 0 7.610708 0.671237 -1.184031 32 1 0 -1.541912 -2.019587 1.017017 33 1 0 -0.345658 1.026703 1.126250 34 1 0 -1.811780 0.414553 1.925210 35 1 0 -0.142164 -2.124430 -1.698780 36 1 0 -1.790166 -2.697945 -1.378308 37 1 0 -0.409411 -3.502332 -0.615971 38 1 0 -1.040493 1.204237 -1.362692 39 1 0 -2.815917 0.030289 -2.537548 40 1 0 -5.977902 -1.396758 0.987558 41 1 0 -5.224071 -0.337068 -3.102021 42 1 0 -3.493221 2.294105 2.286072 43 1 0 3.083717 -1.388976 3.198410 44 1 0 -2.683387 4.505148 -1.146695 45 1 0 5.108742 -1.015465 2.262784 46 1 0 3.073003 -0.043877 -1.382737 47 1 0 7.237125 -0.285515 1.282072 48 1 0 5.221891 0.687673 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099211 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784743 7 N 5.971785 4.709160 6.520019 2.792880 1.353061 8 N 7.173324 4.928729 6.355563 4.797117 2.186860 9 N 9.348713 12.794784 15.771953 9.517032 11.019204 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111510 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219906 1.355589 3.584307 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963737 4.401859 5.642485 19 C 6.516369 2.335213 2.342410 4.863025 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972006 3.775048 6.077469 4.213068 1.341063 22 C 1.717333 5.979625 10.134284 5.148941 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123985 5.187705 6.582003 25 C 7.105367 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689287 12.424108 6.557310 7.722827 27 C 4.970610 8.015418 11.062574 4.887670 6.626386 28 C 6.081072 9.958837 13.526682 7.471867 8.727454 29 C 6.287752 9.374812 12.282859 6.053281 7.770534 30 C 6.763470 10.270553 13.466287 7.258644 8.752113 31 C 8.193881 11.663877 14.730360 8.484800 9.987259 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344819 3.351883 2.059544 35 H 4.371216 4.959766 6.956340 2.513384 5.186006 36 H 4.780917 3.942152 5.466439 3.089467 5.179009 37 H 3.808043 4.623009 7.074197 3.836100 5.939947 38 H 5.232228 4.594775 6.396432 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330192 3.869902 40 H 6.911908 2.573242 2.606735 5.833754 5.187006 41 H 8.350653 5.187911 2.590514 4.760500 5.457607 42 H 5.866585 3.401084 6.105781 4.884755 2.130107 43 H 2.453444 6.790890 11.092439 6.193323 6.702859 44 H 8.044867 6.337300 7.074838 4.632486 3.131079 45 H 4.439776 8.667335 12.658922 7.060051 7.987517 46 H 4.895008 7.392165 10.139806 3.947893 5.952633 47 H 6.782488 10.818818 14.519682 8.513856 9.642861 48 H 7.109291 9.848849 12.403143 6.198724 8.058454 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640044 12.606919 0.000000 10 C 3.216683 2.982711 4.496956 10.349895 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414852 4.395579 11.798541 1.534867 14 C 3.024351 5.387507 7.022749 10.091622 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648960 12.889424 2.569216 17 C 5.496464 3.706552 4.730305 12.203351 2.549174 18 C 1.379944 5.997648 7.738434 6.860809 4.434168 19 C 6.833882 5.204266 5.194802 14.190374 3.858991 20 C 6.829040 4.725096 5.264766 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195768 3.602617 22 C 2.309579 6.497135 7.943000 7.766671 4.815495 23 C 7.382333 5.362223 5.460624 14.471754 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537192 25 C 6.389265 1.319905 1.353287 11.668215 4.129642 26 C 3.741228 7.889595 9.654173 4.826546 6.828453 27 C 2.830045 6.464171 8.520436 4.829514 5.580095 28 C 4.874758 8.733846 10.565393 3.505536 7.920727 29 C 4.213302 7.466151 9.536872 3.508047 6.869390 30 C 5.067518 8.547989 10.515021 2.591444 7.942327 31 C 6.467559 9.675844 11.647889 1.157166 9.262369 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927071 2.737090 4.160666 9.380662 2.157690 34 H 4.017204 3.305957 3.916624 11.038418 2.189877 35 H 2.791847 5.289302 7.165928 9.303376 2.824368 36 H 4.060106 5.511329 6.982414 11.051291 2.769472 37 H 3.260338 6.392718 7.981139 10.143937 3.499911 38 H 3.774062 1.948026 4.079964 9.663164 1.941808 39 H 5.275917 3.568217 4.980936 11.509332 2.712315 40 H 7.561088 6.033645 5.737536 15.024123 4.719589 41 H 7.577489 5.307968 5.861069 13.982488 4.712732 42 H 6.367769 3.225841 2.147864 12.796055 4.009182 43 H 3.351606 7.358437 8.687282 7.734500 5.835515 44 H 7.101843 2.100456 2.148729 11.838281 4.965703 45 H 4.101081 8.319994 9.929510 5.628078 7.127236 46 H 2.447078 5.699295 7.841378 5.649219 4.787560 47 H 5.840711 9.693033 11.449656 3.485115 8.903824 48 H 4.842162 7.581313 9.713809 3.489397 7.188385 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480427 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427131 5.906567 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857962 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518351 24 C 4.940433 5.536899 7.038970 5.331918 3.584672 25 C 5.646631 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686921 8.335226 6.594935 4.727563 27 C 5.213717 5.756917 7.038787 5.382971 4.116096 28 C 7.355704 7.803449 9.433176 7.669687 5.972980 29 C 6.573779 7.020145 8.305218 6.651783 5.500028 30 C 7.534404 7.952633 9.423997 7.698224 6.299844 31 C 8.913261 9.275547 10.725580 9.009082 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879387 2.126868 3.632155 4.951607 40 H 5.141136 5.074106 3.422018 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605359 43 H 4.950541 5.459987 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353208 6.880563 8.607978 6.893740 4.856514 46 H 4.557371 5.139009 6.185358 4.630843 3.704620 47 H 8.295854 8.714906 10.420347 8.640686 6.870249 48 H 7.035104 7.438051 8.547813 6.985678 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310491 6.802328 4.494547 4.988322 22 C 6.648287 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866890 4.342548 7.253155 5.534449 5.064560 26 C 9.114134 9.158354 2.509402 10.477513 10.520472 27 C 8.087821 7.571487 2.481297 9.393149 8.944841 28 C 10.304475 10.148408 3.777946 11.661773 11.525001 29 C 9.405519 8.737007 3.759524 10.694425 10.101098 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787760 11.184377 5.703650 13.099167 12.550644 32 H 2.731916 3.837787 4.309580 3.952574 4.797540 33 H 4.128813 4.489837 3.605661 5.458304 5.741872 34 H 2.887870 4.129995 4.747974 4.162402 5.119904 35 H 4.569598 3.850072 4.088662 5.593005 5.005583 36 H 3.391546 3.002031 5.344937 4.173272 3.848724 37 H 4.554643 4.627865 4.298092 5.514636 5.573662 38 H 4.021843 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669597 4.803014 7.064686 4.355001 5.361142 43 H 7.567515 8.338519 2.208185 8.902138 9.583409 44 H 5.752690 4.892442 7.967897 6.315101 5.520072 45 H 9.242164 9.552520 2.738803 10.605492 10.886773 46 H 7.318884 6.606589 2.665639 8.581643 7.970609 47 H 11.238938 11.180435 4.653034 12.603901 12.554990 48 H 9.739585 8.814002 4.626657 10.975823 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046465 8.836926 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682496 5.596329 7.929375 0.000000 26 C 8.848201 3.028592 11.093496 1.398905 9.072969 27 C 7.897200 3.766956 9.746090 1.398316 7.685963 28 C 9.869612 4.409652 12.195002 2.419412 9.880139 29 C 9.024041 4.948628 10.978597 2.418901 8.618988 30 C 9.952704 5.211614 12.147111 2.795073 9.676918 31 C 11.175458 6.622376 13.421366 4.229350 10.747265 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612879 3.872317 34 H 2.647508 4.585001 5.105701 6.003155 4.137294 35 H 6.396330 4.855753 5.746913 4.889901 6.521386 36 H 6.154750 5.777782 4.339030 6.393330 6.578679 37 H 7.004299 4.627603 5.941664 5.361513 7.592479 38 H 3.701544 5.678124 5.130481 5.604607 3.168739 39 H 4.705655 7.289023 3.369156 7.430910 4.301061 40 H 4.995261 8.488578 2.159434 9.961149 6.273252 41 H 5.779849 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926509 5.144347 8.160133 3.147575 43 H 7.610355 1.079206 9.807586 2.942074 8.491257 44 H 3.132766 8.509972 6.183729 8.503891 1.080562 45 H 9.030817 2.733195 11.338002 2.159269 9.483318 46 H 7.265168 4.026330 8.837775 2.141366 6.942101 47 H 10.738956 5.071798 13.186823 3.402283 10.811003 48 H 9.324022 5.888745 11.129043 3.401798 8.685186 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714944 4.877245 6.800931 6.111585 6.975171 34 H 7.044311 6.433060 8.253257 7.736675 8.562641 35 H 6.212252 4.690082 7.152698 5.873131 7.010999 36 H 7.674936 6.365822 8.732597 7.602637 8.704875 37 H 6.501429 5.569691 7.601680 6.818362 7.743722 38 H 6.939705 5.223824 7.781760 6.292927 7.503825 39 H 8.818118 7.022834 9.700394 8.095754 9.382642 40 H 11.127630 10.211741 12.360978 11.540411 12.554151 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157759 8.441520 10.260379 9.624736 10.476417 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647185 8.110070 10.342897 8.920602 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292618 3.274575 0.000000 34 H 9.925550 2.612026 1.778364 0.000000 35 H 8.257588 3.057096 4.236962 4.729414 0.000000 36 H 9.988272 2.501875 4.715127 4.538870 1.774128 37 H 9.058901 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590202 3.468253 3.464098 39 H 10.533629 4.296511 4.529728 4.590442 3.534869 40 H 13.915557 4.479597 6.133072 4.638600 6.465427 41 H 13.016410 5.775434 6.598262 6.122231 5.566824 42 H 11.746172 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678671 5.370256 5.910133 44 H 10.984929 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840424 5.934024 7.074781 6.670518 46 H 4.598004 5.564143 4.373603 5.917244 3.842640 47 H 2.671442 8.952584 7.697064 9.098704 8.168292 48 H 2.673004 8.039927 6.590103 8.252900 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136760 4.686484 2.431167 0.000000 40 H 4.982724 6.165455 6.055316 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422510 7.178469 4.529587 5.371305 4.634894 43 H 6.812817 5.587282 6.673643 8.349923 9.327425 44 H 7.261958 8.341005 3.693476 4.687900 7.088114 45 H 7.980177 6.702369 7.475576 9.324002 11.166255 46 H 5.540262 4.967499 4.298726 6.001539 9.453436 47 H 9.715422 8.509994 8.816638 10.758852 13.264936 48 H 7.851201 7.238173 6.365998 8.066121 11.880357 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592993 0.000000 44 H 5.807360 4.162743 9.320951 0.000000 45 H 11.662263 9.216699 2.261777 10.139970 0.000000 46 H 8.478404 7.876649 4.774549 7.340666 4.286962 47 H 13.210009 11.081641 4.705399 11.281220 2.454514 48 H 10.520684 10.016826 6.327694 8.865423 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99934 -24.80401 -24.79064 -19.22336 -14.51229 Alpha occ. eigenvalues -- -14.44958 -14.41722 -14.41155 -14.40953 -10.36665 Alpha occ. eigenvalues -- -10.36261 -10.34956 -10.34133 -10.34057 -10.32192 Alpha occ. eigenvalues -- -10.32121 -10.31308 -10.31016 -10.30745 -10.30411 Alpha occ. eigenvalues -- -10.29576 -10.29251 -10.28956 -10.28778 -10.28584 Alpha occ. eigenvalues -- -10.28396 -10.28360 -10.28264 -10.27733 -10.27641 Alpha occ. eigenvalues -- -10.25345 -8.06186 -6.02669 -6.02285 -6.01996 Alpha occ. eigenvalues -- -1.32061 -1.31159 -1.18365 -1.11942 -1.06521 Alpha occ. eigenvalues -- -1.00140 -0.99349 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0.000000 0.000000 0.001910 35 H -0.027644 -0.000155 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028402 -0.000051 0.000045 -0.000001 -0.000002 -0.000000 37 H 0.591415 0.000003 0.000008 -0.000000 0.000000 0.000000 38 H 0.000003 0.357500 -0.000177 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000177 0.560224 0.000009 -0.004996 0.000000 40 H -0.000000 -0.000000 0.000009 0.556065 -0.000114 0.000003 41 H 0.000000 0.000001 -0.004996 -0.000114 0.569047 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.510624 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000035 -0.000002 -0.000000 -0.000000 -0.000119 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000006 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030552 0.000000 -0.000005 0.000135 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000350 -0.000000 -0.000000 5 N 0.000000 0.005036 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004371 -0.000000 -0.000004 0.017679 0.000001 -0.000002 7 N 0.000000 -0.048447 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040810 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000001 0.000554 0.000524 10 C 0.000000 0.000004 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000001 -0.000137 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.002073 -0.000000 -0.000001 -0.000420 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000008 -0.000000 0.000000 0.000000 0.000000 18 C -0.003597 0.000000 -0.012268 -0.011902 -0.000178 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005726 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.360102 -0.000000 0.004806 0.000687 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007363 0.000000 -0.034924 -0.039176 0.002816 0.003047 25 C 0.000000 0.402888 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002743 -0.000000 0.369186 0.004972 -0.030107 0.000586 27 C -0.000239 0.000000 0.005210 0.373752 0.000609 -0.029871 28 C 0.000118 0.000000 -0.035028 0.000480 0.376360 0.004296 29 C 0.000004 -0.000000 0.000548 -0.036612 0.004249 0.377477 30 C -0.000001 -0.000000 0.003609 0.003722 -0.040021 -0.041437 31 C 0.000000 0.000000 -0.000229 -0.000200 -0.006050 -0.006255 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000027 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000161 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 -0.000035 -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 -0.000119 -0.000000 -0.000000 0.000000 0.000000 43 H 0.512264 -0.000000 0.001897 -0.000010 -0.000001 0.000000 44 H -0.000000 0.536567 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001897 -0.000000 0.591701 -0.000140 -0.004953 0.000015 46 H -0.000010 -0.000000 -0.000140 0.554879 0.000014 -0.004747 47 H -0.000001 0.000000 -0.004953 0.000014 0.566656 -0.000143 48 H 0.000000 0.000000 0.000015 -0.004747 -0.000143 0.565734 Mulliken charges: 1 1 S 0.242671 2 F -0.299886 3 F -0.291528 4 O -0.580625 5 N -0.259432 6 N -0.442719 7 N -0.315710 8 N -0.475094 9 N -0.476928 10 C 0.247318 11 C -0.100293 12 C -0.072532 13 C 0.020739 14 C -0.310340 15 C 0.059164 16 C 0.310792 17 C -0.125666 18 C 0.250045 19 C -0.194796 20 C -0.145421 21 C 0.274244 22 C -0.342476 23 C 0.351311 24 C 0.091334 25 C 0.223893 26 C -0.134043 27 C -0.125987 28 C -0.094184 29 C -0.088205 30 C 0.085177 31 C 0.224353 32 H 0.119897 33 H 0.166244 34 H 0.146868 35 H 0.144707 36 H 0.114385 37 H 0.112735 38 H 0.336446 39 H 0.128494 40 H 0.136168 41 H 0.124654 42 H 0.158558 43 H 0.158232 44 H 0.139311 45 H 0.110576 46 H 0.136410 47 H 0.130188 48 H 0.130952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.242671 2 F -0.299886 3 F -0.291528 4 O -0.244179 5 N -0.259432 6 N -0.442719 7 N -0.315710 8 N -0.475094 9 N -0.476928 10 C 0.247318 11 C 0.019604 12 C 0.240581 13 C 0.020739 14 C 0.061486 15 C 0.059164 16 C 0.310792 17 C 0.002828 18 C 0.250045 19 C -0.058628 20 C -0.020768 21 C 0.432802 22 C -0.184244 23 C 0.351311 24 C 0.091334 25 C 0.363204 26 C -0.023467 27 C 0.010423 28 C 0.036004 29 C 0.042747 30 C 0.085177 31 C 0.224353 Electronic spatial extent (au): = 17351.4952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7033 Y= -2.8945 Z= 4.4788 Tot= 7.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.4574 YY= -190.2228 ZZ= -168.4398 XY= -5.3892 XZ= 23.6823 YZ= -5.3323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0841 YY= 11.1506 ZZ= 32.9335 XY= -5.3892 XZ= 23.6823 YZ= -5.3323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -558.5818 YYY= 12.7759 ZZZ= -43.5867 XYY= 12.2067 XXY= -134.2181 XXZ= 201.6129 XZZ= -27.4706 YZZ= 16.9561 YYZ= -37.4302 XYZ= 22.6859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24974.5200 YYYY= -3026.3906 ZZZZ= -1951.6735 XXXY= -711.5150 XXXZ= 1488.0305 YYYX= 346.9002 YYYZ= 58.3166 ZZZX= 12.8121 ZZZY= 164.6283 XXYY= -3867.3857 XXZZ= -3371.1738 YYZZ= -817.6275 XXYZ= 92.6451 YYXZ= 52.7771 ZZXY= -43.4674 N-N= 3.095842086304D+03 E-N=-1.039216891234D+04 KE= 1.781613405979D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jun-2023\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0 .7417014717,-1.7560489076,2.5662643255\F,-3.5433858018,-1.0643974508,1 .7519163989\F,-7.0132144878,-1.0849721787,-1.3843570075\O,-0.862906330 1,0.2476155027,-1.2852247153\N,-2.1028688728,2.038670436,0.6926384318\ N,1.5379496123,-1.0335597723,0.2458613441\N,-1.8133285965,2.7316340921 ,-0.4328578618\N,-3.4616743231,3.7520679873,0.7091546149\N,8.616651895 1,1.0113199591,-1.643872741\C,-1.550182254,-0.2261830202,-0.1524300552 \C,-0.8924769496,-1.5804259408,0.2554378676\C,-1.4048441343,0.80180288 2,0.9927894012\C,-3.031914445,-0.4580601129,-0.4788033338\C,-0.8044053 739,-2.536393962,-0.9380143997\C,0.4715213317,-1.4083407325,0.87441681 69\C,-3.9579695904,-0.8644850966,0.4768569262\C,-3.5180566135,-0.27482 76778,-1.7721185868\C,2.6425843324,-0.9902823259,1.0717873809\C,-5.295 6552746,-1.0823630316,0.2083977145\C,-4.8537166081,-0.4810917731,-2.09 44739904\C,-3.0891561771,2.6620165388,1.3537935553\C,2.3978339631,-1.3 480911367,2.3661973011\C,-5.7202605397,-0.8812318923,-1.0935489767\C,3 .937130283,-0.5701201617,0.5045362333\C,-2.655615718,3.7463648004,-0.3 778698702\C,5.120665291,-0.6361906394,1.2473776697\C,3.9895988304,-0.0 915881464,-0.8083015344\C,6.3245366254,-0.2300823664,0.7000359315\C,5. 1894535543,0.316160572,-1.365564011\C,6.3645001958,0.2499129006,-0.612 5378949\C,7.6107081231,0.6712373875,-1.1840310976\H,-1.5419122129,-2.0 195871903,1.0170167108\H,-0.3456581474,1.0267031464,1.1262499795\H,-1. 811780074,0.4145531128,1.9252097302\H,-0.1421643509,-2.1244303912,-1.6 987800485\H,-1.7901658958,-2.6979453475,-1.3783078752\H,-0.4094111902, -3.5023318433,-0.6159712975\H,-1.0404933578,1.204237147,-1.3626915696\ H,-2.8159171404,0.0302886026,-2.5375481234\H,-5.9779015952,-1.39675819 48,0.9875582034\H,-5.2240713386,-0.3370677334,-3.1020208196\H,-3.49322 05799,2.2941046494,2.2860719366\H,3.0837167295,-1.3889758677,3.1984103 094\H,-2.6833873856,4.5051477506,-1.1466946823\H,5.1087418323,-1.01546 47854,2.2627840506\H,3.0730026517,-0.0438773616,-1.3827369337\H,7.2371 25176,-0.2855152429,1.2820715323\H,5.22189146,0.6876728168,-2.38329594 04\\Version=ES64L-G16RevA.03\HF=-1794.7691051\RMSD=2.972e-09\RMSF=7.39 2e-07\Dipole=-1.8504351,-1.1387792,1.7620798\Quadrupole=-32.7754279,8. 2901617,24.4852662,-4.0067708,17.6072272,-3.9644063\PG=C01 [X(C22H17F2 N5O1S1)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 1 days 18 hours 20 minutes 29.4 seconds. Elapsed time: 0 days 10 hours 35 minutes 48.6 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 12 21:39:43 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-7096.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7417014717,-1.7560489076,2.5662643255 F,0,-3.5433858018,-1.0643974508,1.7519163989 F,0,-7.0132144878,-1.0849721787,-1.3843570075 O,0,-0.8629063301,0.2476155027,-1.2852247153 N,0,-2.1028688728,2.038670436,0.6926384318 N,0,1.5379496123,-1.0335597723,0.2458613441 N,0,-1.8133285965,2.7316340921,-0.4328578618 N,0,-3.4616743231,3.7520679873,0.7091546149 N,0,8.6166518951,1.0113199591,-1.643872741 C,0,-1.550182254,-0.2261830202,-0.1524300552 C,0,-0.8924769496,-1.5804259408,0.2554378676 C,0,-1.4048441343,0.801802882,0.9927894012 C,0,-3.031914445,-0.4580601129,-0.4788033338 C,0,-0.8044053739,-2.536393962,-0.9380143997 C,0,0.4715213317,-1.4083407325,0.8744168169 C,0,-3.9579695904,-0.8644850966,0.4768569262 C,0,-3.5180566135,-0.2748276778,-1.7721185868 C,0,2.6425843324,-0.9902823259,1.0717873809 C,0,-5.2956552746,-1.0823630316,0.2083977145 C,0,-4.8537166081,-0.4810917731,-2.0944739904 C,0,-3.0891561771,2.6620165388,1.3537935553 C,0,2.3978339631,-1.3480911367,2.3661973011 C,0,-5.7202605397,-0.8812318923,-1.0935489767 C,0,3.937130283,-0.5701201617,0.5045362333 C,0,-2.655615718,3.7463648004,-0.3778698702 C,0,5.120665291,-0.6361906394,1.2473776697 C,0,3.9895988304,-0.0915881464,-0.8083015344 C,0,6.3245366254,-0.2300823664,0.7000359315 C,0,5.1894535543,0.316160572,-1.365564011 C,0,6.3645001958,0.2499129006,-0.6125378949 C,0,7.6107081231,0.6712373875,-1.1840310976 H,0,-1.5419122129,-2.0195871903,1.0170167108 H,0,-0.3456581474,1.0267031464,1.1262499795 H,0,-1.811780074,0.4145531128,1.9252097302 H,0,-0.1421643509,-2.1244303912,-1.6987800485 H,0,-1.7901658958,-2.6979453475,-1.3783078752 H,0,-0.4094111902,-3.5023318433,-0.6159712975 H,0,-1.0404933578,1.204237147,-1.3626915696 H,0,-2.8159171404,0.0302886026,-2.5375481234 H,0,-5.9779015952,-1.3967581948,0.9875582034 H,0,-5.2240713386,-0.3370677334,-3.1020208196 H,0,-3.4932205799,2.2941046494,2.2860719366 H,0,3.0837167295,-1.3889758677,3.1984103094 H,0,-2.6833873856,4.5051477506,-1.1466946823 H,0,5.1087418323,-1.0154647854,2.2627840506 H,0,3.0730026517,-0.0438773616,-1.3827369337 H,0,7.237125176,-0.2855152429,1.2820715323 H,0,5.22189146,0.6876728168,-2.3832959404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7482 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7173 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3556 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3408 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4071 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.976 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3531 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4516 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3411 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2934 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3799 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3199 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3201 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3533 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1572 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5598 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5458 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5349 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5317 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5077 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.093 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.091 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3914 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3938 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0895 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0916 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0921 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3816 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3894 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0826 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3651 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4745 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3841 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0823 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3831 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0831 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0806 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0792 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.3989 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.3983 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0806 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.084 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3844 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0828 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.3982 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0838 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3972 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0839 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4343 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3725 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.7604 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3631 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2334 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3733 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.2253 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.8573 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7498 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2714 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0614 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5605 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.122 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3602 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4124 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2471 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.9374 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2906 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.8224 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.0453 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.2981 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.6076 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4508 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4858 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6027 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2768 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.3587 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7237 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9425 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3328 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.0617 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.776 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0629 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8567 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6924 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3387 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.6106 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9583 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.4148 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0487 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1041 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8472 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.0784 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8343 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.0855 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5693 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.7819 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.6478 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1846 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0799 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7355 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.5124 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6554 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.8322 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5249 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8247 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6497 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.2209 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.9346 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.8436 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5382 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4176 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0441 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.6712 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.449 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.8798 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.6328 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7769 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.59 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8162 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3073 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8748 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.7474 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7773 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4753 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8072 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3482 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8443 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8675 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.322 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8105 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.8811 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9832 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1356 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9377 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9703 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3661 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.9727 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2692 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.4122 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.618 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.3696 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.2122 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.2742 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.0739 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5916 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.0029 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.8667 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.1778 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -119.2278 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.0974 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.3355 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.9579 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.2971 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.9962 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3535 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.8873 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1405 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5381 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2103 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9941 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.4309 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.8764 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4046 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.804 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.6019 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.4275 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.1822 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.1666 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.1371 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.2532 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 68.3367 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.6338 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.2435 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 67.3254 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.1793 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.6044 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.2141 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 65.2813 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.1439 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.3463 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -173.8509 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.7239 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -176.8103 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.5654 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 65.2917 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.3327 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.0294 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.3462 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.3556 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0792 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.8687 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.422 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.1431 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.3537 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.7324 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.8328 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9567 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 111.5774 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.9892 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.6143 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 54.8191 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -5.2185 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.2149 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0995 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.874 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.74 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2335 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8414 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3378 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1941 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3096 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8785 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.135 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0955 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.891 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0239 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9727 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4688 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.48 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1375 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.5116 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.7865 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.1373 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -173.2745 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.7765 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 7.0898 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -172.8592 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.995 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0926 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0186 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.921 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9717 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1268 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0785 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.823 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6276 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.8473 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.3217 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2034 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.6843 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2264 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2661 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8232 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.162 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.936 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.3698 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.4042 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.052 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8874 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9611 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0218 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0574 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9644 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7177 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1892 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1121 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9811 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9482 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741701 -1.756049 2.566264 2 9 0 -3.543386 -1.064397 1.751916 3 9 0 -7.013214 -1.084972 -1.384357 4 8 0 -0.862906 0.247616 -1.285225 5 7 0 -2.102869 2.038670 0.692638 6 7 0 1.537950 -1.033560 0.245861 7 7 0 -1.813329 2.731634 -0.432858 8 7 0 -3.461674 3.752068 0.709155 9 7 0 8.616652 1.011320 -1.643873 10 6 0 -1.550182 -0.226183 -0.152430 11 6 0 -0.892477 -1.580426 0.255438 12 6 0 -1.404844 0.801803 0.992789 13 6 0 -3.031914 -0.458060 -0.478803 14 6 0 -0.804405 -2.536394 -0.938014 15 6 0 0.471521 -1.408341 0.874417 16 6 0 -3.957970 -0.864485 0.476857 17 6 0 -3.518057 -0.274828 -1.772119 18 6 0 2.642584 -0.990282 1.071787 19 6 0 -5.295655 -1.082363 0.208398 20 6 0 -4.853717 -0.481092 -2.094474 21 6 0 -3.089156 2.662017 1.353794 22 6 0 2.397834 -1.348091 2.366197 23 6 0 -5.720261 -0.881232 -1.093549 24 6 0 3.937130 -0.570120 0.504536 25 6 0 -2.655616 3.746365 -0.377870 26 6 0 5.120665 -0.636191 1.247378 27 6 0 3.989599 -0.091588 -0.808302 28 6 0 6.324537 -0.230082 0.700036 29 6 0 5.189454 0.316161 -1.365564 30 6 0 6.364500 0.249913 -0.612538 31 6 0 7.610708 0.671237 -1.184031 32 1 0 -1.541912 -2.019587 1.017017 33 1 0 -0.345658 1.026703 1.126250 34 1 0 -1.811780 0.414553 1.925210 35 1 0 -0.142164 -2.124430 -1.698780 36 1 0 -1.790166 -2.697945 -1.378308 37 1 0 -0.409411 -3.502332 -0.615971 38 1 0 -1.040493 1.204237 -1.362692 39 1 0 -2.815917 0.030289 -2.537548 40 1 0 -5.977902 -1.396758 0.987558 41 1 0 -5.224071 -0.337068 -3.102021 42 1 0 -3.493221 2.294105 2.286072 43 1 0 3.083717 -1.388976 3.198410 44 1 0 -2.683387 4.505148 -1.146695 45 1 0 5.108742 -1.015465 2.262784 46 1 0 3.073003 -0.043877 -1.382737 47 1 0 7.237125 -0.285515 1.282072 48 1 0 5.221891 0.687673 -2.383296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416279 0.000000 3 F 8.729059 4.677216 0.000000 4 O 4.628542 4.258001 6.293799 0.000000 5 N 5.099211 3.581367 6.179203 2.942334 0.000000 6 N 2.557395 5.299917 8.705324 3.122458 4.784743 7 N 5.971785 4.709160 6.520019 2.792880 1.353061 8 N 7.173324 4.928729 6.355563 4.797117 2.186860 9 N 9.348713 12.794784 15.771953 9.517032 11.019204 10 C 3.870984 2.881319 5.665676 1.407145 2.479751 11 C 2.835719 3.087564 6.355929 2.390868 3.841100 12 C 3.691353 2.938084 6.376877 2.406277 1.451610 13 C 5.019700 2.367564 4.130835 2.419275 2.910166 14 C 3.908881 4.111510 6.391804 2.806187 5.027549 15 C 1.748212 4.124049 7.824826 3.030997 4.306090 16 C 5.219906 1.355589 3.584307 3.731101 3.451995 17 C 6.257885 3.611493 3.608715 2.749516 3.664704 18 C 2.536378 6.223688 9.963737 4.401859 5.642485 19 C 6.516369 2.335213 2.342410 4.863025 4.491016 20 C 7.393017 4.105110 2.352099 4.136722 4.656647 21 C 5.972006 3.775048 6.077469 4.213068 1.341063 22 C 1.717333 5.979625 10.134284 5.148941 5.875992 23 C 7.477733 3.587340 1.340824 4.990484 4.980142 24 C 3.983455 7.599894 11.123985 5.187705 6.582003 25 C 7.105367 5.335500 6.583578 4.034643 2.089913 26 C 4.708383 8.689287 12.424108 6.557310 7.722827 27 C 4.970610 8.015418 11.062574 4.887670 6.626386 28 C 6.081072 9.958837 13.526682 7.471867 8.727454 29 C 6.287752 9.374812 12.282859 6.053281 7.770534 30 C 6.763470 10.270553 13.466287 7.258644 8.752113 31 C 8.193881 11.663877 14.730360 8.484800 9.987259 32 H 2.772095 2.336314 6.047747 3.301753 4.109665 33 H 3.316580 3.871643 7.430924 2.586452 2.073617 34 H 3.412145 2.283809 6.344819 3.351883 2.059544 35 H 4.371216 4.959766 6.956340 2.513384 5.186006 36 H 4.780917 3.942152 5.466439 3.089467 5.179009 37 H 3.808043 4.623009 7.074197 3.836100 5.939947 38 H 5.232228 4.594775 6.396432 0.976045 2.459533 39 H 6.472755 4.486319 4.493435 2.330192 3.869902 40 H 6.911908 2.573242 2.606735 5.833754 5.187006 41 H 8.350653 5.187911 2.590514 4.760500 5.457607 42 H 5.866585 3.401084 6.105781 4.884755 2.130107 43 H 2.453444 6.790890 11.092439 6.193323 6.702859 44 H 8.044867 6.337300 7.074838 4.632486 3.131079 45 H 4.439776 8.667335 12.658922 7.060051 7.987517 46 H 4.895008 7.392165 10.139806 3.947893 5.952633 47 H 6.782488 10.818818 14.519682 8.513856 9.642861 48 H 7.109291 9.848849 12.403143 6.198724 8.058454 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.936362 2.250005 0.000000 9 N 7.606619 10.640044 12.606919 0.000000 10 C 3.216683 2.982711 4.496956 10.349895 0.000000 11 C 2.491210 4.462688 5.936508 10.037333 1.559778 12 C 3.547745 2.433840 3.607640 10.364664 1.545770 13 C 4.662617 3.414852 4.395579 11.798541 1.534867 14 C 3.024351 5.387507 7.022749 10.091622 2.551549 15 C 1.293372 4.906006 6.490544 8.862262 2.557185 16 C 5.503369 4.284757 4.648960 12.889424 2.569216 17 C 5.496464 3.706552 4.730305 12.203351 2.549174 18 C 1.379944 5.997648 7.738434 6.860809 4.434168 19 C 6.833882 5.204266 5.194802 14.190374 3.858991 20 C 6.829040 4.725096 5.264766 13.560279 3.840554 21 C 6.024525 2.196521 1.320054 12.195768 3.602617 22 C 2.309579 6.497135 7.943000 7.766671 4.815495 23 C 7.382333 5.362223 5.460624 14.471754 4.324852 24 C 2.457185 6.696870 8.571201 5.386514 5.537192 25 C 6.389265 1.319905 1.353287 11.668215 4.129642 26 C 3.741228 7.889595 9.654173 4.826546 6.828453 27 C 2.830045 6.464171 8.520436 4.829514 5.580095 28 C 4.874758 8.733846 10.565393 3.505536 7.920727 29 C 4.213302 7.466151 9.536872 3.508047 6.869390 30 C 5.067518 8.547989 10.515021 2.591444 7.942327 31 C 6.467559 9.675844 11.647889 1.157166 9.262369 32 H 3.324527 4.974928 6.090342 10.929920 2.141021 33 H 2.927071 2.737090 4.160666 9.380662 2.157690 34 H 4.017204 3.305957 3.916624 11.038418 2.189877 35 H 2.791847 5.289302 7.165928 9.303376 2.824368 36 H 4.060106 5.511329 6.982414 11.051291 2.769472 37 H 3.260338 6.392718 7.981139 10.143937 3.499911 38 H 3.774062 1.948026 4.079964 9.663164 1.941808 39 H 5.275917 3.568217 4.980936 11.509332 2.712315 40 H 7.561088 6.033645 5.737536 15.024123 4.719589 41 H 7.577489 5.307968 5.861069 13.982488 4.712732 42 H 6.367769 3.225841 2.147864 12.796055 4.009182 43 H 3.351606 7.358437 8.687282 7.734500 5.835515 44 H 7.101843 2.100456 2.148729 11.838281 4.965703 45 H 4.101081 8.319994 9.929510 5.628078 7.127236 46 H 2.447078 5.699295 7.841378 5.649219 4.787560 47 H 5.840711 9.693033 11.449656 3.485115 8.903824 48 H 4.842162 7.581313 9.713809 3.489397 7.188385 11 12 13 14 15 11 C 0.000000 12 C 2.545824 0.000000 13 C 2.525076 2.529861 0.000000 14 C 1.531653 3.902831 3.080932 0.000000 15 C 1.507727 2.901636 3.874055 2.487046 0.000000 16 C 3.155763 3.092111 1.391419 3.839545 4.480427 17 C 3.565002 3.642735 1.393762 3.629644 4.919932 18 C 3.675779 4.427131 5.906567 4.279194 2.219739 19 C 4.431508 4.393605 2.446737 4.857962 5.814651 20 C 4.735192 4.803305 2.435136 4.685999 6.167030 21 C 4.902051 2.535276 3.618918 6.123393 5.429184 22 C 3.916048 4.579154 6.194219 4.752285 2.437154 23 C 5.061238 5.080180 2.790016 5.189353 6.518351 24 C 4.940433 5.536899 7.038970 5.331918 3.584672 25 C 5.646631 3.480457 4.222437 6.573720 6.157775 26 C 6.167123 6.686921 8.335226 6.594935 4.727563 27 C 5.213717 5.756917 7.038787 5.382971 4.116096 28 C 7.355704 7.803449 9.433176 7.669687 5.972980 29 C 6.573779 7.020145 8.305218 6.651783 5.500028 30 C 7.534404 7.952633 9.423997 7.698224 6.299844 31 C 8.913261 9.275547 10.725580 9.009082 7.715558 32 H 1.092992 2.824822 2.626014 2.152476 2.108998 33 H 2.802579 1.090993 3.463624 4.143344 2.580822 34 H 2.759202 1.088562 2.833630 4.233314 3.104927 35 H 2.162840 4.171540 3.551871 1.089514 2.740572 36 H 2.173435 4.244857 2.714431 1.091641 3.442830 37 H 2.164816 4.701550 4.020439 1.092139 2.717002 38 H 3.224066 2.417229 2.740483 3.772056 3.757181 39 H 3.754303 3.879387 2.126868 3.632155 4.951607 40 H 5.141136 5.074106 3.422018 5.636636 6.450426 41 H 5.619713 5.714105 3.420740 5.390121 7.028475 42 H 5.089138 2.874171 3.928327 6.399858 5.605359 43 H 4.950541 5.459987 7.196489 5.791724 3.496410 44 H 6.496733 4.463948 5.020058 7.290914 7.000549 45 H 6.353208 6.880563 8.607978 6.893740 4.856514 46 H 4.557371 5.139009 6.185358 4.630843 3.704620 47 H 8.295854 8.714906 10.420347 8.640686 6.870249 48 H 7.035104 7.438051 8.547813 6.985678 6.129599 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.628505 6.822989 0.000000 19 C 1.381645 2.781082 7.985585 0.000000 20 C 2.749745 1.389405 8.153466 2.420755 0.000000 21 C 3.736317 4.310491 6.802328 4.494547 4.988322 22 C 6.648287 7.298994 1.365074 7.994779 8.557702 23 C 2.360535 2.382831 8.639314 1.384127 1.383062 24 C 7.900634 7.800652 1.474503 9.251725 9.167430 25 C 4.866890 4.342548 7.253155 5.534449 5.064560 26 C 9.114134 9.158354 2.509402 10.477513 10.520472 27 C 8.087821 7.571487 2.481297 9.393149 8.944841 28 C 10.304475 10.148408 3.777946 11.661773 11.525001 29 C 9.405519 8.737007 3.759524 10.694425 10.101098 30 C 10.439447 9.964181 4.269390 11.764698 11.339263 31 C 11.787760 11.184377 5.703650 13.099167 12.550644 32 H 2.731916 3.837787 4.309580 3.952574 4.797540 33 H 4.128813 4.489837 3.605661 5.458304 5.741872 34 H 2.887870 4.129995 4.747974 4.162402 5.119904 35 H 4.569598 3.850072 4.088662 5.593005 5.005583 36 H 3.391546 3.002031 5.344937 4.173272 3.848724 37 H 4.554643 4.627865 4.298092 5.514636 5.573662 38 H 4.021843 2.914375 4.930280 5.079691 4.232790 39 H 3.345376 1.082579 6.622998 3.863588 2.147196 40 H 2.150408 3.863338 8.630475 1.082310 3.406047 41 H 3.832695 2.164024 8.929257 3.394033 1.083077 42 H 3.669597 4.803014 7.064686 4.355001 5.361142 43 H 7.567515 8.338519 2.208185 8.902138 9.583409 44 H 5.752690 4.892442 7.967897 6.315101 5.520072 45 H 9.242164 9.552520 2.738803 10.605492 10.886773 46 H 7.318884 6.606589 2.665639 8.581643 7.970609 47 H 11.238938 11.180435 4.653034 12.603901 12.554990 48 H 9.739585 8.814002 4.626657 10.975823 10.147281 21 22 23 24 25 21 C 0.000000 22 C 6.871171 0.000000 23 C 5.046465 8.836926 0.000000 24 C 7.780530 2.537805 9.793665 0.000000 25 C 2.088642 7.682496 5.596329 7.929375 0.000000 26 C 8.848201 3.028592 11.093496 1.398905 9.072969 27 C 7.897200 3.766956 9.746090 1.398316 7.685963 28 C 9.869612 4.409652 12.195002 2.419412 9.880139 29 C 9.024041 4.948628 10.978597 2.418901 8.618988 30 C 9.952704 5.211614 12.147111 2.795073 9.676918 31 C 11.175458 6.622376 13.421366 4.229350 10.747265 32 H 4.942145 4.218151 4.817565 5.690650 6.035913 33 H 3.202001 3.834562 6.119973 4.612879 3.872317 34 H 2.647508 4.585001 5.105701 6.003155 4.137294 35 H 6.396330 4.855753 5.746913 4.889901 6.521386 36 H 6.154750 5.777782 4.339030 6.393330 6.578679 37 H 7.004299 4.627603 5.941664 5.361513 7.592479 38 H 3.701544 5.678124 5.130481 5.604607 3.168739 39 H 4.705655 7.289023 3.369156 7.430910 4.301061 40 H 4.995261 8.488578 2.159434 9.961149 6.273252 41 H 5.779849 9.434883 2.139224 9.848309 5.540071 42 H 1.080634 6.926509 5.144347 8.160133 3.147575 43 H 7.610355 1.079206 9.807586 2.942074 8.491257 44 H 3.132766 8.509972 6.183729 8.503891 1.080562 45 H 9.030817 2.733195 11.338002 2.159269 9.483318 46 H 7.265168 4.026330 8.837775 2.141366 6.942101 47 H 10.738956 5.071798 13.186823 3.402283 10.811003 48 H 9.324022 5.888745 11.129043 3.401798 8.685186 26 27 28 29 30 26 C 0.000000 27 C 2.408676 0.000000 28 C 1.383406 2.783199 0.000000 29 C 2.781936 1.384360 2.419400 0.000000 30 C 2.406572 2.407302 1.398157 1.397201 0.000000 31 C 3.717718 3.719611 2.452819 2.453876 1.434278 32 H 6.808582 6.135681 8.073650 7.512902 8.385549 33 H 5.714944 4.877245 6.800931 6.111585 6.975171 34 H 7.044311 6.433060 8.253257 7.736675 8.562641 35 H 6.212252 4.690082 7.152698 5.873131 7.010999 36 H 7.674936 6.365822 8.732597 7.602637 8.704875 37 H 6.501429 5.569691 7.601680 6.818362 7.743722 38 H 6.939705 5.223824 7.781760 6.292927 7.503825 39 H 8.818118 7.022834 9.700394 8.095754 9.382642 40 H 11.127630 10.211741 12.360978 11.540411 12.554151 41 H 11.225877 9.498059 12.158842 10.577499 11.867479 42 H 9.157759 8.441520 10.260379 9.624736 10.476417 43 H 2.919310 4.307851 4.252978 5.307681 5.288934 44 H 9.647185 8.110070 10.342897 8.920602 10.012823 45 H 1.083993 3.396704 2.130062 3.865831 3.383133 46 H 3.385448 1.082775 3.865888 2.146925 3.393151 47 H 2.145595 3.867001 1.083816 3.400727 2.153533 48 H 3.865831 2.146253 3.400741 1.083906 2.152388 31 32 33 34 35 31 C 0.000000 32 H 9.790588 0.000000 33 H 8.292618 3.274575 0.000000 34 H 9.925550 2.612026 1.778364 0.000000 35 H 8.257588 3.057096 4.236962 4.729414 0.000000 36 H 9.988272 2.501875 4.715127 4.538870 1.774128 37 H 9.058901 2.479464 4.852995 4.875062 1.772712 38 H 8.669446 4.038252 2.590202 3.468253 3.464098 39 H 10.533629 4.296511 4.529728 4.590442 3.534869 40 H 13.915557 4.479597 6.133072 4.638600 6.465427 41 H 13.016410 5.775434 6.598262 6.122231 5.566824 42 H 11.746172 4.901637 3.585895 2.547583 6.828768 43 H 6.629021 5.152921 4.678671 5.370256 5.910133 44 H 10.984929 6.968269 4.767686 5.189341 7.121371 45 H 4.580975 6.840424 5.934024 7.074781 6.670518 46 H 4.598004 5.564143 4.373603 5.917244 3.842640 47 H 2.671442 8.952584 7.697064 9.098704 8.168292 48 H 2.673004 8.039927 6.590103 8.252900 6.095046 36 37 38 39 40 36 H 0.000000 37 H 1.770502 0.000000 38 H 3.973573 4.807041 0.000000 39 H 3.136760 4.686484 2.431167 0.000000 40 H 4.982724 6.165455 6.055316 4.945805 0.000000 41 H 4.509616 6.275372 4.785730 2.500557 4.291370 42 H 6.422510 7.178469 4.529587 5.371305 4.634894 43 H 6.812817 5.587282 6.673643 8.349923 9.327425 44 H 7.261958 8.341005 3.693476 4.687900 7.088114 45 H 7.980177 6.702369 7.475576 9.324002 11.166255 46 H 5.540262 4.967499 4.298726 6.001539 9.453436 47 H 9.715422 8.509994 8.816638 10.758852 13.264936 48 H 7.851201 7.238173 6.365998 8.066121 11.880357 41 42 43 44 45 41 H 0.000000 42 H 6.241030 0.000000 43 H 10.479565 7.592993 0.000000 44 H 5.807360 4.162743 9.320951 0.000000 45 H 11.662263 9.216699 2.261777 10.139970 0.000000 46 H 8.478404 7.876649 4.774549 7.340666 4.286962 47 H 13.210009 11.081641 4.705399 11.281220 2.454514 48 H 10.520684 10.016826 6.327694 8.865423 4.949701 46 47 48 46 H 0.000000 47 H 4.949698 0.000000 48 H 2.480727 4.294552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748647 0.0628846 0.0597163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8420863038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-7096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 597. Error on total polarization charges = 0.00652 SCF Done: E(RCAM-B3LYP) = -1794.76910510 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13408457D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.22D+02 6.48D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.87D+01 9.52D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.71D-01 1.80D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.28D-03 9.60D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.34D-05 5.44D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.45D-07 2.88D-05. 108 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.93D-10 1.73D-06. 23 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.84D-12 1.09D-07. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 6.26D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 998 with 147 vectors. Isotropic polarizability for W= 0.000000 313.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99934 -24.80401 -24.79064 -19.22336 -14.51229 Alpha occ. eigenvalues -- -14.44958 -14.41722 -14.41155 -14.40953 -10.36665 Alpha occ. eigenvalues -- -10.36261 -10.34956 -10.34133 -10.34057 -10.32192 Alpha occ. eigenvalues -- -10.32121 -10.31307 -10.31016 -10.30745 -10.30411 Alpha occ. eigenvalues -- -10.29576 -10.29251 -10.28956 -10.28778 -10.28584 Alpha occ. eigenvalues -- -10.28396 -10.28360 -10.28264 -10.27733 -10.27641 Alpha occ. eigenvalues -- -10.25345 -8.06186 -6.02669 -6.02285 -6.01996 Alpha occ. eigenvalues -- -1.32061 -1.31159 -1.18365 -1.11942 -1.06521 Alpha occ. eigenvalues -- -1.00140 -0.99349 -0.96785 -0.96411 -0.94083 Alpha occ. eigenvalues -- -0.91194 -0.89468 -0.88270 -0.85699 -0.84995 Alpha occ. eigenvalues -- -0.84859 -0.82981 -0.81181 -0.75420 -0.73563 Alpha occ. eigenvalues -- -0.71915 -0.71849 -0.71744 -0.70443 -0.68547 Alpha occ. eigenvalues -- -0.67877 -0.66538 -0.64231 -0.63534 -0.62421 Alpha occ. eigenvalues -- -0.61750 -0.61280 -0.59587 -0.59170 -0.57361 Alpha occ. eigenvalues -- -0.56832 -0.56164 -0.55240 -0.54741 -0.54196 Alpha occ. eigenvalues -- -0.53772 -0.53065 -0.52372 -0.51934 -0.51371 Alpha occ. eigenvalues -- -0.51012 -0.50634 -0.50427 -0.49996 -0.49597 Alpha occ. eigenvalues -- -0.48497 -0.47302 -0.47033 -0.46213 -0.45752 Alpha occ. eigenvalues -- -0.44630 -0.44089 -0.43882 -0.43292 -0.43168 Alpha occ. eigenvalues -- -0.42973 -0.42833 -0.42407 -0.41747 -0.41348 Alpha occ. eigenvalues -- -0.39767 -0.39096 -0.36710 -0.35871 -0.35720 Alpha occ. eigenvalues -- -0.35484 -0.34351 -0.33837 -0.33463 -0.32711 Alpha occ. eigenvalues -- -0.32307 -0.30700 -0.28230 Alpha virt. eigenvalues -- -0.02065 0.01599 0.02808 0.03285 0.03959 Alpha virt. eigenvalues -- 0.04633 0.05771 0.09115 0.09233 0.09674 Alpha virt. eigenvalues -- 0.12665 0.13131 0.14279 0.15188 0.16327 Alpha virt. eigenvalues -- 0.16488 0.16849 0.17566 0.18325 0.19084 Alpha virt. eigenvalues -- 0.19428 0.19500 0.19594 0.20274 0.21297 Alpha virt. eigenvalues -- 0.21622 0.21775 0.22279 0.23110 0.23527 Alpha virt. eigenvalues -- 0.24278 0.24579 0.25056 0.25674 0.25976 Alpha virt. eigenvalues -- 0.26306 0.27000 0.27730 0.28621 0.29659 Alpha virt. eigenvalues -- 0.30110 0.30721 0.31163 0.32102 0.32926 Alpha virt. eigenvalues -- 0.34177 0.34991 0.35491 0.35683 0.37307 Alpha virt. eigenvalues -- 0.38144 0.38401 0.39575 0.40508 0.41660 Alpha virt. eigenvalues -- 0.42457 0.43324 0.43855 0.45835 0.45975 Alpha virt. eigenvalues -- 0.48451 0.49115 0.49847 0.50321 0.53388 Alpha virt. eigenvalues -- 0.54013 0.54935 0.55215 0.55931 0.56884 Alpha virt. eigenvalues -- 0.57173 0.57300 0.57634 0.58212 0.59324 Alpha virt. eigenvalues -- 0.59434 0.59701 0.60014 0.60413 0.61709 Alpha virt. eigenvalues -- 0.61812 0.62349 0.62424 0.63384 0.63747 Alpha virt. eigenvalues -- 0.63786 0.63873 0.64504 0.65065 0.65688 Alpha virt. eigenvalues -- 0.65916 0.66090 0.66859 0.67600 0.67682 Alpha virt. eigenvalues -- 0.68689 0.70140 0.70369 0.70557 0.70766 Alpha virt. eigenvalues -- 0.71464 0.71719 0.71980 0.72049 0.73034 Alpha virt. eigenvalues -- 0.73765 0.75151 0.76210 0.76593 0.77611 Alpha virt. eigenvalues -- 0.78422 0.78874 0.79653 0.79823 0.80881 Alpha virt. eigenvalues -- 0.81946 0.82701 0.83445 0.83685 0.84110 Alpha virt. eigenvalues -- 0.84279 0.85016 0.85079 0.85785 0.86194 Alpha virt. eigenvalues -- 0.86971 0.87540 0.87646 0.87966 0.88402 Alpha virt. eigenvalues -- 0.88826 0.89534 0.90007 0.90807 0.91362 Alpha virt. eigenvalues -- 0.92002 0.92618 0.92955 0.93405 0.93655 Alpha virt. eigenvalues -- 0.94265 0.94774 0.95438 0.95807 0.96882 Alpha virt. eigenvalues -- 0.97946 0.98989 0.99527 1.00180 1.00765 Alpha virt. eigenvalues -- 1.01017 1.01525 1.02979 1.03663 1.04139 Alpha virt. eigenvalues -- 1.04823 1.05398 1.06061 1.07247 1.08354 Alpha virt. eigenvalues -- 1.09126 1.10661 1.10903 1.12662 1.14543 Alpha virt. eigenvalues -- 1.16102 1.17613 1.18505 1.19167 1.19826 Alpha virt. eigenvalues -- 1.20926 1.21409 1.22325 1.22921 1.23603 Alpha virt. eigenvalues -- 1.24512 1.25200 1.26993 1.27627 1.28457 Alpha virt. eigenvalues -- 1.28894 1.29559 1.31503 1.32288 1.33589 Alpha virt. eigenvalues -- 1.34087 1.34392 1.36215 1.36784 1.38597 Alpha virt. eigenvalues -- 1.38947 1.39957 1.40772 1.41593 1.42271 Alpha virt. eigenvalues -- 1.42454 1.43543 1.43779 1.44188 1.44693 Alpha virt. eigenvalues -- 1.45175 1.45399 1.45921 1.47069 1.47537 Alpha virt. eigenvalues -- 1.48695 1.49724 1.50125 1.50755 1.51624 Alpha virt. eigenvalues -- 1.52581 1.53992 1.54517 1.55530 1.56551 Alpha virt. eigenvalues -- 1.57869 1.58174 1.59625 1.59744 1.61637 Alpha virt. eigenvalues -- 1.63005 1.64463 1.66288 1.68799 1.69803 Alpha virt. eigenvalues -- 1.71127 1.72392 1.74276 1.74937 1.76856 Alpha virt. eigenvalues -- 1.78521 1.79654 1.81246 1.82204 1.82316 Alpha virt. eigenvalues -- 1.82957 1.83454 1.84663 1.84801 1.86456 Alpha virt. eigenvalues -- 1.87094 1.87268 1.87721 1.88378 1.88514 Alpha virt. eigenvalues -- 1.88861 1.89744 1.91702 1.92199 1.92735 Alpha virt. eigenvalues -- 1.93833 1.94763 1.95643 1.96483 1.97851 Alpha virt. eigenvalues -- 1.98326 1.98931 1.99029 2.00240 2.00566 Alpha virt. eigenvalues -- 2.00936 2.01345 2.01812 2.02582 2.03349 Alpha virt. eigenvalues -- 2.04281 2.04522 2.04839 2.05082 2.06745 Alpha virt. eigenvalues -- 2.07312 2.07841 2.09339 2.10420 2.11857 Alpha virt. eigenvalues -- 2.12324 2.13096 2.13473 2.14123 2.15079 Alpha virt. eigenvalues -- 2.15508 2.16685 2.17467 2.18139 2.18972 Alpha virt. eigenvalues -- 2.19286 2.19852 2.21303 2.22314 2.22982 Alpha virt. eigenvalues -- 2.23963 2.24878 2.26674 2.28029 2.29203 Alpha virt. eigenvalues -- 2.29849 2.30786 2.31453 2.32400 2.32793 Alpha virt. eigenvalues -- 2.34005 2.34347 2.34675 2.35116 2.36961 Alpha virt. eigenvalues -- 2.37047 2.37961 2.38037 2.39093 2.40034 Alpha virt. eigenvalues -- 2.41652 2.42206 2.42735 2.43980 2.44750 Alpha virt. eigenvalues -- 2.45430 2.46871 2.47166 2.47996 2.48230 Alpha virt. eigenvalues -- 2.49006 2.51004 2.52202 2.52657 2.53640 Alpha virt. eigenvalues -- 2.54746 2.55675 2.55856 2.56747 2.56966 Alpha virt. eigenvalues -- 2.57716 2.59469 2.60384 2.60859 2.62664 Alpha virt. eigenvalues -- 2.63668 2.64043 2.64888 2.65436 2.65653 Alpha virt. eigenvalues -- 2.65901 2.66725 2.67276 2.68135 2.68623 Alpha virt. eigenvalues -- 2.68865 2.71006 2.72591 2.73070 2.73454 Alpha virt. eigenvalues -- 2.74564 2.75323 2.75835 2.76638 2.76997 Alpha virt. eigenvalues -- 2.78935 2.79774 2.82117 2.82777 2.83406 Alpha virt. eigenvalues -- 2.84078 2.85364 2.86452 2.87443 2.89574 Alpha virt. eigenvalues -- 2.90283 2.91543 2.91639 2.93683 2.96028 Alpha virt. eigenvalues -- 2.96864 2.98607 2.98742 3.00702 3.01677 Alpha virt. eigenvalues -- 3.03424 3.05226 3.08457 3.11336 3.12053 Alpha virt. eigenvalues -- 3.13350 3.13775 3.15760 3.17339 3.19341 Alpha virt. eigenvalues -- 3.20773 3.25440 3.26065 3.26915 3.27133 Alpha virt. eigenvalues -- 3.30884 3.32410 3.33798 3.37483 3.38674 Alpha virt. eigenvalues -- 3.43092 3.43470 3.46027 3.47739 3.52398 Alpha virt. eigenvalues -- 3.53788 3.54515 3.54988 3.56728 3.59237 Alpha virt. eigenvalues -- 3.61072 3.62757 3.63925 3.85063 3.85976 Alpha virt. eigenvalues -- 3.91558 4.02165 4.08713 4.11887 4.13193 Alpha virt. eigenvalues -- 4.14442 4.15603 4.19915 4.20258 4.21224 Alpha virt. eigenvalues -- 4.23114 4.25107 4.28048 4.34143 4.37773 Alpha virt. eigenvalues -- 4.41623 4.43008 4.47068 4.48725 4.48927 Alpha virt. eigenvalues -- 4.49901 4.54120 4.58617 4.64752 4.69826 Alpha virt. eigenvalues -- 4.70289 4.81790 4.92510 4.97747 5.36357 Alpha virt. eigenvalues -- 5.75221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.388460 -0.000081 -0.000000 0.000004 0.000033 -0.087225 2 F -0.000081 9.096447 -0.000001 0.000016 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0.544273 -0.026033 36 H -0.000000 -0.002754 -0.000002 -0.000002 -0.026033 0.584966 37 H 0.000000 -0.004327 -0.000000 -0.000007 -0.027644 -0.028402 38 H -0.000000 -0.000192 0.000604 0.000087 -0.000155 -0.000051 39 H 0.000000 -0.000021 -0.000020 -0.000041 0.000042 0.000045 40 H 0.000000 0.000004 -0.000000 0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 42 H 0.000000 -0.000003 -0.000039 0.001910 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000002 0.000005 -0.000000 -0.000000 45 H -0.000229 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000200 0.000000 0.000027 -0.000000 0.000161 -0.000000 47 H -0.006050 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006255 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001212 0.000011 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000001 -0.000019 -0.000546 0.000001 0.000329 3 F 0.000000 0.000000 -0.000021 -0.001879 -0.001210 0.000000 4 O 0.000234 0.289146 0.021011 0.000000 0.000003 0.000001 5 N 0.000001 -0.008250 0.000060 0.000000 -0.000001 -0.044032 6 N -0.000414 0.000023 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057490 0.000040 0.000000 -0.000001 0.003211 8 N 0.000000 0.000311 -0.000001 0.000000 0.000000 -0.029729 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004501 -0.031482 -0.014129 -0.000083 -0.000094 0.000003 11 C -0.030312 0.005949 -0.000009 0.000002 0.000001 0.000008 12 C -0.000069 -0.008663 0.000559 0.000001 0.000001 0.001251 13 C 0.000026 0.000472 -0.036938 0.005740 0.003802 0.000027 14 C 0.383427 0.000009 0.000352 0.000000 -0.000001 -0.000000 15 C -0.002313 0.000056 -0.000021 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000044 0.005610 -0.030035 0.000223 0.000152 17 C 0.000004 0.000258 0.368166 -0.000212 -0.033015 -0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000183 0.358959 0.006110 -0.000010 20 C 0.000002 -0.000060 -0.031642 0.005835 0.370180 0.000002 21 C 0.000000 0.001233 0.000002 0.000001 0.000000 0.392722 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003222 -0.029918 -0.034587 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000567 0.000011 -0.000000 0.000000 0.005154 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004327 -0.000192 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000000 0.000604 -0.000020 -0.000000 -0.000000 -0.000039 34 H -0.000007 0.000087 -0.000041 0.000000 0.000000 0.001910 35 H -0.027644 -0.000155 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028402 -0.000051 0.000045 -0.000001 -0.000002 -0.000000 37 H 0.591415 0.000003 0.000008 -0.000000 0.000000 0.000000 38 H 0.000003 0.357500 -0.000177 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000177 0.560224 0.000009 -0.004996 0.000000 40 H -0.000000 -0.000000 0.000009 0.556065 -0.000114 0.000003 41 H 0.000000 0.000001 -0.004996 -0.000114 0.569047 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.510624 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000035 -0.000002 -0.000000 -0.000000 -0.000119 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000006 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030552 0.000000 -0.000005 0.000135 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000350 -0.000000 -0.000000 5 N 0.000000 0.005036 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004371 -0.000000 -0.000004 0.017679 0.000001 -0.000002 7 N 0.000000 -0.048447 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040810 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000001 0.000554 0.000524 10 C 0.000000 0.000004 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000001 -0.000137 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.002073 -0.000000 -0.000001 -0.000420 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000008 -0.000000 0.000000 0.000000 0.000000 18 C -0.003597 0.000000 -0.012268 -0.011902 -0.000178 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005726 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.360102 -0.000000 0.004806 0.000687 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007363 0.000000 -0.034924 -0.039176 0.002816 0.003047 25 C 0.000000 0.402888 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002743 -0.000000 0.369186 0.004972 -0.030107 0.000586 27 C -0.000239 0.000000 0.005210 0.373752 0.000609 -0.029871 28 C 0.000118 0.000000 -0.035028 0.000480 0.376360 0.004296 29 C 0.000004 -0.000000 0.000548 -0.036612 0.004249 0.377477 30 C -0.000001 -0.000000 0.003609 0.003722 -0.040021 -0.041437 31 C 0.000000 0.000000 -0.000229 -0.000200 -0.006050 -0.006255 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000027 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000161 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 -0.000035 -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 -0.000119 -0.000000 -0.000000 0.000000 0.000000 43 H 0.512264 -0.000000 0.001897 -0.000010 -0.000001 0.000000 44 H -0.000000 0.536567 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001897 -0.000000 0.591701 -0.000140 -0.004953 0.000015 46 H -0.000010 -0.000000 -0.000140 0.554879 0.000014 -0.004747 47 H -0.000001 0.000000 -0.004953 0.000014 0.566656 -0.000143 48 H 0.000000 0.000000 0.000015 -0.004747 -0.000143 0.565734 Mulliken charges: 1 1 S 0.242671 2 F -0.299886 3 F -0.291528 4 O -0.580625 5 N -0.259432 6 N -0.442720 7 N -0.315710 8 N -0.475094 9 N -0.476928 10 C 0.247318 11 C -0.100293 12 C -0.072532 13 C 0.020739 14 C -0.310340 15 C 0.059164 16 C 0.310792 17 C -0.125666 18 C 0.250045 19 C -0.194796 20 C -0.145421 21 C 0.274244 22 C -0.342476 23 C 0.351311 24 C 0.091334 25 C 0.223893 26 C -0.134044 27 C -0.125986 28 C -0.094184 29 C -0.088205 30 C 0.085177 31 C 0.224353 32 H 0.119897 33 H 0.166244 34 H 0.146868 35 H 0.144707 36 H 0.114385 37 H 0.112735 38 H 0.336446 39 H 0.128494 40 H 0.136168 41 H 0.124654 42 H 0.158558 43 H 0.158232 44 H 0.139311 45 H 0.110576 46 H 0.136410 47 H 0.130188 48 H 0.130952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.242671 2 F -0.299886 3 F -0.291528 4 O -0.244179 5 N -0.259432 6 N -0.442720 7 N -0.315710 8 N -0.475094 9 N -0.476928 10 C 0.247318 11 C 0.019604 12 C 0.240581 13 C 0.020739 14 C 0.061486 15 C 0.059164 16 C 0.310792 17 C 0.002828 18 C 0.250045 19 C -0.058628 20 C -0.020767 21 C 0.432802 22 C -0.184244 23 C 0.351311 24 C 0.091334 25 C 0.363204 26 C -0.023467 27 C 0.010423 28 C 0.036004 29 C 0.042747 30 C 0.085177 31 C 0.224353 APT charges: 1 1 S -0.192966 2 F -0.587603 3 F -0.650001 4 O -0.809095 5 N -0.342144 6 N -0.631317 7 N -0.394557 8 N -0.584339 9 N -0.513652 10 C 0.621888 11 C 0.051718 12 C 0.285687 13 C -0.240605 14 C -0.006760 15 C 0.463210 16 C 0.640812 17 C 0.043775 18 C 0.154430 19 C -0.242900 20 C -0.188167 21 C 0.392060 22 C -0.062706 23 C 0.770187 24 C 0.301238 25 C 0.313485 26 C -0.181954 27 C -0.206729 28 C 0.045223 29 C 0.081795 30 C -0.094981 31 C 0.394043 32 H 0.006450 33 H -0.013319 34 H 0.057291 35 H 0.043572 36 H -0.007263 37 H -0.012716 38 H 0.462127 39 H 0.105708 40 H 0.100300 41 H 0.068617 42 H 0.105436 43 H 0.111775 44 H 0.073850 45 H 0.051878 46 H 0.103606 47 H 0.056409 48 H 0.057203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.192966 2 F -0.587603 3 F -0.650001 4 O -0.346968 5 N -0.342144 6 N -0.631317 7 N -0.394557 8 N -0.584339 9 N -0.513652 10 C 0.621888 11 C 0.058168 12 C 0.329660 13 C -0.240605 14 C 0.016834 15 C 0.463210 16 C 0.640812 17 C 0.149483 18 C 0.154430 19 C -0.142599 20 C -0.119551 21 C 0.497496 22 C 0.049069 23 C 0.770187 24 C 0.301238 25 C 0.387335 26 C -0.130077 27 C -0.103123 28 C 0.101632 29 C 0.138998 30 C -0.094981 31 C 0.394043 Electronic spatial extent (au): = 17351.4952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7033 Y= -2.8945 Z= 4.4788 Tot= 7.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.4574 YY= -190.2228 ZZ= -168.4398 XY= -5.3892 XZ= 23.6823 YZ= -5.3323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0841 YY= 11.1506 ZZ= 32.9335 XY= -5.3892 XZ= 23.6823 YZ= -5.3323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -558.5824 YYY= 12.7758 ZZZ= -43.5867 XYY= 12.2067 XXY= -134.2182 XXZ= 201.6129 XZZ= -27.4706 YZZ= 16.9561 YYZ= -37.4302 XYZ= 22.6859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24974.5239 YYYY= -3026.3906 ZZZZ= -1951.6735 XXXY= -711.5154 XXXZ= 1488.0313 YYYX= 346.9002 YYYZ= 58.3166 ZZZX= 12.8122 ZZZY= 164.6283 XXYY= -3867.3858 XXZZ= -3371.1739 YYZZ= -817.6275 XXYZ= 92.6452 YYXZ= 52.7771 ZZXY= -43.4674 N-N= 3.095842086304D+03 E-N=-1.039216891319D+04 KE= 1.781613406807D+03 Exact polarizability: 427.520 34.803 206.938 -25.074 -51.242 306.430 Approx polarizability: 408.437 33.090 224.339 -30.897 -61.251 368.114 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8446 -0.8426 -0.0015 -0.0014 0.0015 5.0230 Low frequencies --- 10.7120 20.7324 22.9737 Diagonal vibrational polarizability: 55.2732016 169.8948222 56.4374103 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.7038 20.7125 22.9554 Red. masses -- 8.9659 4.4206 6.3052 Frc consts -- 0.0006 0.0011 0.0020 IR Inten -- 0.4815 0.0958 0.2417 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.17 -0.04 -0.02 -0.02 -0.06 -0.02 0.03 -0.07 2 9 0.04 0.07 0.04 0.05 -0.02 0.00 0.08 0.02 0.02 3 9 -0.06 0.09 0.14 -0.04 0.02 0.11 -0.04 -0.08 0.16 4 8 -0.01 -0.11 -0.08 -0.03 0.01 -0.06 -0.06 0.05 -0.09 5 7 0.11 -0.01 -0.10 0.01 -0.01 -0.02 -0.04 0.02 -0.05 6 7 -0.03 -0.04 -0.00 0.01 0.00 -0.04 0.02 0.05 -0.05 7 7 0.11 -0.05 -0.13 -0.02 0.00 -0.02 -0.11 0.02 -0.07 8 7 0.18 0.05 -0.12 0.01 -0.01 0.03 -0.09 -0.02 -0.00 9 7 -0.09 0.26 0.10 0.05 -0.02 0.08 0.13 -0.10 0.14 10 6 0.01 -0.05 -0.04 -0.01 0.00 -0.04 -0.01 0.04 -0.06 11 6 -0.02 -0.06 -0.01 0.01 -0.00 -0.07 0.02 0.05 -0.08 12 6 0.07 -0.02 -0.08 0.02 -0.01 -0.04 0.01 0.04 -0.07 13 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 14 6 -0.05 -0.09 0.01 0.02 0.02 -0.09 0.04 0.07 -0.10 15 6 -0.02 -0.08 -0.02 0.00 -0.01 -0.06 0.01 0.05 -0.07 16 6 0.01 0.04 0.05 0.01 -0.01 0.02 0.02 0.00 0.03 17 6 -0.04 -0.04 0.02 -0.05 0.02 0.01 -0.07 -0.01 0.01 18 6 -0.03 -0.07 -0.01 -0.01 0.01 -0.02 0.01 0.03 -0.03 19 6 -0.01 0.08 0.09 0.01 -0.00 0.05 0.02 -0.03 0.09 20 6 -0.06 -0.01 0.06 -0.06 0.02 0.05 -0.08 -0.04 0.07 21 6 0.15 0.06 -0.10 0.03 -0.01 0.01 -0.03 -0.00 -0.01 22 6 -0.01 -0.14 -0.02 -0.02 -0.01 -0.03 -0.01 0.02 -0.04 23 6 -0.04 0.05 0.10 -0.03 0.01 0.07 -0.04 -0.05 0.10 24 6 -0.04 -0.01 0.01 0.00 0.01 0.00 0.03 0.00 -0.00 25 6 0.15 -0.02 -0.14 -0.02 -0.00 0.01 -0.14 -0.00 -0.04 26 6 -0.03 -0.05 -0.00 -0.04 0.21 0.09 0.03 -0.17 -0.02 27 6 -0.06 0.09 0.05 0.06 -0.18 -0.07 0.05 0.15 0.05 28 6 -0.04 0.02 0.02 -0.03 0.20 0.11 0.06 -0.19 0.01 29 6 -0.07 0.16 0.07 0.07 -0.19 -0.05 0.08 0.12 0.09 30 6 -0.06 0.12 0.06 0.03 -0.00 0.04 0.08 -0.05 0.07 31 6 -0.07 0.19 0.08 0.04 -0.01 0.06 0.11 -0.08 0.10 32 1 -0.03 -0.03 -0.00 0.01 -0.03 -0.08 0.02 0.02 -0.09 33 1 0.08 -0.06 -0.11 0.02 -0.01 -0.07 0.01 0.07 -0.12 34 1 0.08 0.02 -0.06 0.04 -0.01 -0.03 0.06 0.04 -0.05 35 1 -0.04 -0.12 -0.00 0.02 0.04 -0.08 0.04 0.09 -0.09 36 1 -0.05 -0.07 0.01 0.02 0.04 -0.10 0.04 0.07 -0.11 37 1 -0.08 -0.09 0.03 0.01 0.02 -0.11 0.04 0.07 -0.11 38 1 0.02 -0.11 -0.10 -0.04 0.01 -0.05 -0.09 0.04 -0.09 39 1 -0.05 -0.09 -0.01 -0.07 0.02 -0.01 -0.11 -0.01 -0.02 40 1 0.00 0.13 0.12 0.03 -0.01 0.07 0.05 -0.03 0.12 41 1 -0.08 -0.03 0.07 -0.09 0.03 0.06 -0.13 -0.06 0.08 42 1 0.16 0.10 -0.08 0.05 -0.02 0.02 0.02 -0.01 0.01 43 1 -0.01 -0.18 -0.03 -0.04 -0.02 -0.02 -0.02 0.01 -0.03 44 1 0.16 -0.04 -0.17 -0.04 0.00 0.01 -0.20 -0.01 -0.04 45 1 -0.01 -0.13 -0.03 -0.08 0.38 0.16 0.02 -0.29 -0.07 46 1 -0.06 0.12 0.06 0.10 -0.33 -0.13 0.05 0.27 0.06 47 1 -0.04 -0.01 0.01 -0.07 0.36 0.19 0.06 -0.33 -0.00 48 1 -0.08 0.24 0.10 0.12 -0.35 -0.10 0.10 0.24 0.13 4 5 6 A A A Frequencies -- 35.5444 38.8933 49.5768 Red. masses -- 8.7501 8.0669 7.5401 Frc consts -- 0.0065 0.0072 0.0109 IR Inten -- 0.4354 1.3649 0.2658 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.04 0.02 0.01 -0.13 -0.04 -0.06 0.22 0.03 2 9 0.00 0.12 0.02 -0.05 0.36 0.06 -0.02 0.06 -0.02 3 9 -0.00 0.30 0.02 0.07 -0.20 -0.07 -0.02 0.09 -0.01 4 8 0.06 -0.04 0.01 0.01 0.05 -0.02 0.01 -0.09 -0.05 5 7 -0.04 -0.06 -0.01 0.01 0.05 0.03 0.03 -0.09 0.01 6 7 0.04 -0.03 0.02 -0.01 0.03 0.01 0.01 -0.14 -0.06 7 7 -0.13 -0.06 -0.03 -0.11 0.04 -0.01 -0.11 -0.12 -0.04 8 7 -0.29 -0.25 -0.08 -0.01 0.03 0.14 0.15 0.01 0.23 9 7 0.00 0.05 -0.01 -0.02 0.03 0.00 -0.01 0.09 0.06 10 6 0.05 -0.03 0.01 0.01 0.06 -0.01 0.01 -0.08 -0.05 11 6 0.04 -0.03 0.03 -0.02 0.05 0.00 0.00 -0.08 -0.05 12 6 0.05 -0.01 -0.01 0.05 0.07 -0.02 0.05 -0.09 -0.05 13 6 0.05 0.00 -0.00 0.01 0.06 -0.00 0.01 -0.06 -0.04 14 6 0.02 -0.05 0.05 -0.05 0.03 0.02 0.01 -0.09 -0.04 15 6 0.04 -0.03 0.02 -0.01 0.01 -0.00 -0.00 -0.05 -0.04 16 6 0.02 0.10 0.01 -0.01 0.17 0.02 -0.01 0.03 -0.02 17 6 0.06 -0.01 -0.01 0.05 -0.13 -0.05 0.02 -0.11 -0.05 18 6 0.04 -0.03 0.01 0.00 -0.05 -0.01 -0.02 0.01 -0.03 19 6 0.00 0.19 0.02 0.00 0.10 0.00 -0.02 0.08 -0.01 20 6 0.05 0.08 -0.00 0.07 -0.22 -0.07 0.01 -0.06 -0.04 21 6 -0.15 -0.18 -0.04 0.07 0.05 0.12 0.19 -0.01 0.18 22 6 0.05 -0.04 0.01 0.02 -0.15 -0.04 -0.06 0.22 0.02 23 6 0.02 0.19 0.01 0.05 -0.11 -0.05 -0.01 0.04 -0.02 24 6 0.04 -0.02 0.00 -0.00 -0.03 -0.01 -0.01 -0.03 -0.03 25 6 -0.27 -0.18 -0.07 -0.12 0.03 0.06 -0.04 -0.06 0.09 26 6 0.04 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.06 -0.03 27 6 0.03 -0.03 -0.00 0.00 -0.07 -0.02 -0.00 -0.01 -0.02 28 6 0.03 0.02 -0.00 -0.01 0.03 0.01 -0.01 -0.04 -0.01 29 6 0.02 -0.01 -0.01 -0.00 -0.05 -0.02 0.00 0.01 -0.00 30 6 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 31 6 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.03 32 1 0.03 -0.00 0.04 -0.03 0.08 0.01 -0.00 -0.08 -0.05 33 1 0.04 0.05 -0.06 0.06 0.08 -0.09 0.06 -0.09 -0.10 34 1 0.11 -0.02 0.02 0.13 0.07 0.01 0.10 -0.10 -0.03 35 1 0.02 -0.07 0.04 -0.05 0.01 0.01 0.02 -0.09 -0.04 36 1 0.02 -0.05 0.06 -0.05 0.04 0.03 0.02 -0.08 -0.05 37 1 0.01 -0.05 0.07 -0.06 0.03 0.03 0.00 -0.09 -0.04 38 1 0.02 -0.05 -0.03 -0.05 0.03 -0.05 -0.05 -0.10 -0.08 39 1 0.08 -0.09 -0.02 0.07 -0.23 -0.06 0.03 -0.17 -0.07 40 1 -0.02 0.28 0.03 -0.02 0.19 0.02 -0.04 0.15 0.00 41 1 0.06 0.07 -0.01 0.11 -0.38 -0.11 0.02 -0.10 -0.05 42 1 -0.11 -0.21 -0.04 0.16 0.06 0.16 0.33 0.03 0.26 43 1 0.06 -0.05 0.00 0.03 -0.24 -0.05 -0.09 0.38 0.06 44 1 -0.36 -0.20 -0.09 -0.21 0.01 0.05 -0.12 -0.07 0.09 45 1 0.05 0.01 0.00 -0.01 0.05 0.02 -0.02 -0.09 -0.04 46 1 0.03 -0.05 0.00 0.01 -0.10 -0.03 0.00 0.00 -0.03 47 1 0.03 0.03 -0.00 -0.02 0.06 0.02 -0.01 -0.05 -0.01 48 1 0.01 -0.02 -0.01 0.00 -0.08 -0.02 0.01 0.04 0.00 7 8 9 A A A Frequencies -- 56.6091 64.3367 72.5124 Red. masses -- 8.9403 6.0752 7.2583 Frc consts -- 0.0169 0.0148 0.0225 IR Inten -- 1.0920 0.1291 0.4937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.14 0.01 -0.05 0.04 -0.03 0.12 -0.03 -0.04 2 9 -0.02 0.03 0.03 -0.01 0.15 0.04 -0.17 0.01 0.04 3 9 0.01 -0.09 -0.00 -0.00 -0.03 0.04 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.05 -0.01 -0.01 -0.03 -0.07 -0.06 0.05 5 7 -0.01 0.04 0.02 0.08 -0.05 0.04 -0.07 -0.03 0.02 6 7 0.02 -0.14 -0.08 -0.01 -0.03 -0.03 -0.01 0.08 -0.06 7 7 0.11 0.09 0.08 0.26 0.09 0.18 0.02 -0.04 0.03 8 7 -0.09 -0.02 -0.11 -0.05 -0.15 -0.05 0.06 0.06 0.00 9 7 -0.00 0.36 0.20 0.01 -0.11 -0.02 0.21 -0.08 0.16 10 6 -0.02 0.04 0.04 0.01 -0.03 -0.02 -0.07 -0.06 0.05 11 6 -0.03 0.03 0.03 -0.00 -0.05 -0.07 -0.02 -0.02 0.08 12 6 -0.03 0.04 0.05 0.05 -0.06 0.00 -0.11 -0.05 0.05 13 6 -0.02 0.04 0.04 0.00 -0.01 -0.00 -0.07 -0.08 0.03 14 6 -0.09 0.02 0.03 0.02 -0.01 -0.10 -0.09 -0.10 0.14 15 6 -0.00 0.00 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.02 16 6 -0.02 0.02 0.03 -0.00 0.07 0.02 -0.12 -0.01 0.02 17 6 -0.01 0.04 0.04 0.01 -0.09 -0.02 -0.03 -0.13 0.01 18 6 0.03 -0.14 -0.09 -0.04 0.05 -0.01 0.03 0.06 -0.10 19 6 -0.01 -0.02 0.02 -0.01 0.07 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.00 0.02 0.01 -0.10 -0.01 -0.03 -0.08 -0.03 21 6 -0.13 -0.02 -0.09 -0.11 -0.20 -0.10 -0.04 0.03 -0.00 22 6 0.02 -0.00 -0.06 -0.06 0.10 0.00 0.09 0.01 -0.10 23 6 0.00 -0.04 0.01 -0.00 -0.02 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.21 -0.11 -0.04 0.07 0.01 0.03 0.08 -0.09 25 6 0.05 0.05 -0.00 0.18 0.03 0.12 0.09 0.02 0.02 26 6 0.03 -0.19 -0.08 -0.04 0.05 0.01 0.01 0.07 -0.05 27 6 0.07 -0.23 -0.11 -0.03 0.08 0.01 0.09 0.08 -0.09 28 6 0.03 -0.10 -0.03 -0.03 0.03 0.01 0.03 0.04 -0.01 29 6 0.07 -0.15 -0.06 -0.03 0.06 0.01 0.12 0.06 -0.05 30 6 0.04 -0.05 -0.01 -0.02 0.02 0.01 0.09 0.04 -0.01 31 6 0.02 0.15 0.09 -0.01 -0.04 -0.00 0.14 -0.01 0.06 32 1 -0.01 0.05 0.05 -0.01 -0.07 -0.09 0.04 0.01 0.15 33 1 -0.03 0.03 0.07 0.06 -0.08 -0.02 -0.11 -0.07 0.10 34 1 -0.05 0.05 0.04 0.07 -0.08 0.00 -0.16 -0.04 0.03 35 1 -0.12 0.01 -0.00 0.03 0.02 -0.08 -0.17 -0.13 0.05 36 1 -0.12 0.03 0.08 0.02 0.01 -0.12 -0.12 -0.17 0.24 37 1 -0.09 0.02 0.02 0.01 -0.02 -0.13 -0.02 -0.06 0.17 38 1 0.04 0.06 0.07 0.08 0.01 0.04 -0.06 -0.06 0.05 39 1 -0.02 0.06 0.04 0.01 -0.14 -0.03 0.01 -0.19 0.01 40 1 -0.00 -0.05 0.01 -0.01 0.14 0.06 -0.16 0.12 -0.02 41 1 -0.00 -0.00 0.02 0.01 -0.17 -0.02 0.01 -0.11 -0.05 42 1 -0.24 -0.07 -0.16 -0.28 -0.33 -0.23 -0.09 0.05 -0.02 43 1 0.03 0.04 -0.06 -0.08 0.17 0.02 0.13 -0.02 -0.14 44 1 0.12 0.07 0.02 0.29 0.12 0.20 0.16 0.03 0.03 45 1 0.02 -0.20 -0.09 -0.05 0.04 0.01 -0.03 0.07 -0.05 46 1 0.09 -0.27 -0.14 -0.03 0.10 0.01 0.11 0.10 -0.13 47 1 0.01 -0.05 0.00 -0.03 0.00 0.01 0.01 0.03 0.03 48 1 0.08 -0.13 -0.06 -0.02 0.06 0.01 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 97.1062 124.1361 138.8792 Red. masses -- 5.7720 4.2161 7.8546 Frc consts -- 0.0321 0.0383 0.0893 IR Inten -- 2.6384 3.2880 5.7346 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.02 -0.05 0.06 2 9 -0.03 -0.01 -0.02 0.09 -0.02 -0.07 0.11 -0.04 -0.02 3 9 -0.09 0.13 0.04 -0.01 -0.00 0.05 0.05 0.09 0.06 4 8 -0.06 0.03 -0.04 0.02 -0.07 -0.12 0.06 0.03 0.03 5 7 -0.10 -0.01 -0.05 -0.01 0.02 -0.07 -0.04 0.00 -0.01 6 7 0.06 0.07 0.07 -0.02 0.04 0.03 -0.09 0.10 0.06 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.02 0.01 -0.00 8 7 0.03 0.09 0.04 -0.03 -0.01 0.12 -0.00 0.04 0.00 9 7 -0.09 0.13 -0.13 -0.00 0.01 0.02 0.10 -0.00 0.39 10 6 -0.03 -0.02 -0.04 0.01 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 0.00 0.01 12 6 -0.10 -0.01 -0.04 0.04 0.04 -0.13 -0.02 0.01 0.01 13 6 -0.02 -0.11 -0.05 0.02 -0.00 -0.08 0.06 -0.04 -0.02 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.21 0.16 0.08 -0.04 15 6 0.03 0.07 0.04 -0.01 0.04 0.03 -0.05 0.02 0.08 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.08 -0.10 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.07 0.09 0.01 19 6 -0.05 0.04 0.00 0.04 -0.03 -0.02 0.07 0.01 0.02 20 6 -0.04 -0.15 -0.04 -0.04 0.02 -0.02 0.07 -0.10 -0.02 21 6 -0.08 0.01 -0.03 -0.03 -0.08 -0.01 -0.02 0.02 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.00 0.03 0.01 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.07 -0.05 0.07 -0.01 0.00 0.00 -0.11 0.05 -0.07 25 6 0.07 0.12 0.07 -0.01 0.14 0.13 0.00 0.03 0.00 26 6 0.09 -0.05 0.04 -0.00 -0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.01 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.00 -0.01 -0.00 -0.11 -0.05 -0.16 29 6 0.02 -0.07 0.03 -0.01 -0.01 -0.00 -0.14 -0.07 -0.16 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.13 -0.07 -0.17 31 6 -0.01 0.03 -0.04 -0.00 -0.00 0.00 -0.07 -0.04 0.00 32 1 0.05 -0.04 -0.09 -0.03 0.16 0.12 -0.04 -0.05 -0.07 33 1 -0.11 0.01 -0.00 0.04 0.07 -0.20 -0.03 0.03 0.04 34 1 -0.13 -0.03 -0.06 0.12 0.04 -0.10 -0.04 0.01 0.00 35 1 0.24 0.15 0.00 -0.12 -0.31 0.10 0.25 0.14 0.07 36 1 0.26 0.03 -0.15 -0.12 -0.22 0.28 0.22 0.09 -0.18 37 1 0.26 0.09 -0.07 -0.10 -0.12 0.35 0.14 0.06 -0.06 38 1 -0.08 0.03 -0.02 0.06 -0.07 -0.15 0.03 0.02 0.03 39 1 -0.02 -0.26 -0.08 -0.05 0.03 -0.08 0.08 -0.13 -0.04 40 1 -0.06 0.13 0.03 0.07 -0.05 -0.00 0.07 0.05 0.03 41 1 -0.04 -0.19 -0.05 -0.07 0.05 -0.00 0.06 -0.13 -0.02 42 1 -0.14 -0.03 -0.07 -0.04 -0.20 -0.06 -0.03 0.03 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.00 -0.02 44 1 0.15 0.18 0.13 -0.01 0.23 0.23 0.02 0.03 0.01 45 1 0.11 -0.04 0.05 -0.00 0.00 0.00 -0.08 0.03 -0.10 46 1 0.03 -0.08 0.08 -0.01 -0.00 0.00 -0.16 -0.00 -0.07 47 1 0.09 -0.04 -0.01 -0.00 -0.01 -0.00 -0.09 -0.05 -0.19 48 1 -0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.16 -0.09 -0.17 13 14 15 A A A Frequencies -- 147.4883 164.4263 190.0175 Red. masses -- 8.0256 6.4565 7.0857 Frc consts -- 0.1029 0.1028 0.1507 IR Inten -- 5.1916 3.0543 1.3017 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.02 0.05 0.05 0.11 -0.02 0.04 -0.00 2 9 -0.12 0.06 0.01 -0.09 0.06 0.00 -0.07 -0.19 0.02 3 9 -0.05 -0.12 -0.08 -0.05 -0.09 -0.04 -0.04 0.15 -0.06 4 8 -0.08 -0.07 -0.08 -0.06 -0.05 -0.07 -0.12 0.05 -0.07 5 7 0.14 -0.03 0.03 0.02 -0.00 -0.04 0.27 0.15 0.06 6 7 -0.04 0.25 0.09 0.04 -0.14 0.05 -0.01 0.04 0.00 7 7 0.08 -0.05 0.00 0.01 0.04 -0.02 0.11 0.14 0.01 8 7 0.02 -0.13 0.01 0.00 -0.03 0.03 -0.08 -0.12 -0.02 9 7 -0.02 0.21 0.05 0.13 -0.18 0.11 -0.00 -0.04 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.07 0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.09 0.02 12 6 0.11 -0.05 -0.04 0.03 0.00 -0.07 0.18 0.09 -0.03 13 6 -0.07 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.00 0.08 14 6 0.13 -0.00 0.01 0.20 0.06 -0.03 -0.05 0.07 0.03 15 6 -0.01 0.09 0.05 0.02 -0.01 0.09 -0.01 0.07 0.00 16 6 -0.09 0.04 0.00 -0.07 0.02 -0.01 -0.04 -0.08 0.03 17 6 -0.09 0.15 0.04 -0.08 0.10 0.02 0.03 -0.15 0.03 18 6 -0.02 0.21 0.07 0.07 -0.18 0.01 0.00 -0.03 -0.01 19 6 -0.08 -0.01 -0.03 -0.06 -0.00 -0.02 -0.05 -0.07 -0.02 20 6 -0.09 0.15 0.02 -0.09 0.12 0.02 0.05 -0.20 -0.03 21 6 0.11 -0.09 0.03 0.02 -0.04 -0.01 0.16 -0.00 0.04 22 6 0.00 0.09 0.05 0.09 -0.13 0.03 0.00 -0.06 -0.02 23 6 -0.08 0.01 -0.03 -0.07 0.01 -0.02 -0.01 -0.05 -0.03 24 6 -0.00 0.10 0.03 0.04 -0.11 -0.02 0.00 -0.04 -0.01 25 6 0.01 -0.11 -0.01 -0.01 0.03 0.02 -0.10 -0.03 -0.04 26 6 0.02 -0.01 -0.00 0.05 -0.00 -0.04 -0.00 -0.02 -0.00 27 6 0.02 -0.00 -0.00 -0.04 -0.04 -0.00 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.05 -0.00 0.14 -0.06 -0.01 0.02 0.01 29 6 0.05 -0.15 -0.05 -0.09 0.11 -0.02 -0.02 0.02 0.01 30 6 0.05 -0.18 -0.07 -0.06 0.17 -0.05 -0.02 0.03 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.07 -0.03 -0.02 0.01 0.01 32 1 0.01 -0.03 -0.02 -0.01 -0.05 -0.05 -0.01 0.11 0.03 33 1 0.13 -0.10 -0.12 0.04 0.00 -0.12 0.22 -0.03 -0.15 34 1 0.16 -0.05 -0.01 0.08 0.02 -0.04 0.24 0.13 0.02 35 1 0.18 0.01 0.07 0.35 0.08 0.12 -0.09 0.07 -0.00 36 1 0.17 -0.02 -0.07 0.28 0.11 -0.21 -0.06 0.04 0.08 37 1 0.13 0.01 0.05 0.12 0.03 -0.01 -0.02 0.08 0.03 38 1 -0.02 -0.06 -0.06 -0.03 -0.05 -0.08 -0.09 0.05 -0.06 39 1 -0.10 0.19 0.05 -0.10 0.14 0.02 0.06 -0.20 0.05 40 1 -0.07 -0.06 -0.05 -0.05 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.08 0.21 0.02 -0.09 0.17 0.02 0.11 -0.26 -0.06 42 1 0.15 -0.10 0.04 0.03 -0.09 -0.02 0.26 -0.03 0.07 43 1 0.02 0.02 0.03 0.10 -0.14 0.01 0.01 -0.11 -0.03 44 1 -0.06 -0.13 -0.03 -0.02 0.06 0.06 -0.28 -0.08 -0.08 45 1 0.01 0.04 0.01 0.11 -0.02 -0.05 0.00 -0.02 -0.00 46 1 0.02 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 0.00 47 1 0.05 -0.19 -0.07 0.02 0.20 -0.08 -0.01 0.04 0.00 48 1 0.05 -0.19 -0.07 -0.15 0.14 -0.01 -0.03 0.03 0.01 16 17 18 A A A Frequencies -- 204.6347 215.0920 229.0740 Red. masses -- 5.8989 4.2559 1.5322 Frc consts -- 0.1455 0.1160 0.0474 IR Inten -- 3.1453 3.7169 0.0382 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 -0.01 0.07 0.03 0.03 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.03 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.12 0.02 0.00 0.00 0.04 0.01 -0.02 4 8 -0.05 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.07 0.02 -0.16 0.01 -0.00 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 -0.00 0.06 -0.01 7 7 -0.07 0.14 -0.10 0.01 -0.00 0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.06 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.04 -0.01 -0.12 -0.03 -0.13 -0.02 -0.03 0.01 10 6 0.02 -0.05 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.01 12 6 0.05 0.08 -0.10 0.01 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.01 -0.05 0.15 0.01 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.17 0.02 0.04 0.06 -0.01 0.02 15 6 0.02 -0.12 -0.02 -0.06 0.05 0.06 0.00 0.06 -0.02 16 6 -0.02 -0.05 0.12 0.01 -0.00 -0.00 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.01 0.00 -0.00 0.02 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.01 -0.00 0.00 0.01 -0.02 0.01 20 6 0.10 0.05 0.07 0.01 0.01 -0.00 0.03 0.04 0.02 21 6 -0.04 -0.03 -0.07 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.10 0.01 0.05 -0.02 -0.11 -0.00 -0.04 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.02 0.05 0.00 -0.08 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.04 0.17 0.05 0.00 -0.01 0.00 0.01 0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 0.00 -0.12 -0.02 -0.02 -0.01 28 6 -0.00 -0.03 0.01 -0.10 -0.03 0.13 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.01 -0.05 0.00 0.00 0.01 0.15 -0.03 0.01 0.02 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.01 0.02 32 1 0.01 -0.11 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.04 0.17 -0.17 0.01 -0.00 -0.02 -0.00 0.01 -0.02 34 1 0.12 0.15 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.16 -0.02 0.02 0.44 -0.03 0.24 -0.36 0.23 -0.21 36 1 0.02 0.24 -0.24 0.27 0.16 -0.25 -0.02 -0.47 0.34 37 1 -0.22 -0.08 -0.15 -0.04 -0.03 0.12 0.58 0.18 -0.06 38 1 -0.03 -0.12 -0.10 0.03 -0.04 -0.01 -0.01 -0.00 -0.00 39 1 0.13 0.00 0.19 0.01 0.01 -0.00 0.03 0.02 0.05 40 1 -0.07 -0.04 -0.02 0.01 -0.01 0.00 -0.00 -0.03 -0.00 41 1 0.15 0.10 0.06 0.01 0.01 0.00 0.03 0.07 0.03 42 1 -0.03 -0.13 -0.11 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.03 0.20 0.03 0.12 -0.05 -0.17 -0.00 -0.09 -0.03 44 1 -0.03 0.27 0.15 -0.00 -0.01 0.01 0.03 0.02 0.02 45 1 -0.04 0.02 0.01 -0.26 -0.09 -0.04 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.07 0.02 -0.20 -0.02 -0.03 -0.00 47 1 -0.01 -0.05 0.01 -0.16 -0.05 0.22 -0.02 0.01 0.01 48 1 0.04 -0.03 -0.01 0.20 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 242.4626 243.9145 280.7936 Red. masses -- 2.8052 6.2334 7.0588 Frc consts -- 0.0972 0.2185 0.3279 IR Inten -- 0.4574 0.7043 0.5867 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.05 0.08 0.02 -0.01 0.02 0.12 0.03 -0.11 2 9 0.01 0.04 -0.05 0.06 -0.27 -0.06 -0.08 -0.00 0.00 3 9 -0.06 0.01 0.03 0.04 -0.19 -0.05 -0.05 -0.04 0.02 4 8 0.03 -0.00 0.03 0.00 -0.03 -0.01 0.03 0.11 0.02 5 7 0.04 0.04 -0.01 0.00 0.01 -0.02 0.04 0.07 0.05 6 7 -0.02 -0.11 0.02 -0.01 -0.02 0.01 0.15 -0.15 -0.12 7 7 0.01 0.06 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.02 8 7 -0.02 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.03 -0.03 9 7 -0.02 0.03 -0.02 -0.01 0.00 -0.01 -0.17 0.03 0.11 10 6 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.04 0.02 -0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.02 0.01 0.11 0.01 -0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.02 0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.01 0.02 -0.02 -0.01 14 6 -0.05 0.08 -0.08 0.01 0.01 -0.02 0.15 -0.15 0.09 15 6 -0.00 -0.11 0.05 -0.00 -0.02 0.02 0.13 -0.04 -0.10 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.03 -0.02 -0.00 -0.02 17 6 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.08 -0.05 -0.05 19 6 -0.00 -0.06 -0.03 -0.09 0.44 0.10 -0.02 0.02 -0.02 20 6 -0.05 -0.01 -0.02 0.01 -0.05 -0.01 -0.04 0.03 0.00 21 6 0.02 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.07 0.02 22 6 0.04 0.09 0.02 0.01 0.02 0.00 0.09 0.02 -0.05 23 6 -0.04 -0.03 -0.02 -0.03 0.15 0.03 -0.05 0.01 -0.01 24 6 -0.02 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.07 0.04 25 6 -0.03 0.03 -0.00 -0.01 0.02 0.01 -0.04 0.02 -0.03 26 6 -0.04 0.02 -0.01 -0.01 -0.00 -0.00 -0.05 0.09 0.10 27 6 0.01 0.03 -0.02 0.00 0.00 -0.01 -0.10 0.09 0.06 28 6 -0.01 -0.02 0.02 -0.01 -0.00 0.01 -0.06 -0.04 0.05 29 6 0.03 -0.00 0.00 0.01 0.00 0.00 -0.10 -0.03 0.01 30 6 0.02 -0.03 0.02 0.00 -0.00 0.01 -0.12 -0.17 0.01 31 6 0.02 -0.02 0.02 0.00 -0.00 0.01 -0.15 -0.16 0.02 32 1 -0.04 -0.07 -0.02 -0.00 -0.03 -0.01 0.13 0.05 0.01 33 1 0.02 -0.01 -0.03 -0.00 -0.00 0.00 -0.01 -0.02 0.10 34 1 0.02 0.06 0.01 -0.02 0.01 -0.02 -0.07 0.01 -0.00 35 1 -0.43 0.38 -0.25 -0.20 0.16 -0.12 0.22 -0.29 0.08 36 1 -0.13 -0.23 0.22 -0.03 -0.18 0.14 0.19 -0.22 0.04 37 1 0.39 0.19 -0.29 0.25 0.09 -0.10 0.12 -0.10 0.28 38 1 0.02 -0.01 0.01 -0.00 -0.03 -0.02 -0.04 0.10 0.05 39 1 -0.06 0.01 -0.06 0.02 -0.12 -0.03 -0.04 0.01 -0.01 40 1 0.02 -0.07 -0.02 -0.11 0.50 0.11 -0.01 0.03 0.00 41 1 -0.06 0.02 -0.01 0.06 -0.29 -0.06 -0.03 0.05 0.00 42 1 0.04 -0.00 0.00 0.01 -0.02 -0.01 0.02 0.10 0.04 43 1 0.06 0.19 0.01 0.02 0.03 -0.00 0.07 0.12 -0.02 44 1 -0.07 0.02 -0.00 -0.02 0.03 0.02 -0.08 -0.02 -0.06 45 1 -0.06 0.01 -0.01 -0.02 -0.00 -0.00 -0.09 0.14 0.12 46 1 0.02 0.05 -0.05 0.01 0.01 -0.02 -0.14 0.12 0.14 47 1 -0.03 -0.04 0.04 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 48 1 0.07 -0.01 -0.00 0.02 0.00 0.00 -0.07 -0.03 0.01 22 23 24 A A A Frequencies -- 288.2545 291.3129 304.7271 Red. masses -- 5.9704 5.1420 8.5607 Frc consts -- 0.2923 0.2571 0.4684 IR Inten -- 0.7134 0.0487 4.5791 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 -0.02 -0.02 -0.06 -0.11 -0.06 -0.03 0.06 -0.07 2 9 -0.01 0.00 0.00 -0.04 0.00 -0.00 -0.22 -0.05 0.01 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 0.02 -0.10 -0.04 0.15 4 8 -0.05 0.05 -0.06 0.07 0.02 0.07 0.42 -0.10 0.24 5 7 -0.04 -0.07 -0.03 0.06 0.10 0.04 0.05 -0.02 -0.16 6 7 0.07 0.14 0.02 -0.01 0.00 -0.01 0.01 0.13 -0.02 7 7 -0.01 -0.06 -0.01 0.01 0.10 0.02 -0.01 0.07 -0.13 8 7 0.04 -0.01 0.01 -0.06 0.03 -0.02 0.02 -0.06 0.08 9 7 -0.10 -0.14 0.04 0.06 -0.08 -0.05 -0.02 -0.01 0.02 10 6 0.02 0.02 -0.03 0.01 -0.01 0.02 0.08 -0.02 0.07 11 6 0.05 0.05 -0.02 0.02 -0.06 -0.02 0.00 -0.00 0.05 12 6 0.01 -0.02 -0.02 -0.01 0.03 0.04 0.01 0.01 0.00 13 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.04 0.02 -0.01 14 6 -0.18 0.08 -0.06 0.17 -0.15 0.06 -0.04 0.11 -0.04 15 6 0.09 0.03 -0.02 0.00 -0.06 -0.03 0.01 0.09 -0.03 16 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 17 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.05 0.12 0.03 -0.04 0.09 0.03 0.01 0.01 -0.01 19 6 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.06 20 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.01 -0.05 -0.01 0.02 0.08 0.02 0.08 -0.12 -0.06 22 6 0.09 0.19 0.04 -0.11 0.23 0.06 0.00 -0.09 -0.04 23 6 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.08 0.01 0.01 -0.07 -0.02 0.01 -0.01 0.01 25 6 0.04 -0.03 0.01 -0.06 0.04 -0.02 -0.03 0.06 0.04 26 6 0.03 -0.16 0.01 0.04 -0.13 -0.06 0.01 -0.01 0.02 27 6 -0.04 -0.16 -0.01 0.04 -0.13 -0.04 -0.01 -0.01 0.02 28 6 -0.03 -0.00 0.04 0.02 0.02 -0.02 0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 30 6 -0.14 0.11 0.08 0.00 0.15 0.03 -0.02 0.00 0.00 31 6 -0.16 0.09 0.08 0.01 0.14 0.02 -0.03 0.00 -0.00 32 1 0.08 0.08 0.02 0.01 -0.06 -0.02 0.05 -0.05 0.06 33 1 -0.00 0.02 -0.02 -0.01 -0.03 0.08 0.00 -0.02 0.11 34 1 0.02 -0.06 -0.03 -0.07 0.06 0.02 -0.12 0.11 -0.01 35 1 -0.15 -0.03 -0.09 0.19 -0.16 0.07 -0.03 0.17 0.00 36 1 -0.25 0.33 0.00 0.23 -0.34 0.01 -0.06 0.21 -0.05 37 1 -0.39 -0.04 -0.15 0.28 -0.06 0.21 -0.09 0.05 -0.16 38 1 -0.05 0.05 -0.02 0.04 0.01 0.05 0.34 -0.14 0.01 39 1 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.04 -0.00 -0.04 40 1 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.03 41 1 -0.00 0.00 -0.00 -0.02 0.03 0.00 -0.00 -0.03 -0.04 42 1 -0.03 -0.05 -0.02 0.04 0.09 0.03 0.14 -0.24 -0.08 43 1 0.10 0.22 0.03 -0.16 0.33 0.11 0.01 -0.21 -0.05 44 1 0.08 -0.01 0.03 -0.12 0.01 -0.05 -0.08 0.14 0.12 45 1 0.03 -0.25 -0.02 0.06 -0.23 -0.09 0.02 0.00 0.02 46 1 -0.06 -0.25 0.03 0.05 -0.19 -0.07 -0.02 -0.02 0.04 47 1 0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 48 1 -0.08 -0.04 0.01 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 324.1402 344.7386 363.0448 Red. masses -- 7.7899 7.2437 4.4485 Frc consts -- 0.4822 0.5072 0.3454 IR Inten -- 2.1661 8.9407 3.2127 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.10 -0.00 0.00 -0.01 -0.01 -0.04 -0.03 2 9 -0.25 -0.08 0.09 0.23 0.08 -0.05 0.04 -0.04 -0.03 3 9 0.02 -0.02 0.15 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.02 0.40 -0.07 -0.05 0.25 0.23 0.09 0.00 0.01 5 7 -0.03 -0.11 -0.11 0.08 -0.05 -0.19 -0.11 -0.09 -0.01 6 7 -0.04 -0.08 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.07 -0.08 0.00 0.06 -0.17 -0.04 -0.11 0.01 8 7 0.08 -0.05 0.03 0.05 -0.09 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.12 -0.06 -0.03 0.09 0.04 0.08 0.02 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.01 -0.05 -0.04 -0.07 -0.05 0.04 0.16 0.09 -0.02 13 6 0.06 0.05 0.01 -0.05 -0.06 0.01 -0.03 0.20 0.06 14 6 -0.00 -0.08 0.05 0.01 -0.05 0.04 0.07 0.04 0.08 15 6 -0.04 -0.05 0.06 0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.05 -0.03 0.02 -0.06 0.10 0.06 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.09 -0.02 0.10 -0.04 -0.05 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.00 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.11 -0.05 0.12 -0.16 -0.09 -0.08 -0.04 -0.02 22 6 -0.02 0.02 0.04 -0.00 -0.00 -0.00 -0.03 0.07 0.01 23 6 0.04 0.00 -0.02 -0.07 -0.01 0.06 -0.07 -0.11 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.02 0.05 0.02 0.08 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.03 -0.06 0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.03 -0.04 0.02 -0.02 0.09 0.04 33 1 -0.02 -0.01 0.11 -0.05 -0.17 0.13 0.15 0.30 -0.30 34 1 -0.11 -0.11 -0.12 -0.23 0.15 0.04 0.45 0.06 0.10 35 1 -0.02 -0.21 -0.03 0.08 -0.11 0.06 0.07 0.07 0.09 36 1 -0.01 -0.16 0.10 0.02 -0.01 -0.02 0.10 -0.07 0.04 37 1 0.01 -0.03 0.20 -0.07 -0.06 0.09 0.15 0.09 0.13 38 1 -0.14 0.40 0.11 -0.25 0.22 0.25 0.12 0.00 -0.03 39 1 0.04 0.05 0.03 -0.07 -0.01 0.01 -0.10 0.13 0.03 40 1 0.06 0.03 -0.05 -0.07 -0.00 0.12 0.00 -0.08 0.05 41 1 0.07 -0.03 -0.05 -0.10 0.02 0.11 0.01 -0.29 -0.01 42 1 0.03 -0.16 -0.07 0.20 -0.29 -0.11 -0.13 -0.02 -0.03 43 1 -0.01 0.07 0.03 -0.00 -0.01 -0.00 -0.05 0.14 0.03 44 1 0.06 0.03 0.06 -0.10 0.13 0.11 0.17 -0.00 0.04 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 391.3305 406.2773 417.0692 Red. masses -- 6.3886 4.9873 2.8368 Frc consts -- 0.5764 0.4850 0.2907 IR Inten -- 0.7909 5.6892 0.6638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.05 0.00 -0.01 -0.00 2 9 -0.01 -0.00 0.06 -0.01 0.01 -0.00 -0.00 -0.00 0.03 3 9 -0.06 0.00 -0.21 -0.02 -0.08 -0.05 0.02 0.03 -0.04 4 8 0.24 0.07 -0.06 0.04 0.02 -0.02 0.04 -0.04 -0.06 5 7 -0.02 0.04 0.09 -0.02 -0.02 0.02 0.02 0.01 -0.00 6 7 -0.00 0.09 0.08 0.05 -0.09 -0.02 0.00 -0.03 -0.01 7 7 -0.00 0.01 0.08 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.04 0.06 -0.04 0.02 -0.02 -0.00 -0.01 -0.02 0.01 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.12 0.04 0.03 -0.00 0.00 0.02 -0.05 11 6 0.08 -0.04 -0.15 0.03 0.15 0.12 -0.01 0.04 0.00 12 6 0.06 0.01 -0.05 0.06 0.04 -0.04 -0.10 -0.05 -0.00 13 6 0.06 -0.08 -0.00 0.06 -0.20 -0.04 -0.01 0.03 -0.01 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.14 0.00 0.04 0.02 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.01 0.02 0.00 16 6 0.02 -0.04 0.03 0.02 -0.09 -0.03 0.01 0.02 0.02 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.03 -0.02 0.04 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.02 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.01 -0.01 0.04 20 6 -0.09 0.02 0.15 -0.05 0.17 0.06 -0.01 -0.04 0.02 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.04 -0.12 0.02 -0.06 0.07 0.04 -0.00 0.02 0.00 23 6 -0.12 -0.00 0.10 -0.06 0.12 0.04 0.01 -0.03 0.03 24 6 -0.03 0.03 -0.04 -0.02 -0.00 -0.04 0.00 -0.00 0.00 25 6 -0.01 -0.00 -0.02 0.03 -0.03 0.01 -0.01 -0.01 0.00 26 6 -0.05 -0.00 -0.04 -0.04 -0.00 -0.04 0.03 -0.15 -0.05 27 6 -0.00 0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.17 0.06 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.16 0.06 29 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.03 -0.15 -0.05 30 6 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 0.00 -0.18 0.03 0.22 0.16 -0.02 0.06 0.00 33 1 0.04 0.08 -0.06 0.06 0.10 -0.19 -0.11 -0.14 0.27 34 1 0.12 -0.10 -0.06 0.21 0.02 0.02 -0.33 -0.11 -0.13 35 1 -0.12 -0.29 -0.26 -0.00 0.26 0.18 -0.00 0.04 0.02 36 1 -0.14 -0.10 0.00 -0.01 0.27 0.13 0.01 0.01 0.02 37 1 -0.13 -0.16 -0.09 -0.02 0.19 0.08 0.02 0.05 0.03 38 1 0.21 0.07 -0.02 -0.01 0.01 -0.05 0.11 -0.03 -0.07 39 1 -0.11 -0.10 -0.02 0.03 -0.30 -0.07 -0.04 0.06 -0.00 40 1 0.04 -0.01 0.18 0.02 0.01 0.03 0.03 -0.00 0.05 41 1 -0.12 0.06 0.17 -0.07 0.29 0.09 -0.03 -0.07 0.03 42 1 -0.08 0.17 0.06 -0.02 -0.01 0.01 0.04 -0.02 0.01 43 1 0.05 -0.22 0.00 -0.12 0.15 0.09 -0.01 0.08 0.02 44 1 0.01 -0.05 -0.07 0.06 -0.04 0.00 -0.04 -0.01 0.00 45 1 -0.08 -0.01 -0.04 -0.06 -0.03 -0.05 0.06 -0.35 -0.13 46 1 0.02 -0.00 -0.10 0.00 0.07 -0.05 -0.06 0.34 0.12 47 1 -0.05 -0.05 0.02 -0.05 0.03 0.04 -0.06 0.35 0.12 48 1 0.06 0.00 -0.02 0.04 -0.00 -0.02 0.06 -0.34 -0.12 31 32 33 A A A Frequencies -- 418.4076 448.0037 475.4563 Red. masses -- 2.7752 5.9222 5.4606 Frc consts -- 0.2862 0.7003 0.7273 IR Inten -- 1.1974 0.0781 0.9025 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.09 0.01 -0.03 0.02 0.04 0.00 2 9 0.00 0.00 -0.04 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 -0.02 -0.04 0.06 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.06 0.05 0.09 -0.08 -0.07 0.00 0.01 0.01 -0.02 5 7 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.03 0.11 -0.03 -0.12 -0.07 7 7 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 9 7 0.00 -0.00 -0.00 -0.05 -0.03 -0.04 0.04 -0.12 -0.03 10 6 -0.01 -0.04 0.08 0.01 -0.02 0.06 0.00 0.02 -0.02 11 6 0.01 -0.07 -0.02 0.13 0.01 0.00 -0.04 0.02 0.03 12 6 0.14 0.06 0.00 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.00 -0.04 0.01 -0.01 0.03 0.03 0.00 0.02 -0.01 14 6 -0.01 -0.07 -0.05 -0.02 0.00 0.01 0.02 0.04 0.04 15 6 0.00 -0.02 -0.01 0.14 0.01 -0.02 -0.02 -0.06 -0.01 16 6 -0.02 -0.02 -0.02 -0.02 0.01 -0.01 0.01 0.02 0.00 17 6 0.03 -0.04 -0.00 -0.01 0.10 0.03 0.00 -0.04 -0.02 18 6 -0.00 0.01 0.01 0.12 -0.01 0.18 -0.04 0.06 -0.03 19 6 -0.01 0.01 -0.05 -0.02 0.02 -0.03 0.01 -0.02 0.01 20 6 0.01 0.05 -0.04 0.03 -0.06 -0.04 -0.01 0.02 0.02 21 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.06 -0.01 0.02 -0.11 0.17 0.02 -0.12 -0.08 23 6 -0.01 0.04 -0.04 0.01 -0.05 -0.05 -0.00 0.02 0.02 24 6 -0.00 0.01 0.01 -0.05 0.13 -0.12 -0.04 0.29 0.14 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.02 -0.11 -0.04 -0.11 0.02 -0.12 0.02 0.03 0.04 27 6 -0.02 0.10 0.04 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 -0.02 0.10 0.04 -0.07 -0.06 -0.02 0.05 -0.18 -0.06 29 6 0.02 -0.11 -0.04 0.06 -0.01 -0.11 0.02 -0.20 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.02 0.04 -0.01 0.08 0.02 31 6 -0.00 0.01 0.00 0.03 0.04 0.17 -0.07 0.32 0.07 32 1 0.03 -0.11 -0.02 0.21 -0.02 0.05 -0.07 0.04 0.03 33 1 0.16 0.19 -0.38 -0.04 -0.04 0.17 -0.01 -0.01 0.03 34 1 0.47 0.16 0.19 -0.15 0.01 0.01 -0.04 -0.02 -0.03 35 1 0.00 -0.09 -0.05 -0.05 -0.07 -0.07 0.04 0.10 0.09 36 1 -0.01 -0.04 -0.04 -0.07 0.10 0.10 0.05 -0.01 -0.01 37 1 -0.04 -0.09 -0.05 -0.08 -0.03 -0.02 0.07 0.06 0.04 38 1 -0.16 0.04 0.11 -0.06 -0.07 -0.03 0.01 0.01 -0.02 39 1 0.05 -0.07 0.01 -0.02 0.19 0.06 0.01 -0.09 -0.04 40 1 -0.04 0.00 -0.08 -0.05 0.08 -0.03 0.04 -0.07 0.01 41 1 0.05 0.08 -0.05 0.07 -0.08 -0.06 -0.03 0.01 0.02 42 1 -0.05 0.04 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.02 -0.11 -0.17 0.28 0.06 -0.11 -0.11 44 1 0.05 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.00 0.00 45 1 0.04 -0.24 -0.09 -0.23 -0.06 -0.15 0.08 -0.15 -0.02 46 1 -0.04 0.21 0.08 0.03 0.03 -0.27 0.02 -0.15 0.01 47 1 -0.03 0.21 0.07 -0.10 -0.16 0.02 0.10 -0.43 -0.17 48 1 0.04 -0.25 -0.09 0.19 -0.06 -0.12 0.04 -0.47 -0.14 34 35 36 A A A Frequencies -- 489.0086 523.6522 534.2406 Red. masses -- 3.1287 6.4811 5.6289 Frc consts -- 0.4408 1.0471 0.9466 IR Inten -- 6.5673 3.7294 22.8553 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.01 0.20 0.04 -0.04 0.17 3 9 0.00 -0.02 0.00 -0.22 -0.05 0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.06 0.12 0.04 0.12 5 7 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.05 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 0.00 0.02 0.00 -0.00 -0.05 -0.02 0.01 10 6 -0.01 0.03 0.01 0.06 0.03 -0.03 -0.18 -0.03 -0.09 11 6 -0.01 0.00 -0.04 0.02 0.03 -0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 -0.03 -0.01 0.01 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.01 -0.04 0.13 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 0.02 -0.05 0.17 -0.04 -0.01 0.14 17 6 0.04 -0.19 -0.04 -0.03 -0.04 0.15 -0.13 -0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 0.00 -0.03 0.06 -0.03 0.05 19 6 0.03 -0.15 -0.04 0.02 0.06 -0.21 -0.00 -0.02 0.03 20 6 -0.02 0.10 0.02 -0.00 0.05 -0.21 -0.09 0.02 -0.17 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 0.00 0.03 -0.01 0.01 -0.03 0.03 0.02 0.06 23 6 -0.02 0.11 0.02 -0.09 0.04 -0.26 0.11 0.03 -0.02 24 6 0.00 -0.01 -0.02 -0.01 -0.00 0.02 0.03 0.03 -0.03 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.03 -0.04 28 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.05 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 31 6 0.00 -0.02 0.01 0.00 0.02 -0.02 -0.02 0.00 0.07 32 1 -0.00 -0.01 -0.04 -0.00 0.06 -0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 -0.05 -0.02 0.21 0.04 -0.07 -0.57 34 1 -0.13 -0.01 -0.01 -0.19 -0.07 -0.09 0.32 0.03 0.02 35 1 0.01 -0.07 -0.04 -0.01 -0.04 -0.03 0.03 -0.01 0.02 36 1 0.01 -0.07 -0.02 -0.01 -0.00 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.01 0.03 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.13 0.17 0.03 -0.01 0.08 0.03 0.08 39 1 0.13 -0.58 -0.12 0.09 -0.03 0.26 -0.03 -0.01 -0.05 40 1 0.11 -0.56 -0.13 -0.18 0.07 -0.37 -0.17 -0.05 -0.13 41 1 0.01 0.01 -0.00 0.30 0.14 -0.31 -0.23 -0.03 -0.13 42 1 -0.00 -0.04 -0.02 0.01 -0.01 0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 0.02 0.02 -0.05 -0.03 0.07 0.12 44 1 0.01 0.02 0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.02 45 1 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.02 -0.02 46 1 -0.00 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.04 47 1 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.04 -0.01 -0.04 48 1 0.02 0.03 -0.00 -0.02 -0.02 0.01 0.07 0.00 -0.05 37 38 39 A A A Frequencies -- 544.0704 574.9989 579.6182 Red. masses -- 8.7714 6.9576 4.2257 Frc consts -- 1.5298 1.3553 0.8364 IR Inten -- 11.0827 1.9469 12.3921 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 -0.01 0.02 0.00 -0.03 0.02 2 9 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.04 3 9 0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.02 4 8 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.05 -0.00 0.02 -0.04 0.02 -0.03 0.00 0.02 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.11 -0.15 -0.08 0.00 -0.13 0.04 -0.11 -0.02 10 6 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 11 6 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.03 -0.06 12 6 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.01 0.01 13 6 -0.03 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.02 14 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.03 -0.04 15 6 0.02 0.03 -0.02 -0.02 0.01 -0.00 -0.02 0.12 0.01 16 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.04 -0.02 -0.01 17 6 -0.02 0.00 -0.02 0.02 -0.00 0.02 0.03 0.00 0.03 18 6 -0.08 -0.05 0.11 -0.01 -0.01 -0.04 0.02 -0.09 -0.02 19 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.04 -0.00 0.01 20 6 -0.01 0.00 -0.02 0.02 0.00 0.02 0.03 0.00 0.02 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.12 -0.02 0.03 -0.04 -0.02 0.08 0.02 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.08 -0.06 0.10 0.01 -0.15 -0.07 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.25 -0.05 0.00 0.06 -0.00 0.10 -0.03 0.08 0.01 27 6 -0.17 -0.08 0.14 0.06 0.01 0.10 -0.03 0.10 0.02 28 6 -0.25 -0.03 -0.04 -0.11 0.03 -0.19 0.02 -0.05 0.01 29 6 -0.13 -0.07 0.14 -0.08 0.05 -0.22 0.02 -0.06 0.02 30 6 0.07 0.03 -0.05 -0.07 -0.02 -0.17 0.05 -0.23 -0.06 31 6 0.30 0.06 -0.05 0.23 -0.05 0.51 -0.08 0.32 0.04 32 1 0.03 -0.00 0.01 -0.03 0.00 -0.01 0.04 0.01 -0.06 33 1 0.00 -0.01 -0.08 -0.00 0.01 0.04 -0.00 0.01 0.01 34 1 0.05 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.12 -0.10 36 1 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.02 0.02 37 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.05 -0.02 0.03 38 1 -0.01 -0.00 0.00 0.04 0.01 0.01 -0.04 -0.04 -0.06 39 1 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.04 0.00 0.04 40 1 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.06 0.01 -0.00 41 1 -0.04 -0.01 -0.01 0.04 0.01 0.01 0.06 0.01 0.01 42 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.04 0.01 0.14 0.02 0.03 -0.07 -0.02 0.13 0.02 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.16 -0.04 0.01 0.25 0.13 0.15 -0.12 0.45 0.15 46 1 -0.12 -0.06 0.08 -0.06 0.02 0.28 -0.07 0.46 0.12 47 1 -0.36 -0.11 0.13 -0.01 0.19 -0.32 -0.06 0.25 0.16 48 1 -0.34 -0.10 0.13 -0.27 0.09 -0.21 -0.01 0.25 0.13 40 41 42 A A A Frequencies -- 593.2775 602.6064 624.1404 Red. masses -- 4.3110 1.8253 5.4026 Frc consts -- 0.8940 0.3905 1.2400 IR Inten -- 0.5171 74.3984 3.4259 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.05 0.01 0.03 -0.06 -0.05 -0.03 0.08 2 9 -0.03 -0.04 0.14 0.01 -0.00 -0.02 0.02 -0.06 -0.03 3 9 -0.03 0.02 -0.09 -0.01 -0.00 0.01 -0.00 0.05 0.02 4 8 -0.07 0.01 0.01 -0.01 0.04 -0.04 0.02 0.05 0.02 5 7 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 -0.01 0.05 0.03 -0.01 0.02 0.05 0.03 0.04 -0.11 7 7 -0.01 0.00 -0.01 0.01 0.02 0.02 0.03 0.04 0.04 8 7 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.03 9 7 -0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.03 0.01 -0.01 10 6 0.04 -0.03 0.03 0.00 -0.02 -0.03 0.02 -0.11 -0.04 11 6 -0.00 -0.10 0.10 -0.05 -0.06 0.07 0.15 -0.03 0.07 12 6 0.03 0.00 0.05 -0.01 -0.03 -0.07 -0.02 -0.10 -0.11 13 6 0.08 0.04 -0.08 -0.01 0.00 0.01 0.00 -0.08 -0.01 14 6 0.01 0.02 0.04 -0.00 0.02 0.04 0.00 0.05 0.05 15 6 0.03 -0.15 0.01 -0.00 -0.12 0.01 0.11 0.01 -0.02 16 6 0.19 0.07 0.02 -0.04 0.04 0.01 -0.09 0.32 0.08 17 6 -0.12 0.01 -0.09 0.03 -0.01 0.01 0.01 -0.02 0.01 18 6 -0.01 0.04 0.02 -0.00 0.03 0.04 -0.01 0.02 -0.06 19 6 0.20 0.04 -0.04 -0.03 -0.02 0.00 -0.03 0.00 0.01 20 6 -0.14 -0.02 -0.06 0.03 0.00 0.02 -0.00 0.07 0.02 21 6 -0.01 -0.00 -0.02 0.01 0.02 0.02 0.02 0.05 0.02 22 6 0.00 -0.02 0.01 0.02 -0.02 0.03 -0.04 0.00 -0.08 23 6 -0.03 -0.03 0.01 -0.00 0.00 -0.00 0.07 -0.30 -0.07 24 6 0.02 -0.07 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 0.00 0.02 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.02 0.04 27 6 -0.00 0.02 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 28 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.05 -0.01 0.00 29 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 0.02 -0.09 -0.03 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 31 6 -0.02 0.08 0.03 -0.02 0.03 0.02 0.02 0.01 -0.03 32 1 -0.01 -0.07 0.11 -0.07 -0.02 0.07 0.18 -0.01 0.11 33 1 0.03 0.01 0.05 -0.01 -0.02 -0.06 -0.01 -0.09 -0.23 34 1 0.02 0.03 0.07 0.00 -0.06 -0.07 0.09 -0.09 -0.06 35 1 0.00 0.18 0.12 0.02 0.16 0.13 -0.06 0.08 0.01 36 1 0.02 0.08 -0.02 0.04 0.03 -0.05 -0.07 0.24 0.16 37 1 0.04 -0.01 -0.12 0.05 0.01 -0.07 -0.08 -0.04 -0.12 38 1 -0.45 -0.07 -0.15 0.70 0.22 0.49 -0.28 -0.00 -0.01 39 1 -0.21 -0.01 -0.18 0.07 0.01 0.06 0.00 0.05 0.02 40 1 0.32 0.03 0.07 -0.03 -0.08 -0.02 -0.05 0.00 -0.01 41 1 -0.21 -0.03 -0.03 0.04 0.02 0.01 -0.08 0.48 0.10 42 1 -0.03 -0.01 -0.03 0.04 0.05 0.04 0.06 0.13 0.07 43 1 0.00 -0.17 0.00 -0.00 -0.14 0.04 0.03 0.01 -0.14 44 1 0.01 0.02 0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 45 1 -0.03 0.18 0.06 -0.01 0.09 0.02 -0.02 -0.01 0.04 46 1 -0.03 0.17 0.05 -0.01 0.08 0.01 0.00 -0.00 0.03 47 1 -0.02 0.18 0.06 0.00 0.10 0.03 -0.06 -0.00 0.01 48 1 -0.01 0.16 0.06 0.01 0.09 0.03 -0.05 0.00 0.00 43 44 45 A A A Frequencies -- 630.3768 638.2035 650.6838 Red. masses -- 2.0716 5.0543 3.2462 Frc consts -- 0.4850 1.2129 0.8098 IR Inten -- 60.0994 12.4085 12.6774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.07 0.05 -0.00 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.04 -0.02 -0.03 0.01 -0.01 0.02 -0.00 3 9 0.00 -0.00 -0.03 -0.11 0.01 -0.03 -0.05 -0.03 -0.01 4 8 -0.08 -0.03 0.01 -0.05 -0.01 0.02 0.01 0.05 0.03 5 7 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.05 -0.05 -0.03 6 7 0.04 0.01 -0.07 -0.04 -0.06 0.10 -0.00 -0.00 -0.01 7 7 0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.06 8 7 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.04 9 7 0.02 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.04 -0.02 -0.03 0.01 -0.00 -0.10 -0.04 11 6 0.08 -0.00 -0.01 -0.11 -0.03 -0.03 0.03 -0.07 0.06 12 6 0.01 0.02 0.03 -0.00 -0.01 0.00 -0.04 -0.11 -0.12 13 6 0.01 0.02 -0.03 0.11 -0.02 -0.01 0.04 0.01 0.02 14 6 0.00 -0.02 -0.02 -0.02 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.05 0.10 -0.02 -0.16 0.24 0.10 -0.00 0.09 0.04 16 6 0.06 0.01 -0.01 0.09 0.12 -0.01 0.03 0.01 -0.01 17 6 -0.04 -0.00 -0.05 0.06 -0.06 0.02 0.03 0.11 0.06 18 6 0.01 -0.04 -0.04 0.03 -0.16 0.01 0.01 -0.05 -0.02 19 6 0.06 -0.00 -0.01 0.10 0.07 -0.03 0.05 -0.06 -0.04 20 6 -0.05 -0.02 -0.03 0.02 0.06 0.09 0.07 -0.10 0.03 21 6 0.01 -0.00 0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.03 0.02 -0.04 0.03 0.04 0.07 -0.01 0.01 -0.01 23 6 -0.02 0.05 0.03 -0.02 -0.20 -0.04 -0.07 0.20 0.04 24 6 -0.01 0.01 0.01 -0.00 0.05 -0.00 -0.00 0.01 0.00 25 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 26 6 -0.03 0.00 0.02 0.04 0.06 -0.03 -0.00 0.01 0.01 27 6 -0.00 0.00 0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 28 6 -0.03 -0.02 -0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.01 -0.01 0.00 0.01 -0.03 -0.00 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.00 0.06 0.03 -0.00 0.02 0.01 31 6 0.01 0.00 -0.02 -0.01 -0.04 0.03 0.00 -0.00 -0.00 32 1 0.14 -0.05 0.02 -0.14 -0.06 -0.06 0.04 -0.05 0.08 33 1 0.01 0.06 0.02 0.00 0.01 -0.06 -0.03 -0.09 -0.26 34 1 0.03 0.06 0.06 0.05 0.03 0.04 0.08 -0.11 -0.08 35 1 -0.02 -0.09 -0.08 -0.00 -0.03 -0.04 -0.04 0.11 0.04 36 1 -0.04 0.05 0.06 0.00 -0.09 -0.11 -0.04 0.14 0.04 37 1 -0.06 -0.05 -0.03 -0.01 -0.04 -0.04 -0.04 -0.05 -0.15 38 1 0.72 0.15 0.49 0.15 0.04 0.17 -0.40 -0.03 -0.08 39 1 -0.04 0.01 -0.05 0.00 0.03 0.00 0.03 -0.01 0.02 40 1 0.12 -0.07 0.02 0.22 0.20 0.12 0.16 -0.30 -0.04 41 1 -0.09 -0.10 -0.02 0.03 0.38 0.13 0.20 -0.44 -0.07 42 1 0.04 -0.00 0.01 0.04 0.03 0.03 0.15 0.19 0.14 43 1 0.00 0.14 -0.06 -0.11 0.35 0.20 -0.04 0.14 0.02 44 1 -0.03 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.02 -0.04 45 1 -0.02 -0.04 0.01 0.05 -0.08 -0.09 0.00 -0.03 -0.01 46 1 0.00 -0.03 0.00 0.00 -0.08 -0.06 0.01 -0.02 -0.01 47 1 -0.03 -0.07 -0.01 0.10 -0.18 -0.08 0.01 -0.06 -0.02 48 1 -0.02 -0.06 -0.02 0.07 -0.17 -0.05 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 667.2210 675.7153 699.4096 Red. masses -- 7.3798 3.7170 3.6053 Frc consts -- 1.9357 0.9999 1.0391 IR Inten -- 0.3335 14.3049 18.7780 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.03 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.01 -0.01 4 8 -0.00 -0.00 0.00 0.01 0.04 -0.02 -0.02 -0.03 0.06 5 7 0.01 0.01 0.00 0.19 0.11 0.15 -0.02 -0.00 -0.01 6 7 0.01 -0.03 0.07 -0.01 0.02 0.00 0.04 -0.09 -0.04 7 7 -0.00 -0.00 -0.00 -0.13 -0.05 -0.06 0.11 0.07 0.08 8 7 0.00 0.00 0.00 0.09 0.13 0.07 0.14 0.09 0.10 9 7 0.01 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.00 0.01 -0.07 -0.04 -0.08 0.01 -0.00 11 6 -0.03 -0.00 -0.01 0.03 -0.07 0.05 -0.04 0.06 -0.05 12 6 -0.00 0.00 0.00 0.06 -0.11 -0.02 -0.07 0.01 -0.07 13 6 0.01 0.01 0.00 0.00 -0.03 -0.00 0.03 0.01 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.01 15 6 -0.03 0.02 0.04 0.00 0.05 0.04 -0.01 0.03 -0.05 16 6 0.01 -0.01 -0.01 -0.02 0.04 0.01 0.05 0.01 -0.01 17 6 0.01 -0.01 0.00 0.00 0.03 0.01 0.05 0.01 0.01 18 6 0.00 -0.01 0.03 0.01 -0.07 -0.02 -0.02 0.16 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.06 0.02 -0.01 20 6 0.01 0.01 0.01 0.02 -0.03 -0.00 0.05 0.00 0.05 21 6 -0.01 -0.00 -0.00 -0.16 -0.07 -0.12 -0.06 -0.06 -0.03 22 6 0.01 -0.01 0.06 -0.01 0.01 -0.00 0.01 -0.03 -0.00 23 6 -0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.03 -0.01 0.00 24 6 0.04 -0.02 0.07 -0.00 0.00 0.00 -0.00 0.02 0.01 25 6 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.12 -0.12 -0.09 26 6 -0.16 -0.13 0.28 -0.00 0.02 0.01 0.01 -0.05 -0.02 27 6 0.36 0.05 0.05 -0.01 0.01 0.00 0.00 -0.05 -0.02 28 6 -0.31 -0.05 -0.02 0.00 -0.01 -0.00 -0.01 0.03 0.01 29 6 0.19 0.12 -0.25 -0.00 -0.01 -0.00 -0.01 0.03 0.02 30 6 -0.04 0.02 -0.07 -0.00 0.02 0.01 0.01 -0.05 -0.02 31 6 -0.13 0.06 -0.22 0.00 -0.00 0.00 0.00 0.01 0.00 32 1 -0.05 -0.01 -0.02 0.03 -0.04 0.07 -0.01 0.02 -0.04 33 1 0.00 -0.01 -0.00 0.08 -0.25 -0.00 -0.05 0.01 -0.23 34 1 -0.00 0.00 0.00 0.03 -0.13 -0.04 0.06 0.05 -0.00 35 1 0.00 -0.01 -0.01 -0.03 0.10 0.04 0.03 -0.07 -0.02 36 1 0.00 -0.03 -0.03 -0.03 0.12 0.03 0.02 -0.09 -0.04 37 1 0.01 -0.00 0.00 -0.03 -0.06 -0.14 0.01 0.06 0.13 38 1 -0.00 -0.00 -0.01 0.02 0.05 0.12 -0.02 -0.04 -0.02 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.04 0.00 -0.00 40 1 0.01 0.04 0.01 0.00 -0.13 -0.03 0.13 0.02 0.05 41 1 0.01 0.03 0.01 0.04 -0.09 -0.02 0.09 0.01 0.04 42 1 -0.02 -0.02 -0.01 -0.54 -0.30 -0.38 -0.20 -0.19 -0.15 43 1 -0.06 -0.01 0.12 -0.04 0.16 0.03 0.08 -0.31 -0.07 44 1 -0.00 -0.00 -0.00 -0.10 -0.05 -0.09 -0.40 -0.34 -0.30 45 1 -0.07 -0.11 0.28 0.00 -0.03 -0.01 -0.01 0.04 0.01 46 1 0.34 0.03 0.09 -0.00 -0.02 -0.01 -0.01 0.01 0.00 47 1 -0.27 -0.02 -0.07 0.01 -0.07 -0.03 -0.04 0.18 0.07 48 1 0.13 0.11 -0.26 0.01 -0.07 -0.02 -0.04 0.16 0.06 49 50 51 A A A Frequencies -- 705.3695 724.8044 737.1768 Red. masses -- 4.0717 5.5226 4.4076 Frc consts -- 1.1936 1.7094 1.4112 IR Inten -- 20.8995 8.7550 6.6492 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 -0.01 -0.00 0.08 -0.02 -0.01 0.01 2 9 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.00 0.02 0.01 3 9 -0.07 -0.01 -0.01 -0.10 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.02 -0.02 0.05 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 0.09 0.06 0.07 0.03 0.04 0.03 -0.01 -0.05 -0.01 6 7 0.05 -0.12 -0.05 0.05 0.21 -0.02 0.04 -0.02 -0.04 7 7 -0.15 -0.10 -0.09 -0.02 -0.04 -0.01 -0.01 0.04 0.02 8 7 -0.11 -0.07 -0.08 -0.00 -0.02 -0.01 -0.02 0.04 -0.01 9 7 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 -0.08 -0.02 -0.02 -0.14 0.04 -0.02 0.01 -0.04 -0.03 11 6 -0.04 0.04 -0.04 -0.12 0.06 -0.04 -0.00 -0.12 0.08 12 6 -0.01 -0.07 -0.05 -0.09 -0.02 -0.13 0.06 -0.13 -0.02 13 6 0.03 -0.01 -0.01 0.00 0.09 -0.01 -0.07 0.32 0.07 14 6 -0.01 0.01 -0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 15 6 -0.01 0.09 -0.04 0.09 -0.22 -0.20 0.02 0.10 0.01 16 6 0.05 0.03 -0.01 0.07 -0.06 -0.02 0.04 -0.25 -0.05 17 6 0.06 0.02 0.01 0.12 -0.00 -0.02 0.02 -0.09 -0.02 18 6 -0.03 0.19 0.05 0.09 -0.18 -0.02 0.01 0.04 0.00 19 6 0.05 0.01 -0.01 0.05 0.04 0.00 -0.03 0.06 0.02 20 6 0.06 -0.01 0.05 0.08 0.04 0.08 -0.02 0.13 0.03 21 6 0.02 0.03 0.02 -0.01 -0.01 0.01 0.00 0.03 -0.02 22 6 0.01 -0.04 -0.00 -0.00 0.05 0.03 0.00 -0.03 -0.02 23 6 -0.03 0.01 0.01 -0.03 -0.04 -0.00 0.02 -0.11 -0.03 24 6 -0.01 0.03 0.01 0.02 -0.07 -0.03 0.00 0.04 0.01 25 6 0.12 0.11 0.09 0.03 -0.00 0.01 -0.03 0.03 -0.01 26 6 0.01 -0.07 -0.02 -0.04 0.07 0.04 -0.00 -0.03 0.00 27 6 0.00 -0.06 -0.02 -0.03 0.07 0.01 -0.01 -0.03 -0.02 28 6 -0.01 0.04 0.02 -0.02 -0.07 -0.01 -0.01 0.02 0.02 29 6 -0.01 0.04 0.02 -0.00 -0.06 -0.02 -0.02 0.02 0.01 30 6 0.01 -0.07 -0.02 -0.02 0.09 0.04 0.00 -0.04 -0.01 31 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 -0.00 0.01 -0.02 -0.03 0.06 0.04 0.04 -0.08 0.14 33 1 0.03 -0.19 -0.19 -0.04 -0.13 -0.33 0.04 -0.11 0.06 34 1 0.07 -0.05 -0.01 0.06 0.00 -0.06 -0.01 -0.19 -0.08 35 1 0.02 -0.04 -0.01 0.11 0.06 0.15 -0.02 0.19 0.11 36 1 0.01 -0.06 -0.03 0.12 -0.20 -0.18 -0.00 0.12 -0.03 37 1 0.00 0.04 0.09 0.12 0.14 0.21 0.01 -0.09 -0.23 38 1 0.12 0.01 0.11 -0.00 -0.03 -0.03 -0.09 0.03 0.02 39 1 0.06 0.04 0.01 0.13 -0.08 -0.04 0.10 -0.43 -0.09 40 1 0.14 -0.02 0.05 0.12 0.15 0.11 -0.11 0.44 0.10 41 1 0.10 0.01 0.04 0.14 0.03 0.06 0.01 -0.05 -0.01 42 1 0.05 0.08 0.05 -0.03 -0.04 -0.01 -0.01 0.08 -0.00 43 1 0.08 -0.34 -0.08 -0.00 0.16 0.04 -0.02 0.12 0.01 44 1 0.40 0.32 0.28 0.07 0.02 0.04 -0.03 0.01 -0.04 45 1 -0.01 0.03 0.01 -0.06 0.01 0.01 -0.02 -0.05 -0.01 46 1 -0.01 0.01 0.00 -0.03 0.04 0.00 -0.02 -0.05 -0.01 47 1 -0.04 0.21 0.08 -0.00 -0.26 -0.06 -0.02 0.07 0.04 48 1 -0.04 0.20 0.08 0.04 -0.24 -0.09 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 753.1615 763.1036 783.0640 Red. masses -- 2.0716 7.1749 4.7684 Frc consts -- 0.6924 2.4617 1.7227 IR Inten -- 20.0734 1.7139 9.5575 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.02 3 9 -0.01 -0.00 -0.00 0.17 0.04 -0.00 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.05 0.03 0.06 -0.04 5 7 -0.00 0.01 0.00 0.02 0.00 0.02 0.01 0.14 0.02 6 7 -0.00 0.06 0.00 0.01 0.03 -0.01 0.03 -0.03 0.00 7 7 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.10 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.05 0.02 -0.02 10 6 -0.01 0.01 0.00 -0.03 0.00 -0.02 -0.03 0.04 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.04 -0.03 0.01 -0.16 0.14 12 6 -0.02 0.03 -0.01 -0.02 -0.06 -0.07 -0.18 0.28 -0.13 13 6 0.00 -0.03 -0.01 0.03 -0.02 0.18 -0.00 0.02 0.02 14 6 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.01 -0.10 -0.05 15 6 0.01 -0.04 -0.03 -0.00 -0.03 -0.07 0.02 0.07 0.07 16 6 -0.01 0.02 0.01 0.08 0.02 -0.04 0.00 -0.01 -0.00 17 6 0.01 0.01 -0.01 -0.31 -0.16 0.39 -0.02 -0.01 0.04 18 6 0.02 -0.05 -0.01 0.01 -0.02 0.01 0.05 0.06 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.07 -0.14 0.01 0.01 -0.01 20 6 0.01 -0.01 0.00 -0.16 -0.03 -0.01 -0.00 0.01 0.01 21 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.06 0.07 22 6 0.02 -0.09 -0.02 0.00 -0.01 0.01 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.01 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.14 0.05 -0.00 0.02 0.01 0.06 -0.01 -0.04 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.09 27 6 0.01 -0.07 -0.03 0.00 -0.01 -0.01 -0.07 0.01 -0.05 28 6 -0.01 0.07 0.03 -0.01 0.01 0.00 0.00 -0.04 0.06 29 6 -0.02 0.08 0.02 0.00 0.01 0.00 -0.05 -0.01 -0.04 30 6 0.02 -0.15 -0.05 0.00 -0.02 -0.01 -0.04 0.02 0.03 31 6 -0.00 0.04 0.01 -0.00 0.01 -0.00 0.04 0.00 -0.02 32 1 -0.02 0.01 0.02 -0.04 0.04 -0.02 0.04 -0.14 0.17 33 1 -0.01 0.03 -0.01 -0.01 -0.11 -0.13 -0.18 0.25 -0.10 34 1 -0.01 0.04 -0.00 0.02 -0.07 -0.06 -0.18 0.33 -0.11 35 1 0.02 0.03 0.04 0.04 0.00 0.05 -0.03 0.16 0.06 36 1 0.03 -0.04 -0.05 0.05 -0.10 -0.07 -0.00 0.07 -0.11 37 1 0.03 0.02 0.01 0.04 0.08 0.13 0.02 -0.21 -0.39 38 1 -0.01 -0.00 -0.03 0.10 0.01 0.07 -0.07 0.03 -0.07 39 1 0.01 0.05 -0.01 -0.29 -0.14 0.42 -0.00 -0.05 0.04 40 1 0.00 -0.04 -0.00 0.25 0.08 -0.09 0.00 0.02 -0.01 41 1 0.00 0.02 0.01 0.07 0.04 -0.07 0.04 -0.02 -0.01 42 1 0.00 -0.02 0.00 -0.03 0.01 -0.01 -0.02 -0.19 0.02 43 1 -0.16 0.79 0.17 -0.01 0.08 0.04 0.00 0.03 -0.03 44 1 0.01 -0.01 0.01 0.01 0.01 0.00 0.10 -0.05 0.06 45 1 0.03 -0.28 -0.10 -0.00 -0.04 -0.02 -0.10 0.04 0.11 46 1 0.03 -0.22 -0.08 0.01 -0.03 -0.02 -0.14 0.04 0.06 47 1 -0.03 0.15 0.05 -0.01 0.01 0.01 0.03 -0.01 0.03 48 1 -0.04 0.19 0.07 0.00 0.02 0.00 -0.01 0.00 -0.04 55 56 57 A A A Frequencies -- 789.6459 792.7021 802.1201 Red. masses -- 4.9665 3.8587 1.9293 Frc consts -- 1.8246 1.4286 0.7314 IR Inten -- 2.4469 15.5852 41.3323 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.03 -0.03 0.01 -0.06 0.00 0.00 0.00 2 9 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.04 -0.03 -0.05 0.08 -0.00 -0.01 0.01 5 7 -0.02 -0.07 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.00 6 7 0.06 -0.01 0.02 -0.08 -0.02 0.15 0.00 -0.03 -0.00 7 7 0.00 0.05 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.12 0.04 -0.06 0.06 0.02 -0.03 -0.01 0.01 0.00 10 6 0.03 -0.01 -0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.19 -0.01 -0.01 0.17 0.12 -0.08 0.01 0.02 -0.02 12 6 0.12 -0.08 0.13 -0.04 -0.05 -0.07 0.01 -0.02 0.00 13 6 0.02 -0.09 -0.02 -0.02 0.07 0.01 -0.00 0.00 0.00 14 6 -0.04 -0.00 0.00 0.04 0.05 0.01 0.00 0.01 0.01 15 6 -0.03 0.05 -0.06 -0.01 -0.13 0.18 -0.00 -0.00 0.00 16 6 -0.02 0.04 0.01 0.02 -0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 0.13 0.05 -0.01 0.02 0.01 -0.08 -0.03 0.14 0.03 19 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 20 6 0.01 -0.04 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 21 6 0.01 0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.06 0.02 -0.03 0.02 0.03 -0.09 0.04 -0.15 -0.03 23 6 -0.00 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 0.13 0.03 -0.07 0.07 0.04 -0.02 0.01 -0.11 -0.04 25 6 -0.04 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.01 -0.07 0.20 0.03 -0.04 0.11 -0.00 0.02 0.00 27 6 -0.16 0.02 -0.13 -0.08 0.00 -0.05 0.00 0.01 0.01 28 6 0.01 -0.06 0.15 0.02 -0.01 0.08 0.01 -0.05 -0.03 29 6 -0.12 0.01 -0.11 -0.07 0.02 -0.05 0.01 -0.06 -0.01 30 6 -0.08 -0.01 0.04 -0.04 -0.03 0.01 -0.02 0.10 0.03 31 6 0.09 0.03 -0.05 0.05 0.02 -0.01 0.00 -0.03 -0.01 32 1 -0.18 0.11 0.06 0.07 -0.05 -0.27 0.00 0.01 -0.02 33 1 0.10 -0.04 0.20 -0.01 -0.10 -0.19 0.01 -0.02 -0.01 34 1 0.05 -0.10 0.10 0.05 -0.05 -0.04 0.01 -0.02 0.00 35 1 0.09 0.19 0.21 -0.08 -0.36 -0.32 0.00 -0.03 -0.01 36 1 0.11 -0.18 -0.28 -0.14 0.11 0.38 -0.00 -0.01 0.02 37 1 0.13 0.08 0.04 -0.16 0.05 0.23 -0.01 0.03 0.05 38 1 -0.03 0.00 -0.03 0.10 -0.03 0.07 0.02 -0.00 0.01 39 1 -0.05 0.19 0.03 0.04 -0.15 -0.03 0.00 -0.00 -0.00 40 1 -0.01 -0.09 -0.03 0.03 0.08 0.04 0.00 0.00 0.00 41 1 -0.04 0.15 0.03 0.02 -0.12 -0.02 0.00 -0.00 -0.00 42 1 0.04 0.09 0.00 -0.03 -0.00 -0.01 -0.00 0.01 -0.00 43 1 0.02 -0.05 -0.00 -0.03 0.05 -0.06 -0.17 0.80 0.18 44 1 -0.06 0.02 -0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 45 1 -0.21 -0.07 0.20 -0.06 -0.12 0.08 -0.04 0.29 0.10 46 1 -0.29 -0.04 0.07 -0.15 -0.10 0.04 -0.04 0.30 0.11 47 1 0.07 -0.02 0.07 0.07 -0.01 0.01 -0.00 0.03 0.00 48 1 -0.00 0.03 -0.10 -0.01 0.01 -0.06 -0.01 0.04 0.02 58 59 60 A A A Frequencies -- 855.1813 862.3352 868.0742 Red. masses -- 1.4115 1.4485 1.3998 Frc consts -- 0.6082 0.6346 0.6215 IR Inten -- 1.2581 58.3132 10.6183 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 12 6 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.01 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.01 0.01 -0.03 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.13 -0.03 -0.00 -0.00 -0.00 20 6 0.02 -0.10 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 33 1 -0.00 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.02 0.02 -0.00 0.01 0.01 37 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 39 1 -0.09 0.41 0.08 -0.03 0.15 0.03 -0.00 0.01 0.00 40 1 0.11 -0.51 -0.11 -0.16 0.79 0.18 -0.00 0.01 0.00 41 1 -0.13 0.67 0.15 -0.09 0.47 0.10 -0.01 0.02 0.00 42 1 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.01 0.02 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.10 0.61 0.23 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.03 -0.23 -0.08 47 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.09 0.59 0.22 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.22 -0.09 61 62 63 A A A Frequencies -- 881.5451 891.0221 894.6385 Red. masses -- 4.7626 1.4416 1.5989 Frc consts -- 2.1806 0.6743 0.7540 IR Inten -- 25.9900 11.5619 23.3771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.03 -0.02 0.09 -0.00 0.00 -0.00 -0.00 0.01 0.01 7 7 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 9 7 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.02 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.03 -0.07 -0.02 19 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.01 -0.01 -0.13 -0.10 -0.09 0.00 0.00 0.00 22 6 0.36 0.10 -0.09 -0.01 -0.00 0.00 0.01 0.03 -0.00 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.11 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.09 0.00 -0.00 0.00 0.00 -0.03 -0.01 27 6 0.05 -0.01 0.12 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.01 -0.10 0.00 0.00 0.00 -0.01 -0.01 -0.01 29 6 0.01 -0.03 0.15 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.10 0.04 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.00 33 1 0.01 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 35 1 0.03 0.03 0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.00 36 1 0.03 -0.10 -0.11 -0.00 0.01 0.01 0.00 -0.01 -0.01 37 1 0.04 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.02 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 41 1 0.04 -0.11 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.65 0.52 0.49 -0.00 -0.00 -0.00 43 1 0.59 0.17 -0.27 -0.01 -0.00 0.00 0.04 -0.08 -0.04 44 1 -0.00 0.01 0.00 0.11 0.09 0.09 -0.00 0.00 -0.00 45 1 0.03 0.16 -0.04 -0.00 -0.00 0.00 -0.01 0.10 0.03 46 1 0.10 -0.16 0.04 -0.00 0.00 -0.00 -0.08 0.53 0.19 47 1 -0.21 0.10 0.05 0.00 -0.00 -0.00 -0.03 0.12 0.04 48 1 -0.10 -0.23 0.08 0.00 0.01 -0.00 -0.13 0.70 0.26 64 65 66 A A A Frequencies -- 928.2143 933.7190 937.0219 Red. masses -- 1.4211 3.4362 3.3638 Frc consts -- 0.7214 1.7651 1.7401 IR Inten -- 3.5937 10.0709 5.9725 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.03 0.01 0.00 -0.03 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.07 0.03 -0.12 0.07 0.03 -0.11 5 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 6 7 0.00 -0.00 0.00 0.08 -0.01 0.13 -0.09 0.02 -0.13 7 7 0.03 0.02 0.01 0.02 0.01 -0.05 0.02 0.01 -0.04 8 7 0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.01 9 7 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.01 -0.00 -0.00 -0.14 -0.00 -0.02 -0.10 -0.03 -0.01 11 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.03 -0.01 12 6 -0.01 -0.01 0.02 -0.09 -0.04 0.19 -0.09 -0.02 0.15 13 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.04 0.01 0.00 14 6 0.00 0.00 0.00 -0.00 -0.01 0.01 0.05 0.03 0.04 15 6 0.00 -0.00 0.00 0.03 -0.02 0.04 -0.01 -0.01 -0.03 16 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.01 -0.00 0.03 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 0.08 0.03 -0.05 -0.10 -0.04 0.05 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.03 0.01 -0.01 20 6 0.00 -0.00 0.00 0.02 -0.00 0.03 0.02 -0.01 0.02 21 6 0.03 0.02 0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.18 -0.01 -0.15 0.19 0.00 0.16 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.04 0.01 -0.02 -0.05 -0.01 0.02 25 6 -0.12 -0.10 -0.09 0.01 0.02 0.03 0.00 0.01 0.02 26 6 -0.00 0.00 -0.00 -0.02 0.01 -0.04 0.03 -0.01 0.04 27 6 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.05 0.01 -0.04 0.07 -0.01 0.05 29 6 0.00 -0.00 0.00 -0.00 -0.02 0.07 0.00 0.03 -0.08 30 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.03 0.04 0.07 -0.17 -0.07 33 1 -0.00 -0.00 -0.04 -0.02 -0.02 -0.38 -0.03 0.01 -0.33 34 1 0.04 0.02 0.06 0.35 0.20 0.48 0.30 0.19 0.41 35 1 -0.00 0.00 0.00 -0.02 0.06 0.04 -0.07 -0.06 -0.11 36 1 -0.00 0.01 0.01 -0.00 0.03 -0.01 -0.08 0.19 0.26 37 1 -0.00 -0.00 -0.01 0.01 -0.04 -0.09 -0.10 -0.05 -0.03 38 1 0.00 0.00 -0.02 0.10 0.04 -0.14 0.06 0.03 -0.10 39 1 0.00 -0.00 0.00 0.05 -0.00 0.07 0.04 -0.02 0.05 40 1 0.00 0.00 0.00 0.09 0.02 0.03 0.07 0.01 0.02 41 1 0.01 0.00 0.00 0.08 0.01 0.01 0.05 0.06 0.02 42 1 -0.12 -0.11 -0.10 0.07 -0.03 -0.03 0.05 -0.03 -0.02 43 1 -0.01 -0.00 -0.00 -0.34 -0.04 -0.04 0.35 0.06 0.04 44 1 0.64 0.52 0.49 -0.17 -0.06 -0.06 -0.11 -0.03 -0.02 45 1 -0.00 -0.00 -0.00 -0.05 -0.00 -0.04 0.06 -0.00 0.05 46 1 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.02 0.02 -0.04 47 1 -0.00 -0.00 -0.00 -0.08 -0.04 -0.01 0.10 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.05 -0.04 0.06 0.06 0.05 -0.07 67 68 69 A A A Frequencies -- 988.8837 993.4393 997.5048 Red. masses -- 3.9458 2.7673 1.3508 Frc consts -- 2.2734 1.6091 0.7919 IR Inten -- 8.0289 13.8610 0.0630 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.02 0.01 -0.04 -0.01 -0.02 0.02 0.00 0.00 -0.00 5 7 -0.05 0.04 0.07 -0.04 -0.03 0.05 0.00 0.00 -0.00 6 7 0.01 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.00 0.00 7 7 -0.08 0.09 0.01 -0.06 0.08 0.00 0.00 -0.00 0.00 8 7 0.21 -0.18 -0.09 0.13 -0.10 -0.06 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.06 -0.15 -0.00 -0.06 0.14 0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.07 -0.08 0.04 0.08 0.08 -0.00 -0.00 -0.00 12 6 -0.03 0.03 0.03 0.01 -0.06 0.02 0.00 0.00 -0.00 13 6 0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 14 6 -0.01 0.11 0.07 0.00 -0.11 -0.06 -0.00 0.00 0.00 15 6 -0.04 0.02 -0.06 0.04 -0.02 0.06 -0.00 0.00 -0.00 16 6 0.00 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 17 6 -0.01 0.05 0.01 0.01 -0.07 -0.01 -0.00 0.00 0.00 18 6 0.04 0.01 0.00 -0.04 -0.00 -0.00 -0.00 0.01 0.00 19 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 -0.04 -0.02 -0.00 0.05 0.04 0.00 -0.00 -0.00 21 6 -0.04 -0.08 0.13 -0.00 -0.05 0.06 -0.00 0.00 -0.00 22 6 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.01 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.13 -0.13 -0.02 0.10 -0.09 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.02 0.11 0.04 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.12 -0.04 29 6 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 -0.03 -0.25 -0.18 0.03 0.25 0.18 0.00 -0.00 -0.00 33 1 -0.04 0.11 0.03 0.02 -0.10 -0.08 -0.00 0.00 0.00 34 1 0.02 0.09 0.07 0.09 -0.19 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.09 -0.01 -0.02 0.09 0.02 0.00 0.00 0.00 36 1 -0.03 -0.00 0.16 0.03 0.00 -0.16 0.00 -0.00 -0.00 37 1 -0.06 0.17 0.32 0.06 -0.17 -0.31 0.00 0.00 0.00 38 1 -0.13 0.02 0.20 0.08 -0.03 -0.18 -0.00 0.00 0.00 39 1 0.08 -0.36 -0.07 -0.15 0.49 0.07 0.01 -0.02 0.00 40 1 -0.02 -0.04 -0.01 -0.03 0.06 -0.03 0.01 -0.00 0.01 41 1 -0.08 0.26 0.05 0.09 -0.33 -0.04 -0.00 0.01 -0.00 42 1 -0.23 0.15 0.15 -0.17 0.14 0.07 0.00 -0.00 -0.00 43 1 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.00 -0.03 -0.01 44 1 -0.15 0.24 -0.03 -0.12 0.17 -0.03 0.00 -0.00 0.00 45 1 -0.01 0.01 -0.00 0.01 -0.02 -0.00 0.09 -0.61 -0.23 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 47 1 -0.03 -0.02 -0.01 0.02 0.03 0.01 -0.11 0.68 0.25 48 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.03 0.01 70 71 72 A A A Frequencies -- 999.7490 1006.0990 1025.1679 Red. masses -- 2.6178 1.5358 1.3481 Frc consts -- 1.5416 0.9159 0.8347 IR Inten -- 56.0596 1.7469 0.3755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 2 9 0.04 -0.01 0.08 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 3 9 0.09 0.01 0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 5 7 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 7 7 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 8 7 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.03 -0.04 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 11 6 -0.01 -0.03 -0.02 -0.02 -0.08 -0.04 0.00 0.00 0.00 12 6 -0.04 -0.00 0.00 0.03 0.03 -0.02 -0.00 -0.00 -0.00 13 6 0.06 0.05 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.04 0.02 0.02 0.06 0.05 -0.00 -0.00 -0.00 15 6 -0.01 0.01 -0.02 -0.02 0.01 -0.03 0.00 -0.00 0.00 16 6 -0.03 0.01 -0.05 0.00 0.01 0.02 -0.00 0.00 -0.00 17 6 -0.01 -0.05 -0.03 0.03 -0.11 -0.02 0.00 -0.00 -0.00 18 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.00 19 6 -0.07 0.02 -0.19 0.02 -0.02 0.04 -0.00 -0.00 0.00 20 6 -0.01 -0.02 0.22 -0.01 0.08 -0.03 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.12 -0.05 28 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 29 6 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.10 0.04 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 32 1 -0.03 -0.09 -0.07 0.00 -0.27 -0.13 -0.00 0.00 0.00 33 1 -0.03 0.03 -0.10 0.01 0.02 0.11 -0.00 0.00 -0.01 34 1 0.05 0.05 0.06 -0.09 0.03 -0.06 0.00 0.00 0.00 35 1 0.00 -0.05 -0.02 -0.02 -0.08 -0.06 0.00 -0.00 -0.00 36 1 -0.01 -0.00 0.07 -0.05 0.07 0.19 0.00 -0.01 -0.01 37 1 -0.03 0.06 0.12 -0.08 0.06 0.15 0.00 0.00 0.00 38 1 -0.02 0.00 0.06 -0.07 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.43 0.27 -0.28 -0.08 0.71 0.21 -0.00 0.01 0.00 40 1 -0.39 0.06 -0.47 0.09 0.06 0.13 -0.00 0.00 0.00 41 1 -0.01 -0.21 0.20 0.11 -0.37 -0.14 -0.00 -0.00 -0.00 42 1 0.04 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 43 1 -0.01 -0.01 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.00 44 1 0.00 -0.02 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 0.72 0.23 47 1 -0.01 0.02 0.01 -0.02 0.01 -0.00 0.00 0.02 -0.01 48 1 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.11 -0.58 -0.20 73 74 75 A A A Frequencies -- 1033.0997 1048.2101 1053.1631 Red. masses -- 2.5629 2.9217 2.3413 Frc consts -- 1.6116 1.8914 1.5300 IR Inten -- 26.9737 7.0692 57.1885 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 -0.00 -0.00 0.01 0.02 -0.03 -0.01 6 7 -0.00 -0.00 -0.00 -0.02 0.00 -0.04 0.02 0.02 -0.09 7 7 0.04 -0.00 -0.07 0.01 0.00 -0.01 -0.06 -0.00 0.09 8 7 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.12 0.05 0.01 0.02 0.02 -0.02 0.06 0.12 11 6 0.01 0.07 -0.01 -0.00 0.01 0.02 -0.05 -0.03 0.13 12 6 -0.14 -0.05 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.04 13 6 0.09 0.08 0.04 0.02 0.00 0.00 0.02 -0.02 0.01 14 6 -0.08 -0.00 -0.05 0.00 -0.00 -0.02 -0.03 0.05 -0.11 15 6 0.02 0.01 0.03 -0.00 -0.00 0.02 0.07 0.00 0.11 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.02 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.04 0.03 -0.10 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.05 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.03 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.05 0.18 -0.01 0.01 -0.02 27 6 0.00 0.00 0.01 -0.12 0.05 -0.15 0.01 -0.00 0.01 28 6 0.02 -0.00 0.01 -0.12 0.04 -0.16 0.01 -0.00 0.01 29 6 -0.00 0.00 -0.02 0.07 -0.06 0.18 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.28 0.08 -0.03 -0.01 -0.01 -0.03 -0.40 -0.07 33 1 -0.12 0.10 -0.36 -0.01 -0.01 -0.06 0.00 -0.09 -0.08 34 1 0.25 0.07 0.22 0.04 -0.04 0.01 -0.01 -0.02 -0.03 35 1 0.12 0.04 0.14 0.00 -0.05 -0.05 0.12 -0.40 -0.23 36 1 0.10 -0.29 -0.34 -0.00 -0.02 0.01 0.02 -0.37 -0.06 37 1 0.14 0.16 0.17 -0.01 0.00 0.02 -0.05 0.22 0.46 38 1 -0.10 -0.00 0.15 0.01 0.00 -0.02 0.00 0.03 -0.06 39 1 -0.07 0.30 0.06 -0.00 -0.02 -0.01 0.01 -0.07 -0.03 40 1 -0.06 0.00 0.11 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.09 -0.13 -0.01 0.01 -0.01 -0.06 0.00 0.01 42 1 0.02 -0.02 0.02 -0.00 0.01 0.00 0.08 -0.04 -0.06 43 1 0.04 0.01 -0.02 -0.07 -0.03 0.09 -0.10 -0.04 0.09 44 1 -0.07 0.02 0.06 -0.01 0.01 0.01 0.10 -0.04 -0.09 45 1 -0.00 0.00 -0.00 0.40 -0.02 0.20 -0.07 -0.01 -0.03 46 1 0.01 -0.02 -0.00 0.07 0.11 -0.44 0.00 -0.02 0.03 47 1 0.02 -0.00 0.02 0.03 0.16 -0.41 -0.01 -0.02 0.04 48 1 -0.01 0.02 -0.02 0.37 0.02 0.23 -0.05 -0.00 -0.01 76 77 78 A A A Frequencies -- 1061.5620 1085.4632 1097.8530 Red. masses -- 3.5039 2.6087 2.5104 Frc consts -- 2.3264 1.8109 1.7827 IR Inten -- 33.2346 38.9403 48.1281 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.01 -0.01 -0.00 -0.04 -0.02 0.03 -0.00 0.01 -0.02 5 7 0.05 -0.02 -0.04 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.01 -0.01 0.05 -0.04 0.00 -0.04 0.07 -0.02 0.16 7 7 -0.17 -0.03 0.27 -0.04 -0.00 0.05 -0.01 0.00 0.01 8 7 0.03 0.02 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.12 -0.05 0.07 0.13 0.01 -0.01 0.12 0.10 11 6 0.05 0.06 -0.05 -0.04 -0.04 -0.01 0.01 -0.08 0.00 12 6 -0.04 0.06 0.02 -0.09 -0.04 -0.00 -0.03 -0.04 -0.03 13 6 -0.03 0.03 0.00 0.14 0.01 -0.01 0.08 -0.01 0.00 14 6 -0.03 -0.03 0.02 0.08 -0.02 0.04 -0.00 0.02 0.02 15 6 -0.01 -0.01 -0.03 -0.07 0.00 -0.07 -0.03 0.04 -0.13 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.02 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.03 -0.01 0.01 0.01 18 6 -0.03 -0.01 0.00 0.08 0.01 0.00 -0.07 -0.02 0.02 19 6 0.01 0.00 -0.01 -0.09 -0.03 0.07 -0.04 -0.01 0.03 20 6 0.01 0.00 0.02 -0.01 0.01 -0.08 -0.02 0.00 -0.04 21 6 0.14 -0.05 -0.14 0.06 -0.02 -0.06 0.01 -0.00 -0.02 22 6 0.01 0.00 -0.01 0.02 -0.00 0.02 -0.03 0.01 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.03 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.07 -0.02 -0.02 0.03 -0.00 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.01 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.02 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.07 0.30 0.10 -0.17 -0.01 -0.11 0.22 -0.26 0.08 33 1 -0.05 0.10 0.01 -0.07 0.04 -0.28 -0.01 -0.07 -0.13 34 1 -0.08 0.36 0.13 0.17 -0.11 0.08 0.06 -0.14 -0.04 35 1 0.01 0.19 0.17 -0.13 0.02 -0.12 0.02 -0.01 0.03 36 1 0.04 0.02 -0.15 -0.09 0.31 0.31 0.00 -0.02 0.02 37 1 0.09 -0.03 -0.13 -0.11 -0.19 -0.23 -0.00 0.04 0.08 38 1 -0.08 -0.01 0.15 0.10 -0.02 -0.14 0.09 0.01 -0.17 39 1 -0.02 0.12 0.03 -0.10 -0.09 -0.08 -0.05 -0.08 -0.07 40 1 0.02 0.02 -0.00 -0.08 -0.04 0.08 -0.05 -0.02 0.03 41 1 0.02 -0.03 0.01 0.14 0.07 -0.13 0.02 0.03 -0.05 42 1 0.30 -0.23 -0.15 0.14 -0.09 -0.06 0.02 -0.00 -0.02 43 1 0.11 0.05 -0.10 -0.25 -0.11 0.25 0.49 0.21 -0.51 44 1 0.28 -0.13 -0.24 0.05 -0.02 -0.05 0.01 -0.01 -0.02 45 1 0.09 0.01 0.04 -0.16 -0.01 -0.05 0.23 0.03 0.05 46 1 0.01 0.02 -0.07 -0.03 -0.04 0.13 0.01 0.04 -0.10 47 1 0.03 0.02 -0.05 -0.08 -0.03 0.05 0.06 0.01 -0.01 48 1 0.06 0.01 0.01 -0.10 -0.03 0.02 0.14 0.04 -0.04 79 80 81 A A A Frequencies -- 1129.2281 1145.1652 1151.3514 Red. masses -- 1.8401 1.9660 2.3698 Frc consts -- 1.3825 1.5190 1.8508 IR Inten -- 25.4894 22.8334 46.1054 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 2 9 0.01 -0.01 0.05 -0.00 -0.00 0.00 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.04 -0.03 0.07 5 7 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.03 6 7 0.05 0.02 -0.02 -0.04 -0.01 -0.02 0.07 0.03 -0.06 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.10 -0.04 0.09 0.01 0.05 0.08 -0.12 11 6 -0.04 -0.01 0.01 0.13 -0.11 -0.12 -0.04 -0.10 -0.09 12 6 0.03 0.03 0.04 0.00 -0.00 -0.00 -0.04 0.00 0.03 13 6 0.02 0.02 -0.07 0.00 -0.01 -0.01 -0.00 -0.01 0.01 14 6 0.00 0.02 -0.01 -0.11 0.03 0.07 -0.03 0.03 0.06 15 6 0.07 -0.01 0.08 0.00 0.02 0.05 0.08 0.01 0.14 16 6 -0.00 0.01 -0.07 0.00 0.01 -0.01 0.01 -0.01 0.04 17 6 -0.07 -0.02 0.04 -0.02 0.00 0.00 0.03 0.01 0.01 18 6 -0.03 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.01 19 6 -0.06 -0.02 0.05 -0.01 -0.00 0.01 0.02 0.01 -0.01 20 6 0.06 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.04 -0.02 -0.03 22 6 -0.03 -0.00 -0.01 0.03 0.00 0.02 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 0.04 0.00 0.01 24 6 -0.03 -0.01 0.02 0.00 0.01 -0.03 -0.02 -0.02 0.04 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 26 6 0.00 -0.00 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.02 27 6 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.04 -0.00 -0.01 28 6 0.01 0.00 0.00 0.03 0.01 -0.00 -0.02 -0.00 0.00 29 6 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 -0.00 0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 32 1 -0.16 -0.00 -0.10 0.25 -0.15 -0.03 -0.34 -0.05 -0.32 33 1 0.03 0.02 0.08 0.01 -0.02 -0.02 -0.07 0.22 -0.06 34 1 -0.05 0.06 0.01 0.00 -0.08 -0.03 0.14 -0.19 0.03 35 1 -0.01 -0.06 -0.05 0.12 0.25 0.39 -0.01 0.10 0.12 36 1 -0.01 -0.02 0.03 0.09 -0.17 -0.30 0.00 0.02 -0.00 37 1 -0.03 0.02 0.04 0.19 0.17 0.13 0.02 0.03 0.02 38 1 -0.01 -0.01 0.07 0.12 -0.00 -0.18 0.06 -0.03 -0.10 39 1 -0.29 -0.05 -0.16 -0.08 -0.04 -0.07 0.18 0.00 0.14 40 1 0.14 -0.02 0.24 0.01 -0.01 0.03 -0.17 0.00 -0.18 41 1 0.74 0.21 -0.22 0.18 0.05 -0.05 -0.34 -0.10 0.11 42 1 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.13 -0.13 -0.04 43 1 0.10 0.05 -0.12 -0.18 -0.11 0.20 0.12 0.05 -0.14 44 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.03 0.02 45 1 0.07 0.01 0.01 -0.21 -0.04 0.01 0.24 0.04 -0.01 46 1 0.01 0.02 -0.05 0.14 0.07 -0.14 -0.11 -0.05 0.09 47 1 0.02 0.00 0.00 0.13 0.07 -0.15 -0.11 -0.07 0.13 48 1 0.05 0.01 -0.02 -0.24 -0.05 0.02 0.25 0.05 -0.03 82 83 84 A A A Frequencies -- 1155.5685 1177.6772 1192.1970 Red. masses -- 1.4396 1.7647 1.6838 Frc consts -- 1.1326 1.4421 1.4100 IR Inten -- 2.8879 60.5260 43.0675 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.07 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.05 -0.01 6 7 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.06 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 0.00 0.04 0.01 0.00 0.02 -0.01 -0.00 0.01 11 6 0.06 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 -0.02 12 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 13 6 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 14 6 -0.04 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 15 6 -0.03 0.00 -0.01 0.01 0.00 0.02 0.01 -0.00 0.01 16 6 -0.00 0.00 -0.01 -0.10 0.01 -0.11 -0.00 0.00 -0.01 17 6 -0.01 -0.00 -0.00 0.05 0.00 0.02 0.01 0.00 0.01 18 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.03 0.01 -0.07 -0.01 -0.00 -0.00 20 6 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 21 6 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.03 0.06 -0.10 22 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.06 -0.01 -0.00 -0.00 24 6 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.05 0.14 26 6 0.04 0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.02 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.18 -0.02 0.07 -0.07 0.03 -0.06 -0.04 0.01 -0.04 33 1 0.02 -0.07 0.01 -0.01 0.02 -0.03 0.00 -0.04 -0.02 34 1 -0.04 0.03 -0.02 0.01 -0.05 -0.02 -0.08 0.19 0.02 35 1 0.05 0.06 0.11 -0.01 0.04 0.03 -0.01 0.03 0.02 36 1 0.03 -0.07 -0.12 0.00 0.03 -0.00 -0.00 0.02 0.00 37 1 0.07 0.05 0.04 0.01 -0.01 -0.03 0.00 -0.01 -0.02 38 1 0.02 0.01 -0.03 -0.01 -0.00 -0.03 0.02 0.00 -0.02 39 1 -0.07 -0.01 -0.06 0.28 0.03 0.24 0.03 0.00 0.03 40 1 0.06 -0.00 0.06 0.64 0.02 0.52 0.01 -0.00 0.02 41 1 0.14 0.04 -0.04 -0.29 -0.08 0.08 -0.07 -0.02 0.01 42 1 -0.03 0.03 0.01 0.05 -0.06 0.01 -0.41 0.60 -0.09 43 1 -0.07 -0.03 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 44 1 0.02 -0.01 -0.01 0.03 -0.01 -0.03 -0.41 0.16 0.38 45 1 0.32 0.06 -0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.33 -0.19 0.42 0.00 0.00 -0.01 0.00 0.00 -0.01 47 1 -0.28 -0.15 0.28 0.00 0.00 0.00 -0.00 -0.00 0.00 48 1 0.45 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 1193.6127 1216.5132 1223.9292 Red. masses -- 1.9904 1.2166 2.6228 Frc consts -- 1.6708 1.0608 2.3149 IR Inten -- 6.1812 4.2960 14.5735 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.04 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.04 5 7 -0.03 -0.00 0.09 -0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 -0.04 -0.02 0.03 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.02 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 10 6 0.06 0.02 -0.09 -0.01 -0.00 -0.01 0.12 0.01 0.20 11 6 0.04 -0.02 0.09 -0.00 -0.00 0.00 -0.06 0.02 -0.08 12 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.05 -0.04 -0.06 13 6 -0.10 -0.01 -0.02 0.01 0.00 -0.00 -0.15 -0.05 0.06 14 6 -0.01 0.03 -0.05 -0.00 0.00 -0.00 0.02 -0.04 0.05 15 6 -0.04 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 0.04 16 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.04 -0.03 0.10 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.03 0.02 -0.09 18 6 0.01 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 19 6 0.04 0.01 -0.02 -0.01 -0.00 0.00 0.07 0.02 -0.04 20 6 0.03 -0.00 0.04 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 0.07 -0.02 -0.08 -0.00 0.00 0.00 0.01 0.00 -0.01 22 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 23 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 25 6 -0.04 0.02 0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.04 0.00 -0.02 -0.01 0.00 -0.01 27 6 0.00 -0.00 0.01 0.01 -0.01 0.04 0.01 0.00 0.00 28 6 -0.01 -0.00 -0.00 0.01 0.02 -0.04 0.00 0.00 -0.00 29 6 0.00 -0.00 0.01 0.03 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.08 -0.03 0.04 -0.02 -0.01 0.01 31 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 0.18 -0.04 0.20 0.00 -0.00 0.01 -0.26 0.03 -0.25 33 1 -0.13 0.47 0.05 0.01 -0.01 0.00 -0.09 0.12 -0.04 34 1 0.17 -0.43 -0.08 -0.01 0.02 0.01 0.08 -0.09 -0.03 35 1 0.08 -0.16 -0.08 0.00 -0.01 -0.01 -0.08 0.16 0.07 36 1 0.00 -0.14 -0.01 0.00 -0.01 -0.00 -0.01 0.16 0.04 37 1 -0.01 0.09 0.16 -0.00 0.00 0.01 0.01 -0.10 -0.14 38 1 -0.07 -0.01 0.10 -0.00 -0.00 -0.00 0.03 0.01 -0.02 39 1 -0.01 0.01 -0.01 0.03 0.00 0.03 -0.37 -0.02 -0.41 40 1 0.17 0.02 0.09 -0.02 -0.00 -0.01 0.31 0.03 0.16 41 1 0.16 0.03 -0.00 -0.03 -0.01 0.00 0.33 0.09 -0.05 42 1 0.17 -0.13 -0.09 -0.00 0.00 0.00 -0.02 0.04 -0.01 43 1 -0.01 -0.01 0.02 0.06 0.02 -0.05 0.08 0.03 -0.08 44 1 -0.28 0.17 0.20 0.01 -0.00 -0.00 0.00 -0.01 0.01 45 1 -0.04 -0.00 -0.00 -0.41 -0.04 -0.05 -0.05 -0.00 -0.01 46 1 -0.02 -0.02 0.04 -0.16 -0.13 0.31 0.01 0.00 -0.00 47 1 0.00 0.01 -0.02 0.32 0.23 -0.49 0.05 0.03 -0.07 48 1 -0.00 -0.00 0.01 0.51 0.06 0.06 0.07 0.01 0.01 88 89 90 A A A Frequencies -- 1245.8057 1253.2889 1256.9799 Red. masses -- 3.3892 1.8106 1.7430 Frc consts -- 3.0992 1.6756 1.6226 IR Inten -- 24.5396 19.0710 25.6809 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.03 5 7 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.04 -0.04 -0.01 6 7 0.04 0.00 0.02 -0.03 -0.00 -0.02 0.01 -0.00 0.03 7 7 0.00 -0.01 0.00 -0.02 0.03 -0.01 -0.03 0.05 -0.02 8 7 0.00 0.01 -0.01 -0.01 -0.03 0.05 -0.02 -0.04 0.07 9 7 -0.10 -0.03 0.04 -0.03 -0.01 0.02 0.02 0.01 -0.01 10 6 -0.00 -0.01 0.02 0.05 0.03 -0.06 0.07 0.04 -0.07 11 6 -0.03 0.01 -0.01 0.03 -0.04 0.02 0.00 -0.05 0.04 12 6 0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 0.01 13 6 0.01 -0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.01 14 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.03 -0.02 15 6 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.03 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.03 -0.01 0.03 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.01 -0.06 -0.01 -0.02 0.05 0.02 0.01 -0.04 19 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 22 6 0.08 0.03 -0.06 -0.07 -0.03 0.05 0.06 0.02 -0.05 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 24 6 -0.13 -0.03 0.03 0.11 0.03 -0.04 -0.09 -0.03 0.03 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 26 6 -0.07 -0.05 0.10 -0.02 -0.01 0.03 0.01 0.01 -0.01 27 6 -0.13 -0.03 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 28 6 0.10 0.02 -0.02 -0.01 0.01 -0.03 0.02 -0.00 0.02 29 6 0.09 0.03 -0.05 0.00 -0.01 0.03 0.01 0.01 -0.02 30 6 0.27 0.10 -0.14 0.11 0.03 -0.04 -0.05 -0.01 0.01 31 6 -0.04 -0.01 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 -0.01 -0.03 -0.01 -0.05 0.09 0.03 -0.03 0.10 0.09 33 1 -0.01 0.04 0.02 -0.01 -0.02 -0.05 -0.03 0.04 -0.05 34 1 0.01 -0.05 -0.03 0.02 0.13 0.09 0.05 0.12 0.10 35 1 -0.03 0.02 -0.02 0.04 -0.06 -0.01 0.04 -0.10 -0.06 36 1 -0.00 0.04 0.02 0.00 -0.07 -0.00 -0.01 -0.06 0.05 37 1 -0.02 -0.03 -0.03 0.00 0.06 0.08 -0.03 0.05 0.09 38 1 -0.02 0.00 0.04 0.07 -0.00 -0.10 0.07 -0.01 -0.10 39 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 -0.03 0.00 -0.03 40 1 -0.00 -0.00 -0.00 0.07 0.01 0.04 0.10 0.01 0.06 41 1 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 -0.00 0.02 42 1 0.05 -0.06 -0.01 -0.22 0.28 0.01 -0.32 0.40 0.00 43 1 -0.39 -0.16 0.33 0.40 0.16 -0.34 -0.31 -0.13 0.26 44 1 -0.05 0.03 0.04 0.27 -0.17 -0.18 0.39 -0.25 -0.26 45 1 -0.39 -0.10 0.10 -0.38 -0.06 0.00 0.23 0.03 0.01 46 1 -0.36 -0.17 0.33 -0.16 -0.09 0.20 0.09 0.05 -0.12 47 1 0.12 0.03 -0.02 -0.06 -0.03 0.05 0.05 0.02 -0.04 48 1 0.06 0.03 -0.07 -0.24 -0.05 0.01 0.17 0.03 -0.01 91 92 93 A A A Frequencies -- 1277.3439 1286.6511 1327.6468 Red. masses -- 1.7416 2.0121 5.2725 Frc consts -- 1.6742 1.9626 5.4756 IR Inten -- 8.1991 33.6061 7.2361 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.01 0.03 0.00 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.02 0.00 -0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.00 5 7 0.01 -0.05 0.06 0.01 0.06 -0.09 -0.00 -0.01 0.01 6 7 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.10 -0.01 -0.05 7 7 -0.01 0.05 -0.04 0.00 -0.05 0.05 0.00 0.00 -0.00 8 7 -0.02 -0.01 0.04 0.02 0.01 -0.04 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 10 6 -0.01 -0.03 0.09 0.11 0.06 0.03 -0.01 -0.00 -0.01 11 6 -0.01 0.04 -0.03 0.02 -0.07 0.01 0.04 0.01 0.01 12 6 -0.02 0.04 -0.02 0.00 -0.08 -0.00 0.00 0.01 0.00 13 6 -0.05 0.00 -0.06 -0.11 -0.01 -0.08 0.01 0.00 0.00 14 6 -0.00 -0.03 0.02 0.01 0.03 -0.02 -0.01 -0.00 -0.01 15 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.04 -0.01 0.01 16 6 0.06 0.03 -0.09 0.02 0.01 -0.04 0.00 0.00 0.00 17 6 -0.05 -0.01 -0.00 -0.05 -0.01 -0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.18 0.01 0.13 19 6 -0.01 -0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.00 0.00 -0.00 21 6 0.05 -0.01 -0.05 -0.06 0.02 0.05 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.03 -0.11 23 6 -0.03 -0.02 0.07 -0.02 -0.01 0.05 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.08 -0.11 0.35 25 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.01 -0.06 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.12 28 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.09 0.07 -0.15 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.16 0.01 -0.09 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 -0.04 0.17 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 32 1 0.02 -0.12 -0.09 -0.15 0.27 0.06 0.05 -0.03 -0.00 33 1 -0.08 0.27 0.05 0.05 -0.25 -0.10 0.01 -0.03 -0.01 34 1 0.05 -0.28 -0.13 -0.02 0.30 0.14 -0.02 -0.01 -0.01 35 1 -0.04 0.08 0.05 0.04 -0.07 -0.04 0.03 0.01 0.04 36 1 0.01 0.06 -0.03 -0.02 -0.04 0.06 -0.00 -0.02 -0.02 37 1 0.02 -0.05 -0.08 -0.02 0.04 0.08 0.03 0.02 0.01 38 1 -0.10 -0.00 0.10 0.09 -0.00 -0.20 -0.01 -0.00 0.01 39 1 0.43 0.01 0.44 0.40 0.01 0.40 -0.00 0.00 -0.00 40 1 -0.25 -0.00 -0.22 -0.12 0.01 -0.14 -0.00 -0.00 0.00 41 1 0.25 0.07 -0.07 0.30 0.07 -0.05 -0.00 -0.00 -0.00 42 1 -0.12 0.20 -0.04 0.10 -0.17 0.05 0.00 -0.00 -0.00 43 1 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.03 0.01 -0.09 44 1 0.21 -0.13 -0.14 -0.20 0.11 0.14 -0.01 0.01 -0.00 45 1 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.39 -0.03 -0.08 46 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.20 0.18 -0.44 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.08 -0.05 0.09 48 1 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.37 0.09 -0.06 94 95 96 A A A Frequencies -- 1336.8738 1344.1060 1345.3669 Red. masses -- 6.4170 3.1134 1.7302 Frc consts -- 6.7571 3.3140 1.8451 IR Inten -- 67.3857 17.8524 15.6010 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.02 -0.02 0.09 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.17 -0.03 -0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 4 8 0.01 0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 5 7 0.00 0.01 -0.01 -0.00 -0.05 0.06 -0.00 0.01 -0.01 6 7 -0.00 -0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 7 7 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.01 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 10 6 0.05 -0.01 0.10 -0.06 -0.02 0.02 0.01 0.00 0.00 11 6 0.00 0.03 -0.01 0.02 -0.11 -0.03 -0.01 0.01 -0.00 12 6 0.00 0.01 -0.00 0.00 0.03 -0.02 0.00 -0.01 0.00 13 6 -0.08 0.04 -0.24 -0.03 -0.05 0.18 0.00 0.00 -0.02 14 6 -0.00 -0.02 0.01 0.02 0.05 -0.02 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 16 6 -0.17 0.01 -0.19 0.08 0.05 -0.14 -0.01 -0.00 0.01 17 6 -0.09 -0.07 0.21 -0.11 -0.01 -0.06 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 0.00 -0.04 19 6 0.08 -0.00 0.08 -0.09 0.00 -0.09 0.01 -0.00 0.01 20 6 0.10 0.00 0.08 0.16 0.05 -0.06 -0.02 -0.00 0.01 21 6 -0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 23 6 0.41 0.11 -0.12 0.07 -0.01 0.13 -0.01 0.00 -0.01 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.01 0.02 -0.03 -0.00 -0.01 0.01 26 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.08 -0.01 -0.01 27 6 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.05 0.04 -0.08 28 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.04 29 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.01 30 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.08 -0.05 0.17 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 32 1 0.02 -0.09 -0.06 -0.19 0.65 0.23 0.03 -0.04 0.01 33 1 0.02 -0.05 -0.07 -0.01 0.03 0.04 -0.01 0.02 0.00 34 1 -0.01 -0.13 -0.07 -0.07 0.03 -0.05 0.02 -0.02 0.01 35 1 -0.03 0.05 0.03 0.04 -0.08 -0.07 -0.01 0.00 -0.01 36 1 0.01 0.03 -0.03 -0.03 -0.05 0.14 0.00 0.01 -0.00 37 1 0.01 -0.03 -0.04 -0.08 0.05 0.13 -0.00 -0.01 -0.01 38 1 -0.06 0.00 0.10 0.10 0.01 -0.14 -0.01 -0.00 0.01 39 1 -0.37 -0.09 -0.00 -0.16 -0.02 -0.09 0.02 0.00 0.01 40 1 0.08 0.00 0.06 0.09 0.00 0.06 -0.01 -0.00 -0.01 41 1 -0.45 -0.16 0.29 -0.30 -0.08 0.09 0.03 0.01 -0.01 42 1 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.07 -0.03 0.08 44 1 0.00 -0.01 0.01 -0.07 0.08 0.01 0.02 -0.03 -0.00 45 1 -0.01 -0.00 -0.00 0.09 0.01 0.00 0.51 0.07 0.02 46 1 0.00 0.00 -0.01 -0.04 -0.03 0.06 -0.25 -0.17 0.37 47 1 -0.00 -0.00 0.00 0.03 0.03 -0.06 0.20 0.16 -0.34 48 1 0.01 0.00 -0.00 -0.08 -0.01 -0.01 -0.48 -0.07 -0.05 97 98 99 A A A Frequencies -- 1347.7055 1363.6254 1378.2963 Red. masses -- 3.5946 2.1968 2.6202 Frc consts -- 3.8468 2.4068 2.9327 IR Inten -- 41.3891 28.2687 11.5922 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.01 -0.00 5 7 -0.04 0.18 -0.12 -0.03 -0.03 0.07 -0.03 -0.08 0.08 6 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.01 -0.05 7 7 -0.08 0.11 -0.01 -0.02 0.06 -0.04 -0.01 0.06 -0.05 8 7 0.12 -0.03 -0.13 0.02 0.02 -0.06 0.01 0.05 -0.07 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.02 -0.02 -0.07 -0.03 0.09 0.03 -0.01 -0.01 11 6 -0.01 0.02 0.01 -0.00 -0.11 -0.07 0.05 0.01 0.03 12 6 0.03 -0.08 0.06 0.01 0.02 -0.03 -0.01 0.10 0.01 13 6 -0.00 -0.02 0.07 0.04 0.02 -0.08 -0.01 0.00 0.01 14 6 -0.00 -0.00 0.00 0.04 0.04 -0.03 -0.02 -0.01 -0.00 15 6 0.00 -0.00 0.00 0.01 0.00 0.02 -0.02 0.00 -0.01 16 6 0.04 0.02 -0.04 -0.05 -0.02 0.05 -0.00 -0.00 0.01 17 6 -0.03 -0.00 -0.02 0.07 0.01 0.04 -0.00 0.00 -0.01 18 6 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.18 0.01 0.12 19 6 -0.04 -0.00 -0.03 0.06 -0.00 0.06 0.00 0.00 -0.01 20 6 0.05 0.02 -0.02 -0.10 -0.02 0.02 0.00 -0.00 0.00 21 6 -0.03 0.01 0.03 0.02 -0.02 -0.01 0.02 -0.03 0.01 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.05 23 6 0.01 -0.01 0.05 -0.02 0.01 -0.07 -0.00 -0.00 0.01 24 6 0.00 -0.00 0.01 0.02 -0.00 0.01 -0.10 -0.01 -0.04 25 6 -0.04 -0.16 0.23 -0.01 -0.04 0.06 -0.02 -0.03 0.05 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.04 28 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.03 0.07 29 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.09 0.02 -0.02 30 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.06 -0.08 0.01 -0.12 0.75 0.33 -0.19 -0.03 -0.20 33 1 -0.02 0.20 -0.02 -0.00 0.01 0.10 0.16 -0.58 -0.19 34 1 0.13 -0.41 -0.03 -0.03 -0.07 -0.08 -0.12 0.03 -0.07 35 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.07 0.04 0.01 0.06 36 1 0.01 -0.01 -0.02 -0.05 -0.00 0.18 -0.01 -0.01 -0.03 37 1 -0.00 -0.01 -0.02 -0.10 0.05 0.16 0.06 0.02 -0.00 38 1 0.02 -0.00 -0.01 0.06 0.01 -0.06 -0.03 -0.00 0.07 39 1 -0.05 -0.00 -0.03 -0.00 0.00 -0.03 0.01 0.01 0.01 40 1 0.03 -0.00 0.02 -0.10 -0.00 -0.08 0.02 0.00 0.00 41 1 -0.11 -0.03 0.03 0.14 0.04 -0.06 0.02 0.01 -0.00 42 1 0.05 -0.09 0.02 0.10 -0.12 -0.01 0.11 -0.15 0.01 43 1 0.00 0.00 -0.00 0.00 -0.01 0.01 0.07 0.05 -0.15 44 1 0.48 -0.52 -0.09 0.10 -0.11 -0.01 0.08 -0.09 -0.01 45 1 -0.05 -0.01 -0.00 -0.05 -0.01 -0.00 0.22 0.03 0.01 46 1 0.02 0.02 -0.03 0.02 0.01 -0.02 -0.04 -0.02 0.04 47 1 -0.02 -0.02 0.03 -0.04 -0.02 0.05 0.22 0.15 -0.30 48 1 0.05 0.01 0.00 0.05 0.01 0.01 -0.23 -0.02 -0.05 100 101 102 A A A Frequencies -- 1384.3530 1392.0309 1423.8631 Red. masses -- 2.3793 1.7194 1.7211 Frc consts -- 2.6866 1.9630 2.0559 IR Inten -- 10.8123 12.7297 31.0634 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.00 5 7 0.03 0.08 -0.07 0.03 -0.07 0.07 0.02 -0.01 -0.02 6 7 -0.08 -0.00 -0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.02 7 7 0.01 -0.06 0.05 0.01 0.03 -0.05 0.03 -0.04 -0.01 8 7 -0.01 -0.05 0.07 -0.00 0.08 -0.09 -0.01 0.05 -0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.09 -0.01 0.03 -0.00 0.00 -0.01 0.05 0.05 -0.02 11 6 0.01 -0.01 -0.02 -0.00 0.03 0.02 -0.11 -0.01 -0.09 12 6 0.02 -0.10 -0.02 0.00 -0.08 -0.08 -0.02 0.01 0.01 13 6 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 14 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.02 15 6 0.01 -0.01 0.02 0.00 -0.00 -0.01 0.04 -0.01 0.08 16 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 17 6 0.02 0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.00 -0.01 18 6 0.15 0.01 0.11 -0.00 -0.00 -0.00 0.03 0.00 0.02 19 6 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 20 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 21 6 -0.01 0.03 -0.02 0.01 -0.07 0.07 0.01 -0.06 0.06 22 6 -0.03 0.00 -0.04 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 25 6 0.02 0.02 -0.05 -0.03 0.00 0.04 -0.05 0.05 0.02 26 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 27 6 -0.04 -0.02 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 28 6 -0.03 -0.02 0.06 0.00 0.00 -0.00 -0.01 -0.01 0.01 29 6 0.07 0.02 -0.02 -0.00 -0.00 0.00 0.02 0.00 -0.01 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.19 0.09 0.03 -0.20 -0.09 0.62 -0.06 0.52 33 1 -0.18 0.69 0.25 -0.15 0.41 0.36 0.01 -0.05 -0.12 34 1 0.11 -0.08 0.04 0.00 0.63 0.22 -0.05 0.02 0.00 35 1 0.02 -0.00 -0.01 -0.02 -0.00 0.01 -0.07 0.18 -0.01 36 1 -0.01 -0.01 0.04 0.02 -0.00 -0.06 -0.06 0.13 0.16 37 1 -0.03 0.01 0.04 0.02 -0.02 -0.05 -0.12 -0.01 0.18 38 1 0.07 0.01 -0.13 0.15 0.01 -0.25 -0.15 -0.01 0.24 39 1 -0.03 -0.01 -0.03 -0.00 -0.01 0.02 0.02 -0.01 0.02 40 1 -0.05 -0.01 -0.02 0.01 -0.00 0.02 0.03 0.00 0.03 41 1 -0.01 -0.00 -0.01 -0.04 -0.01 0.02 -0.02 -0.01 0.02 42 1 -0.10 0.14 -0.02 0.02 -0.10 0.09 -0.12 0.08 0.07 43 1 0.07 0.05 -0.13 -0.00 0.00 0.00 0.03 0.01 -0.04 44 1 -0.07 0.08 0.01 0.07 -0.06 -0.02 0.07 -0.03 -0.07 45 1 0.14 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 46 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 47 1 0.17 0.11 -0.23 -0.00 -0.00 0.00 0.03 0.02 -0.05 48 1 -0.17 -0.01 -0.04 0.00 0.00 0.00 -0.04 -0.00 -0.01 103 104 105 A A A Frequencies -- 1425.3518 1431.7496 1458.2683 Red. masses -- 1.2744 2.6820 1.4215 Frc consts -- 1.5255 3.2393 1.7811 IR Inten -- 0.7932 41.6805 132.8647 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 -0.00 0.00 0.00 -0.05 -0.02 0.08 -0.03 0.01 0.02 6 7 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.01 0.01 0.00 -0.09 0.12 -0.00 -0.01 0.02 -0.01 8 7 0.00 -0.01 0.01 0.02 -0.10 0.07 0.00 -0.02 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.02 -0.01 0.06 -0.01 -0.02 -0.03 0.12 -0.00 11 6 0.02 0.02 0.03 -0.09 0.02 -0.05 0.04 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.06 -0.04 13 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 14 6 0.00 -0.09 -0.11 0.03 0.00 0.01 -0.01 -0.01 -0.01 15 6 -0.01 -0.00 -0.01 0.03 -0.01 0.05 -0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.02 17 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 20 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 21 6 -0.00 0.01 -0.01 -0.03 0.15 -0.12 0.00 0.03 -0.03 22 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.00 0.13 -0.13 -0.03 0.01 -0.02 0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.09 -0.07 -0.11 0.47 -0.18 0.32 -0.13 0.10 -0.07 33 1 -0.00 0.01 0.03 0.01 -0.14 0.18 -0.03 0.00 0.19 34 1 0.01 -0.01 0.00 0.09 0.27 0.12 0.10 0.28 0.15 35 1 0.12 0.48 0.32 -0.10 0.02 -0.08 0.10 -0.00 0.08 36 1 -0.26 0.29 0.35 0.03 0.02 -0.02 -0.06 0.04 0.08 37 1 0.04 0.15 0.53 -0.09 -0.04 -0.00 0.08 0.04 0.02 38 1 0.08 0.01 -0.14 0.14 0.01 -0.24 -0.45 -0.04 0.73 39 1 0.00 0.00 0.01 0.02 -0.00 0.04 0.01 -0.01 0.03 40 1 0.00 -0.00 0.00 0.03 -0.00 0.04 0.02 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.02 0.03 42 1 0.02 -0.01 -0.01 0.31 -0.24 -0.15 0.05 -0.02 -0.04 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.00 44 1 -0.02 0.01 0.01 -0.16 0.05 0.17 0.02 -0.03 0.01 45 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 47 1 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 48 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1472.6241 1490.0006 1504.4492 Red. masses -- 3.1822 3.5532 1.2458 Frc consts -- 4.0659 4.6478 1.6613 IR Inten -- 15.7121 32.8338 9.5766 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.03 0.01 -0.05 0.01 -0.00 0.01 3 9 0.00 0.00 0.00 0.02 -0.00 0.03 -0.01 0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.01 -0.00 -0.03 6 7 -0.04 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.05 0.06 -0.00 -0.01 -0.02 11 6 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.03 0.05 -0.02 -0.05 0.05 -0.05 13 6 -0.00 -0.00 -0.00 0.01 0.04 -0.14 -0.00 -0.01 0.03 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 15 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.20 -0.00 0.18 -0.04 0.00 -0.04 17 6 -0.00 -0.00 0.00 -0.13 -0.03 0.01 0.03 0.01 0.00 18 6 0.12 0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.16 -0.04 0.02 0.03 0.01 -0.01 20 6 0.00 0.00 0.00 0.16 0.02 0.06 -0.04 -0.00 -0.01 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.01 22 6 -0.04 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.06 0.03 -0.19 0.02 -0.01 0.04 24 6 -0.10 0.02 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 26 6 -0.17 -0.06 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.16 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.18 0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.14 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.05 -0.00 0.04 -0.09 0.10 -0.03 0.02 -0.02 0.00 33 1 0.00 0.01 -0.01 -0.01 -0.21 0.30 -0.03 -0.35 0.56 34 1 -0.02 0.01 -0.00 0.39 -0.26 0.04 0.67 -0.15 0.19 35 1 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.06 0.00 36 1 0.00 -0.01 0.00 0.02 -0.05 -0.02 0.02 -0.07 -0.00 37 1 -0.01 -0.01 -0.00 -0.03 -0.02 -0.03 -0.09 -0.03 0.01 38 1 -0.00 -0.00 0.00 0.09 0.01 -0.17 -0.00 -0.00 -0.01 39 1 0.00 -0.00 0.00 0.08 -0.03 0.23 -0.02 0.01 -0.05 40 1 0.00 -0.00 0.00 0.09 -0.05 0.29 -0.01 0.01 -0.06 41 1 -0.00 -0.00 0.00 -0.35 -0.12 0.24 0.07 0.03 -0.05 42 1 0.00 -0.00 -0.00 -0.03 0.02 0.02 -0.02 0.02 0.02 43 1 0.10 0.04 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.02 -0.00 -0.02 45 1 0.50 0.03 0.16 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 -0.07 -0.13 0.35 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.04 -0.13 0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 0.45 0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1508.3058 1516.2978 1530.2564 Red. masses -- 1.0459 1.0812 4.1956 Frc consts -- 1.4019 1.4646 5.7886 IR Inten -- 6.2742 6.5405 34.3029 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.26 -0.21 -0.12 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.12 0.12 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.07 -0.06 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.02 11 6 -0.02 -0.01 -0.00 -0.03 0.02 -0.02 0.02 -0.02 0.01 12 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.07 0.05 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.15 0.06 0.14 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.12 -0.11 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.04 0.04 0.09 0.09 -0.04 0.05 -0.06 0.05 -0.02 33 1 -0.00 -0.03 0.06 -0.01 0.01 0.01 -0.12 0.40 -0.14 34 1 0.08 -0.03 0.02 0.03 -0.05 -0.01 0.08 -0.34 -0.06 35 1 -0.02 -0.35 -0.16 0.55 -0.27 0.33 -0.13 0.08 -0.07 36 1 -0.04 0.60 -0.17 -0.21 -0.14 0.46 0.05 0.03 -0.10 37 1 0.61 0.26 0.06 0.21 -0.02 -0.40 -0.06 0.01 0.13 38 1 0.02 0.00 -0.04 0.03 0.00 -0.04 -0.16 -0.02 0.28 39 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.02 0.01 0.06 -0.24 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.02 0.01 0.02 -0.28 0.14 0.24 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1547.2093 1565.5799 1597.0791 Red. masses -- 3.3906 3.6914 4.4845 Frc consts -- 4.7822 5.3308 6.7394 IR Inten -- 5.9109 137.0403 102.5758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.10 -0.14 0.03 6 7 -0.06 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.09 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.11 -0.16 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.12 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.14 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.16 0.00 0.00 -0.00 18 6 -0.09 -0.07 0.22 -0.00 -0.00 0.00 0.01 0.00 -0.01 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.28 -0.04 22 6 0.07 0.06 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 -0.00 0.00 0.23 0.04 0.05 -0.00 0.00 -0.00 24 6 -0.06 -0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.22 0.19 0.10 26 6 0.10 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.06 -0.14 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 -0.00 -0.02 -0.01 0.02 -0.00 0.01 0.00 0.01 33 1 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.03 0.14 -0.07 34 1 -0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.11 0.07 -0.04 35 1 0.05 -0.03 0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 36 1 -0.03 0.05 0.05 0.01 -0.00 -0.01 0.00 -0.00 -0.00 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.45 0.03 0.36 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.24 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 0.45 0.10 -0.04 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.38 -0.43 -0.07 43 1 -0.26 -0.07 0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.41 -0.21 -0.33 45 1 -0.33 -0.07 0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.00 46 1 -0.27 -0.17 0.37 -0.00 -0.00 0.00 -0.01 -0.01 0.01 47 1 -0.24 -0.15 0.30 -0.00 -0.00 0.00 -0.01 -0.01 0.01 48 1 -0.39 -0.09 0.06 -0.01 -0.00 0.00 -0.02 -0.00 0.00 115 116 117 A A A Frequencies -- 1599.5420 1612.5572 1654.2451 Red. masses -- 4.8429 7.6242 7.5299 Frc consts -- 7.3003 11.6808 12.1406 IR Inten -- 50.6010 18.4047 0.8528 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.16 -0.05 0.07 -0.28 -0.10 0.15 -0.09 -0.04 0.07 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.05 -0.01 -0.01 -0.07 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.29 0.08 -0.07 0.39 0.12 -0.13 0.13 0.04 -0.05 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.17 -0.08 0.17 0.16 0.10 -0.27 0.01 0.05 -0.17 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 0.04 -0.12 -0.09 -0.07 0.22 -0.02 -0.03 0.10 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.18 0.07 -0.10 -0.17 -0.02 -0.01 0.16 -0.09 0.35 25 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.08 0.00 -0.04 0.13 -0.00 0.07 -0.18 0.03 -0.16 27 6 0.01 -0.03 0.09 -0.01 -0.02 0.04 -0.02 0.08 -0.23 28 6 -0.05 -0.05 0.11 0.02 0.06 -0.15 -0.00 -0.08 0.23 29 6 -0.16 -0.02 -0.03 0.00 0.02 -0.05 0.19 -0.02 0.14 30 6 0.14 0.04 -0.05 0.00 -0.06 0.16 -0.16 0.08 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.16 -0.00 -0.09 -0.25 -0.00 -0.15 -0.09 -0.00 -0.06 33 1 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.05 -0.02 0.03 0.05 -0.02 0.03 0.01 -0.00 0.01 36 1 -0.04 0.06 0.06 -0.05 0.07 0.08 -0.01 0.02 0.02 37 1 0.05 0.01 -0.01 0.06 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.03 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.24 -0.06 0.08 0.25 0.05 -0.01 0.06 0.01 0.06 44 1 0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.37 0.06 -0.02 -0.38 -0.07 0.04 0.25 0.09 -0.15 46 1 0.22 0.11 -0.21 -0.01 -0.01 0.03 -0.27 -0.08 0.10 47 1 0.21 0.13 -0.27 -0.21 -0.10 0.16 0.28 0.10 -0.15 48 1 0.40 0.07 0.01 -0.09 0.01 -0.07 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1683.8403 1704.2635 1713.3959 Red. masses -- 8.7128 6.0832 7.7120 Frc consts -- 14.5549 10.4101 13.3393 IR Inten -- 60.6147 84.7233 147.3930 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.06 0.10 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.23 -0.01 -0.00 0.00 0.37 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 -0.00 0.00 0.05 0.02 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.16 20 6 0.13 0.08 -0.23 0.01 0.00 -0.00 -0.34 -0.08 0.04 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.08 -0.12 0.45 -0.00 -0.00 0.00 0.24 0.04 0.02 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.08 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.01 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 0.00 -0.00 0.00 -0.18 0.02 -0.29 40 1 0.31 0.07 -0.00 -0.00 0.00 -0.00 0.20 -0.03 0.32 41 1 -0.26 -0.02 -0.15 -0.01 -0.00 0.00 0.30 0.10 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.37 -0.02 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.13 0.32 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.10 0.13 -0.32 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.34 0.02 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2404.7736 3091.5953 3118.9163 Red. masses -- 12.6858 1.0365 1.0849 Frc consts -- 43.2231 5.8371 6.2177 IR Inten -- 119.3058 21.6322 3.5841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.24 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.59 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.04 35 1 -0.00 0.00 -0.00 -0.28 -0.18 0.31 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.54 0.08 0.24 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.24 0.58 -0.20 -0.01 0.02 -0.01 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3129.5619 3166.0448 3194.9699 Red. masses -- 1.0626 1.1036 1.1030 Frc consts -- 6.1315 6.5179 6.6338 IR Inten -- 18.6585 27.7229 8.1505 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.05 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.04 -0.02 0.04 -0.01 -0.01 0.02 -0.05 -0.03 0.06 33 1 0.84 0.18 0.10 0.00 0.00 0.00 0.02 0.00 0.00 34 1 -0.19 -0.18 0.42 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.00 0.00 -0.00 -0.07 -0.03 0.06 -0.53 -0.33 0.62 36 1 -0.00 -0.00 -0.00 0.64 0.11 0.28 -0.34 -0.05 -0.16 37 1 -0.00 0.00 -0.00 0.25 -0.62 0.21 0.10 -0.22 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3202.8811 3228.6430 3236.9907 Red. masses -- 1.1054 1.0890 1.0912 Frc consts -- 6.6810 6.6882 6.7368 IR Inten -- 0.5755 6.5490 2.3270 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.08 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.47 -0.10 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.33 -0.31 0.74 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.01 -0.29 0.78 0.00 0.01 -0.03 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.28 0.02 -0.18 47 1 0.00 -0.00 0.00 -0.45 0.03 -0.29 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.02 -0.32 0.88 130 131 132 A A A Frequencies -- 3244.5608 3247.7768 3256.6749 Red. masses -- 1.0964 1.0901 1.0948 Frc consts -- 6.8004 6.7750 6.8414 IR Inten -- 4.6349 0.4985 0.7962 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 0.00 0.33 0.15 -0.37 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.28 -0.11 0.79 -0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.19 0.50 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.03 -0.00 0.00 -0.00 0.79 -0.04 0.50 47 1 0.70 -0.04 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.12 0.32 133 134 135 A A A Frequencies -- 3260.2956 3264.2828 3293.3383 Red. masses -- 1.0948 1.0946 1.0968 Frc consts -- 6.8562 6.8717 7.0090 IR Inten -- 2.7331 1.4524 1.4325 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.05 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.05 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 39 1 -0.54 -0.24 0.60 0.07 0.03 -0.08 -0.00 -0.00 0.00 40 1 -0.07 -0.03 0.07 -0.62 -0.29 0.71 -0.00 -0.00 0.00 41 1 0.18 -0.07 0.48 -0.01 0.00 -0.02 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.24 -0.21 0.54 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.54 0.55 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3297.0468 3302.0526 3635.6917 Red. masses -- 1.1024 1.0955 1.0672 Frc consts -- 7.0607 7.0376 8.3115 IR Inten -- 2.3297 5.3769 429.8143 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.04 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.16 0.98 -0.11 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.29 -0.26 0.67 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.63 -0.04 0.76 -0.00 -0.00 0.00 44 1 -0.02 0.44 -0.45 -0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6565.92548******************** X 0.99970 0.02042 -0.01366 Y -0.01375 0.92581 0.37775 Z 0.02036 -0.37745 0.92581 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01319 0.00302 0.00287 Rotational constants (GHZ): 0.27486 0.06288 0.05972 Zero-point vibrational energy 954519.8 (Joules/Mol) 228.13570 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.40 29.80 33.03 51.14 55.96 (Kelvin) 71.33 81.45 92.57 104.33 139.71 178.60 199.82 212.20 236.57 273.39 294.42 309.47 329.59 348.85 350.94 404.00 414.73 419.13 438.43 466.37 496.00 522.34 563.04 584.54 600.07 602.00 644.58 684.08 703.57 753.42 768.65 782.80 827.30 833.94 853.59 867.02 898.00 906.97 918.23 936.19 959.98 972.20 1006.29 1014.87 1042.83 1060.63 1083.63 1097.94 1126.65 1136.12 1140.52 1154.07 1230.42 1240.71 1248.97 1268.35 1281.98 1287.19 1335.49 1343.41 1348.17 1422.78 1429.34 1435.19 1438.42 1447.55 1474.99 1486.40 1508.14 1515.27 1527.35 1561.74 1579.57 1624.71 1647.64 1656.54 1662.61 1694.41 1715.31 1717.34 1750.29 1760.96 1792.44 1803.20 1808.51 1837.81 1851.20 1910.19 1923.46 1933.87 1935.68 1939.05 1961.95 1983.06 1991.78 2002.82 2048.62 2050.76 2059.97 2098.12 2118.78 2143.78 2164.57 2170.12 2181.61 2201.70 2226.09 2252.52 2297.84 2301.38 2320.11 2380.09 2422.67 2452.06 2465.19 3459.93 4448.12 4487.42 4502.74 4555.23 4596.85 4608.23 4645.30 4657.31 4668.20 4672.83 4685.63 4690.84 4696.57 4738.38 4743.71 4750.92 5230.95 Zero-point correction= 0.363557 (Hartree/Particle) Thermal correction to Energy= 0.389687 Thermal correction to Enthalpy= 0.390631 Thermal correction to Gibbs Free Energy= 0.303268 Sum of electronic and zero-point Energies= -1794.405548 Sum of electronic and thermal Energies= -1794.379418 Sum of electronic and thermal Enthalpies= -1794.378474 Sum of electronic and thermal Free Energies= -1794.465837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.532 100.032 183.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.986 Vibrational 242.755 94.070 102.772 Vibration 1 0.593 1.987 7.876 Vibration 2 0.593 1.986 6.565 Vibration 3 0.593 1.985 6.361 Vibration 4 0.594 1.982 5.493 Vibration 5 0.594 1.981 5.315 Vibration 6 0.595 1.978 4.834 Vibration 7 0.596 1.975 4.572 Vibration 8 0.597 1.971 4.320 Vibration 9 0.599 1.967 4.084 Vibration 10 0.603 1.951 3.512 Vibration 11 0.610 1.929 3.035 Vibration 12 0.614 1.914 2.819 Vibration 13 0.617 1.905 2.704 Vibration 14 0.623 1.886 2.498 Vibration 15 0.633 1.854 2.228 Vibration 16 0.640 1.833 2.091 Vibration 17 0.645 1.818 2.000 Vibration 18 0.652 1.797 1.886 Vibration 19 0.659 1.775 1.785 Vibration 20 0.659 1.773 1.774 Vibration 21 0.680 1.709 1.529 Vibration 22 0.685 1.696 1.484 Vibration 23 0.687 1.690 1.466 Vibration 24 0.696 1.665 1.391 Vibration 25 0.709 1.627 1.289 Vibration 26 0.723 1.586 1.190 Vibration 27 0.737 1.548 1.109 Vibration 28 0.759 1.489 0.995 Vibration 29 0.771 1.457 0.940 Vibration 30 0.780 1.433 0.902 Vibration 31 0.781 1.430 0.897 Vibration 32 0.807 1.365 0.802 Vibration 33 0.832 1.304 0.722 Vibration 34 0.845 1.274 0.686 Vibration 35 0.879 1.198 0.602 Vibration 36 0.889 1.174 0.578 Vibration 37 0.899 1.153 0.557 Vibration 38 0.931 1.085 0.495 Vibration 39 0.936 1.075 0.486 Vibration 40 0.951 1.046 0.461 Vibration 41 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.321133-139 -139.493315 -321.195228 Total V=0 0.538668D+28 27.731321 63.853727 Vib (Bot) 0.330942-155 -155.480249 -358.006503 Vib (Bot) 1 0.193578D+02 1.286856 2.963096 Vib (Bot) 2 0.100006D+02 1.000028 2.302650 Vib (Bot) 3 0.902267D+01 0.955335 2.199740 Vib (Bot) 4 0.582288D+01 0.765138 1.761795 Vib (Bot) 5 0.532022D+01 0.725929 1.671514 Vib (Bot) 6 0.416992D+01 0.620127 1.427896 Vib (Bot) 7 0.364926D+01 0.562205 1.294525 Vib (Bot) 8 0.320804D+01 0.506240 1.165660 Vib (Bot) 9 0.284325D+01 0.453816 1.044949 Vib (Bot) 10 0.211460D+01 0.325228 0.748865 Vib (Bot) 11 0.164463D+01 0.216069 0.497517 Vib (Bot) 12 0.146456D+01 0.165707 0.381554 Vib (Bot) 13 0.137580D+01 0.138556 0.319036 Vib (Bot) 14 0.122782D+01 0.089136 0.205244 Vib (Bot) 15 0.105327D+01 0.022538 0.051895 Vib (Bot) 16 0.972651D+00 -0.012043 -0.027730 Vib (Bot) 17 0.921496D+00 -0.035506 -0.081757 Vib (Bot) 18 0.860149D+00 -0.065426 -0.150649 Vib (Bot) 19 0.807793D+00 -0.092700 -0.213450 Vib (Bot) 20 0.802447D+00 -0.095584 -0.220089 Vib (Bot) 21 0.684421D+00 -0.164677 -0.379182 Vib (Bot) 22 0.664047D+00 -0.177801 -0.409402 Vib (Bot) 23 0.655982D+00 -0.183108 -0.421622 Vib (Bot) 24 0.622418D+00 -0.205918 -0.474144 Vib (Bot) 25 0.578499D+00 -0.237697 -0.547318 Vib (Bot) 26 0.537004D+00 -0.270022 -0.621750 Vib (Bot) 27 0.503843D+00 -0.297704 -0.685490 Vib (Bot) 28 0.458333D+00 -0.338819 -0.780159 Vib (Bot) 29 0.436681D+00 -0.359836 -0.828553 Vib (Bot) 30 0.421948D+00 -0.374741 -0.862873 Vib (Bot) 31 0.420171D+00 -0.376574 -0.867095 Vib (Bot) 32 0.383400D+00 -0.416348 -0.958677 Vib (Bot) 33 0.353127D+00 -0.452069 -1.040926 Vib (Bot) 34 0.339358D+00 -0.469342 -1.080699 Vib (Bot) 35 0.307212D+00 -0.512561 -1.180216 Vib (Bot) 36 0.298173D+00 -0.525531 -1.210081 Vib (Bot) 37 0.290080D+00 -0.537482 -1.237597 Vib (Bot) 38 0.266339D+00 -0.574566 -1.322987 Vib (Bot) 39 0.263001D+00 -0.580043 -1.335598 Vib (Bot) 40 0.253424D+00 -0.596152 -1.372690 Vib (Bot) 41 0.247125D+00 -0.607083 -1.397861 Vib (V=0) 0.555121D+12 11.744388 27.042452 Vib (V=0) 1 0.198643D+02 1.298073 2.988922 Vib (V=0) 2 0.105131D+02 1.021732 2.352626 Vib (V=0) 3 0.953651D+01 0.979390 2.255128 Vib (V=0) 4 0.634431D+01 0.802384 1.847558 Vib (V=0) 5 0.584366D+01 0.766685 1.765357 Vib (V=0) 6 0.469979D+01 0.672078 1.547517 Vib (V=0) 7 0.418336D+01 0.621525 1.431114 Vib (V=0) 8 0.374677D+01 0.573657 1.320894 Vib (V=0) 9 0.338688D+01 0.529800 1.219910 Vib (V=0) 10 0.267291D+01 0.426984 0.983167 Vib (V=0) 11 0.221896D+01 0.346149 0.797038 Vib (V=0) 12 0.204756D+01 0.311236 0.716647 Vib (V=0) 13 0.196384D+01 0.293106 0.674902 Vib (V=0) 14 0.182573D+01 0.261436 0.601978 Vib (V=0) 15 0.166592D+01 0.221654 0.510377 Vib (V=0) 16 0.159364D+01 0.202390 0.466021 Vib (V=0) 17 0.154841D+01 0.189885 0.437226 Vib (V=0) 18 0.149492D+01 0.174617 0.402070 Vib (V=0) 19 0.145002D+01 0.161373 0.371574 Vib (V=0) 20 0.144547D+01 0.160010 0.368437 Vib (V=0) 21 0.134760D+01 0.129562 0.298328 Vib (V=0) 22 0.133124D+01 0.124256 0.286110 Vib (V=0) 23 0.132481D+01 0.122154 0.281269 Vib (V=0) 24 0.129838D+01 0.113400 0.261114 Vib (V=0) 25 0.126463D+01 0.101964 0.234781 Vib (V=0) 26 0.123374D+01 0.091223 0.210050 Vib (V=0) 27 0.120983D+01 0.082724 0.190480 Vib (V=0) 28 0.117828D+01 0.071250 0.164059 Vib (V=0) 29 0.116384D+01 0.065895 0.151729 Vib (V=0) 30 0.115425D+01 0.062299 0.143449 Vib (V=0) 31 0.115310D+01 0.061868 0.142456 Vib (V=0) 32 0.113008D+01 0.053108 0.122285 Vib (V=0) 33 0.111213D+01 0.046154 0.106274 Vib (V=0) 34 0.110429D+01 0.043082 0.099201 Vib (V=0) 35 0.108684D+01 0.036165 0.083273 Vib (V=0) 36 0.108216D+01 0.034290 0.078957 Vib (V=0) 37 0.107805D+01 0.032641 0.075158 Vib (V=0) 38 0.106651D+01 0.027966 0.064394 Vib (V=0) 39 0.106495D+01 0.027330 0.062929 Vib (V=0) 40 0.106056D+01 0.025534 0.058794 Vib (V=0) 41 0.105774D+01 0.024378 0.056132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270141D+08 7.431590 17.111868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000001372 -0.000001001 2 9 0.000000207 -0.000001136 -0.000000249 3 9 -0.000000020 0.000000398 0.000000026 4 8 -0.000000084 0.000000616 0.000000234 5 7 0.000000048 -0.000000556 0.000001321 6 7 0.000000173 -0.000000015 -0.000000607 7 7 -0.000000208 0.000000138 0.000001720 8 7 -0.000000117 -0.000000526 0.000002303 9 7 -0.000000158 0.000001335 -0.000000085 10 6 0.000000022 -0.000000015 0.000000122 11 6 0.000000095 -0.000000160 -0.000000743 12 6 0.000000033 -0.000000623 0.000000643 13 6 0.000000056 0.000000119 0.000000003 14 6 0.000000043 0.000000458 -0.000001264 15 6 0.000000047 -0.000000511 -0.000000666 16 6 -0.000000012 -0.000000516 -0.000000012 17 6 -0.000000170 0.000000772 0.000000104 18 6 0.000000210 -0.000000491 -0.000000712 19 6 0.000000056 -0.000000381 -0.000000155 20 6 -0.000000201 0.000000867 0.000000209 21 6 -0.000000032 -0.000000907 0.000001699 22 6 0.000000249 -0.000001134 -0.000000945 23 6 -0.000000017 0.000000322 -0.000000011 24 6 0.000000029 -0.000000076 -0.000000611 25 6 -0.000000269 0.000000090 0.000002315 26 6 0.000000064 -0.000000420 -0.000000716 27 6 -0.000000042 0.000000599 -0.000000263 28 6 0.000000068 -0.000000090 -0.000000502 29 6 -0.000000217 0.000000977 -0.000000195 30 6 -0.000000083 0.000000655 -0.000000332 31 6 -0.000000111 0.000001002 -0.000000194 32 1 0.000000164 -0.000000626 -0.000000934 33 1 0.000000009 -0.000000643 0.000000627 34 1 0.000000131 -0.000001144 0.000000410 35 1 -0.000000018 0.000000916 -0.000001110 36 1 0.000000008 0.000000650 -0.000001283 37 1 0.000000123 0.000000302 -0.000001820 38 1 -0.000000184 0.000000724 0.000000765 39 1 -0.000000201 0.000001228 0.000000280 40 1 0.000000153 -0.000000840 -0.000000248 41 1 -0.000000219 0.000001419 0.000000284 42 1 0.000000054 -0.000001432 0.000001594 43 1 0.000000316 -0.000001589 -0.000000946 44 1 -0.000000319 0.000000479 0.000002715 45 1 0.000000237 -0.000000987 -0.000000901 46 1 -0.000000082 0.000000906 -0.000000208 47 1 0.000000133 -0.000000346 -0.000000670 48 1 -0.000000218 0.000001557 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00129 0.00220 0.00244 0.00298 0.00451 Eigenvalues --- 0.00583 0.00918 0.01094 0.01546 0.01554 Eigenvalues --- 0.01669 0.01716 0.01819 0.01825 0.01841 Eigenvalues --- 0.01947 0.02036 0.02295 0.02318 0.02376 Eigenvalues --- 0.02446 0.02486 0.02489 0.02561 0.02591 Eigenvalues --- 0.02765 0.02855 0.02956 0.02973 0.03484 Eigenvalues --- 0.03785 0.03858 0.03930 0.04328 0.04485 Eigenvalues --- 0.04622 0.04712 0.04911 0.04984 0.05320 Eigenvalues --- 0.05471 0.05973 0.06186 0.06580 0.07519 Eigenvalues --- 0.07908 0.07986 0.08389 0.08554 0.09798 Eigenvalues --- 0.10035 0.10806 0.11333 0.11479 0.11822 Eigenvalues --- 0.11950 0.12106 0.12160 0.12560 0.12642 Eigenvalues --- 0.12951 0.14000 0.15015 0.15277 0.16003 Eigenvalues --- 0.16731 0.17781 0.17890 0.18007 0.18570 Eigenvalues --- 0.18776 0.19011 0.19428 0.19457 0.19890 Eigenvalues --- 0.20174 0.20616 0.20872 0.21306 0.21696 Eigenvalues --- 0.22705 0.23659 0.23780 0.24117 0.25698 Eigenvalues --- 0.26474 0.27379 0.27607 0.28000 0.29901 Eigenvalues --- 0.30050 0.30610 0.31058 0.31441 0.32830 Eigenvalues --- 0.34236 0.34806 0.35111 0.35187 0.35393 Eigenvalues --- 0.35451 0.35898 0.36359 0.36823 0.36897 Eigenvalues --- 0.37124 0.37317 0.37436 0.37493 0.37724 Eigenvalues --- 0.37981 0.38100 0.38120 0.38442 0.38752 Eigenvalues --- 0.40046 0.41157 0.42317 0.43456 0.43929 Eigenvalues --- 0.44668 0.44792 0.45829 0.46174 0.48368 Eigenvalues --- 0.48438 0.48698 0.48941 0.49765 0.50511 Eigenvalues --- 0.51508 0.51740 0.53536 0.54926 0.55410 Eigenvalues --- 0.60024 0.63358 1.30653 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30364 -0.00000 0.00000 -0.00000 -0.00000 3.30364 R2 3.24529 0.00000 0.00000 0.00000 0.00000 3.24529 R3 2.56169 0.00000 0.00000 -0.00000 -0.00000 2.56169 R4 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R5 2.65912 0.00000 0.00000 0.00000 0.00000 2.65912 R6 1.84446 0.00000 0.00000 0.00000 0.00000 1.84446 R7 2.55691 -0.00000 0.00000 -0.00000 -0.00000 2.55691 R8 2.74314 -0.00000 0.00000 -0.00000 -0.00000 2.74314 R9 2.53424 0.00000 0.00000 0.00000 0.00000 2.53424 R10 2.44412 0.00000 0.00000 0.00000 0.00000 2.44412 R11 2.60772 -0.00000 0.00000 -0.00000 -0.00000 2.60772 R12 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R13 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R14 2.55734 -0.00000 0.00000 -0.00000 -0.00000 2.55734 R15 2.18673 0.00000 0.00000 0.00000 0.00000 2.18673 R16 2.94755 -0.00000 0.00000 -0.00000 -0.00000 2.94755 R17 2.92108 0.00000 0.00000 0.00000 0.00000 2.92108 R18 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 R19 2.89440 0.00000 0.00000 0.00000 0.00000 2.89440 R20 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R21 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R22 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R23 2.05708 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R24 2.62940 0.00000 0.00000 0.00000 0.00000 2.62940 R25 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R26 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R27 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R28 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R29 2.61093 -0.00000 0.00000 -0.00000 -0.00000 2.61093 R30 2.62559 -0.00000 0.00000 0.00000 0.00000 2.62559 R31 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R32 2.57962 -0.00000 0.00000 -0.00000 -0.00000 2.57962 R33 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R34 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R35 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R36 2.61361 -0.00000 0.00000 -0.00000 -0.00000 2.61361 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R39 2.03940 -0.00000 0.00000 -0.00000 -0.00000 2.03940 R40 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R41 2.64244 -0.00000 0.00000 -0.00000 -0.00000 2.64243 R42 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R43 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R44 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R45 2.61606 -0.00000 0.00000 -0.00000 -0.00000 2.61606 R46 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R47 2.64213 0.00000 0.00000 0.00000 0.00000 2.64213 R48 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R49 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R50 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R51 2.71039 0.00000 0.00000 0.00000 0.00000 2.71039 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55984 A2 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A3 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A4 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A5 2.27544 0.00000 0.00000 -0.00000 -0.00000 2.27544 A6 1.95870 0.00000 0.00000 0.00000 0.00000 1.95870 A7 1.79520 0.00000 0.00000 0.00000 0.00000 1.79520 A8 1.79332 -0.00000 0.00000 -0.00000 -0.00000 1.79332 A9 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92965 0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90870 -0.00000 0.00000 -0.00000 -0.00000 1.90870 A14 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A15 1.94163 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A16 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A17 1.85512 -0.00000 0.00000 -0.00000 -0.00000 1.85512 A18 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A19 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94792 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04385 A41 2.16154 -0.00000 0.00000 -0.00000 -0.00000 2.16154 A42 2.13067 -0.00000 0.00000 -0.00000 -0.00000 2.13067 A43 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A44 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A45 1.99961 -0.00000 0.00000 -0.00000 -0.00000 1.99961 A46 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A47 2.21042 0.00000 0.00000 0.00000 0.00000 2.21042 A48 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A49 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A50 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A51 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 A52 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A53 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A54 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A55 2.14370 -0.00000 0.00000 -0.00000 -0.00000 2.14370 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A58 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A59 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A60 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A61 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A62 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A63 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A64 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A66 2.00072 -0.00000 0.00000 -0.00000 -0.00000 2.00072 A67 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A72 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A73 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A74 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A77 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A78 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A81 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A82 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A83 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D2 3.12366 0.00000 0.00000 0.00000 0.00000 3.12366 D3 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D4 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D5 -2.80331 -0.00000 0.00000 -0.00000 -0.00000 -2.80331 D6 -0.72204 -0.00000 0.00000 -0.00000 -0.00000 -0.72204 D7 1.39997 0.00000 0.00000 -0.00000 -0.00000 1.39997 D8 3.11147 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D9 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D10 -0.98771 0.00000 0.00000 -0.00000 -0.00000 -0.98771 D11 1.09961 -0.00000 0.00000 -0.00000 -0.00000 1.09961 D12 -3.12181 0.00000 0.00000 -0.00000 -0.00000 -3.12181 D13 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 D14 -2.08092 -0.00000 0.00000 -0.00000 -0.00000 -2.08092 D15 -0.01915 -0.00000 0.00000 -0.00000 -0.00000 -0.01915 D16 -0.00586 -0.00000 0.00000 -0.00000 -0.00000 -0.00586 D17 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D18 -3.11187 0.00000 0.00000 0.00000 0.00000 -3.11187 D19 0.03484 0.00000 0.00000 0.00000 0.00000 0.03484 D20 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D21 -3.12217 -0.00000 0.00000 -0.00000 -0.00000 -3.12217 D22 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D23 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D25 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D26 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D27 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D28 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D29 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D30 -0.90062 0.00000 0.00000 0.00000 0.00000 -0.90062 D31 1.26410 0.00000 0.00000 0.00000 0.00000 1.26410 D32 -2.97024 0.00000 0.00000 0.00000 0.00000 -2.97024 D33 -2.96997 -0.00000 0.00000 0.00000 0.00000 -2.96997 D34 -0.80524 -0.00000 0.00000 0.00000 0.00000 -0.80524 D35 1.24360 -0.00000 0.00000 0.00000 0.00000 1.24360 D36 1.19270 -0.00000 0.00000 0.00000 0.00000 1.19270 D37 -2.92576 0.00000 0.00000 0.00000 0.00000 -2.92576 D38 -0.87691 0.00000 0.00000 0.00000 0.00000 -0.87691 D39 1.17505 -0.00000 0.00000 0.00000 0.00000 1.17505 D40 -0.91070 0.00000 0.00000 0.00000 0.00000 -0.91070 D41 -3.01252 -0.00000 0.00000 0.00000 0.00000 -3.01252 D42 -3.05806 0.00000 0.00000 0.00000 0.00000 -3.05806 D43 1.13937 0.00000 0.00000 0.00000 0.00000 1.13937 D44 -0.96244 0.00000 0.00000 0.00000 0.00000 -0.96244 D45 -0.94852 -0.00000 0.00000 0.00000 0.00000 -0.94852 D46 -3.03427 -0.00000 0.00000 0.00000 0.00000 -3.03427 D47 1.14710 -0.00000 0.00000 0.00000 0.00000 1.14710 D48 -3.08592 -0.00000 0.00000 0.00000 0.00000 -3.08592 D49 0.06223 -0.00000 0.00000 0.00000 0.00000 0.06223 D50 1.13955 0.00000 0.00000 0.00000 0.00000 1.13955 D51 -1.99548 0.00000 0.00000 0.00000 0.00000 -1.99548 D52 -0.97790 0.00000 0.00000 0.00000 0.00000 -0.97790 D53 2.17025 0.00000 0.00000 0.00000 0.00000 2.17025 D54 1.12322 0.00000 0.00000 0.00000 0.00000 1.12322 D55 -0.97877 0.00000 0.00000 0.00000 0.00000 -0.97877 D56 -3.06949 0.00000 0.00000 0.00000 0.00000 -3.06949 D57 -1.07202 0.00000 0.00000 0.00000 0.00000 -1.07202 D58 3.10918 0.00000 0.00000 0.00000 0.00000 3.10918 D59 1.01846 0.00000 0.00000 0.00000 0.00000 1.01846 D60 -3.11947 -0.00000 0.00000 0.00000 0.00000 -3.11947 D61 1.06173 -0.00000 0.00000 0.00000 0.00000 1.06173 D62 -1.02899 -0.00000 0.00000 0.00000 0.00000 -1.02899 D63 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 D64 -1.22154 0.00000 0.00000 0.00000 0.00000 -1.22154 D65 -2.15748 -0.00000 0.00000 0.00000 0.00000 -2.15748 D66 0.95677 -0.00000 0.00000 0.00000 0.00000 0.95677 D67 -0.09108 0.00000 0.00000 0.00000 0.00000 -0.09108 D68 3.02317 0.00000 0.00000 0.00000 0.00000 3.02317 D69 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D71 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D74 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D75 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D76 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D77 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D78 0.00236 -0.00000 0.00000 0.00000 0.00000 0.00236 D79 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D82 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D83 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D84 -0.00838 -0.00000 0.00000 0.00000 0.00000 -0.00838 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D87 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D88 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D89 -3.02421 -0.00000 0.00000 -0.00000 -0.00000 -3.02421 D90 0.11827 -0.00000 0.00000 -0.00000 -0.00000 0.11827 D91 0.12374 0.00000 0.00000 -0.00000 -0.00000 0.12374 D92 -3.01696 0.00000 0.00000 -0.00000 -0.00000 -3.01696 D93 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D94 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D99 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D100 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D101 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D102 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D103 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D104 -3.12769 0.00000 0.00000 -0.00000 -0.00000 -3.12769 D105 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D106 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D107 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D108 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13059 -0.00000 0.00000 0.00000 0.00000 3.13059 D112 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D113 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D114 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D115 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D119 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D120 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D121 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D124 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.417726D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7482 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7173 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3556 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3408 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4071 -DE/DX = 0.0 ! ! R6 R(4,38) 0.976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3531 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4516 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3411 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2934 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3799 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3199 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3201 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3533 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1572 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5598 -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) 1.5077 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.091 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3914 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0895 -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) 1.3816 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3894 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0826 -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) 1.3841 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0823 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3831 -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) 1.0792 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3989 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3983 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0806 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.084 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3844 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3982 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3972 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4343 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3725 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.7604 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3631 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2334 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3733 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2253 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.8573 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7498 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2714 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0614 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5605 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1221 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3602 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4124 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2471 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9374 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2905 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8224 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0453 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2981 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6076 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4508 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4858 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6027 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2768 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3587 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7237 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9425 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3328 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0617 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.776 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0629 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8567 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6924 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3387 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6106 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9583 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4148 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0487 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1041 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8472 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0784 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8343 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0855 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5693 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7819 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6479 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1846 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0799 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7355 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5124 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6554 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8322 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5249 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8247 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6497 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2209 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9346 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8436 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5382 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4176 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0441 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6712 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.449 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8798 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6328 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7769 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.59 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8162 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3073 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8748 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7474 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7773 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4753 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8072 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3482 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8442 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8675 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.322 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8105 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8811 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9832 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1356 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9377 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9703 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3661 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9728 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2692 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4122 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.618 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3697 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.2122 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.2742 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0739 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5916 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0028 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8668 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.1777 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.2279 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.0975 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3355 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9579 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.2971 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9963 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3534 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.8873 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1405 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5381 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2103 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9941 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4309 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8764 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4046 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.804 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.6019 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4276 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.1821 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.1665 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.1371 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.2532 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.3368 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.6338 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.2435 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.3254 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.1792 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.6044 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.2141 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.2813 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.1439 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.3463 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -173.8509 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.7239 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.8102 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.5654 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2917 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3327 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.0294 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3462 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.3557 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0792 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.8686 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.422 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1431 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.3537 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7324 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8328 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9567 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.5774 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9892 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6142 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.8191 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.2185 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.2149 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0994 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8741 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.74 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2335 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8415 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3378 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1941 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3096 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8785 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.135 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0955 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.891 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0239 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9728 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4688 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.48 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1376 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5116 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.7865 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1373 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.2746 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.7764 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 7.0897 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -172.8593 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.995 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0926 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0186 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.921 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9717 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1268 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0785 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.823 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6276 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8473 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.3217 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2034 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6843 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2264 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2661 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8232 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.162 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.936 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3698 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.4042 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.052 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8874 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9611 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0218 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0574 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9644 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7177 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1892 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1121 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9811 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9482 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.279747D+01 0.711047D+01 0.237180D+02 x -0.185044D+01 -0.470334D+01 -0.156887D+02 y -0.113878D+01 -0.289449D+01 -0.965497D+01 z 0.176208D+01 0.447876D+01 0.149395D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.313629D+03 0.464751D+02 0.517105D+02 aniso 0.223620D+03 0.331371D+02 0.368699D+02 xx 0.427520D+03 0.633519D+02 0.704885D+02 yx 0.348035D+02 0.515734D+01 0.573832D+01 yy 0.206938D+03 0.306651D+02 0.341195D+02 zx -0.250737D+02 -0.371555D+01 -0.413410D+01 zy -0.512419D+02 -0.759327D+01 -0.844865D+01 zz 0.306430D+03 0.454082D+02 0.505234D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.78138873 -1.23849991 3.47837386 9 -2.37631481 0.64698006 7.33331481 9 -11.08701244 -0.71729394 7.95327478 8 -2.87673421 -0.29892444 -0.64166490 7 -2.67774349 4.65016475 1.88475482 7 2.75610789 -2.04557698 -0.83469907 7 -3.90067317 4.87034854 -0.34992080 7 -5.07046801 7.99574189 2.28486359 7 9.54138966 -2.23781288 -13.50541898 6 -2.26294653 -0.01726887 1.93026952 6 -0.42109534 -2.20780539 2.63539394 6 -0.95144252 2.56343483 2.32097220 6 -4.64691532 -0.19938100 3.57231167 6 -1.49270021 -4.77622420 1.84011897 6 2.18453546 -1.86535066 1.53480375 6 -4.60567402 0.13493102 6.18004635 6 -6.99281141 -0.73144919 2.49959179 6 5.30208101 -1.68161862 -1.26567027 6 -6.72248653 -0.02383569 7.70019806 6 -9.17781908 -0.91259277 3.94412442 6 -3.40938615 6.52486825 3.42506783 6 6.69343707 -1.21688888 0.85625643 6 -8.99968905 -0.55137030 6.52651479 6 6.25147300 -1.80886391 -3.88225724 6 -5.31313681 6.89821077 -0.01220686 6 8.83680318 -1.71908016 -4.42663236 6 4.53357650 -2.02280071 -5.87863543 6 9.69011772 -1.82655978 -6.89536748 6 5.36842536 -2.13387316 -8.35542046 6 7.95480703 -2.03390554 -8.87692600 6 8.83170954 -2.14735008 -11.43903432 1 -0.22982564 -2.16472421 4.69152259 1 0.60942332 2.71721964 0.98285113 1 -0.22758977 2.75035537 4.23739897 1 -1.65675938 -4.86884844 -0.21012676 1 -3.35537590 -5.08142485 2.67250226 1 -0.24253627 -6.29157932 2.47276531 1 -3.51772061 1.32088467 -1.24778127 1 -7.07418641 -1.02150102 0.47611508 1 -6.59355020 0.25481647 9.72229039 1 -10.99419808 -1.32753937 3.09698437 1 -2.68777829 6.74361108 5.32286042 1 8.69464722 -0.86023606 1.02094750 1 -6.54944107 7.60356471 -1.47632927 1 10.20797616 -1.57810291 -2.91132439 1 2.53350927 -2.09754069 -5.45335359 1 11.69655564 -1.75783112 -7.30065298 1 4.02512854 -2.29622042 -9.89316852 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.279747D+01 0.711047D+01 0.237180D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.279747D+01 0.711047D+01 0.237180D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.313629D+03 0.464751D+02 0.517105D+02 aniso 0.223620D+03 0.331371D+02 0.368699D+02 xx 0.347038D+03 0.514258D+02 0.572189D+02 yx -0.777681D+01 -0.115240D+01 -0.128222D+01 yy 0.185011D+03 0.274157D+02 0.305041D+02 zx -0.533003D+02 -0.789830D+01 -0.878804D+01 zy 0.201320D+02 0.298326D+01 0.331932D+01 zz 0.408839D+03 0.605837D+02 0.674084D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7417014717,- 1.7560489076,2.5662643255\F,-3.5433858018,-1.0643974508,1.7519163989\F ,-7.0132144878,-1.0849721787,-1.3843570075\O,-0.8629063301,0.247615502 7,-1.2852247153\N,-2.1028688728,2.038670436,0.6926384318\N,1.537949612 3,-1.0335597723,0.2458613441\N,-1.8133285965,2.7316340921,-0.432857861 8\N,-3.4616743231,3.7520679873,0.7091546149\N,8.6166518951,1.011319959 1,-1.643872741\C,-1.550182254,-0.2261830202,-0.1524300552\C,-0.8924769 496,-1.5804259408,0.2554378676\C,-1.4048441343,0.801802882,0.992789401 2\C,-3.031914445,-0.4580601129,-0.4788033338\C,-0.8044053739,-2.536393 962,-0.9380143997\C,0.4715213317,-1.4083407325,0.8744168169\C,-3.95796 95904,-0.8644850966,0.4768569262\C,-3.5180566135,-0.2748276778,-1.7721 185868\C,2.6425843324,-0.9902823259,1.0717873809\C,-5.2956552746,-1.08 23630316,0.2083977145\C,-4.8537166081,-0.4810917731,-2.0944739904\C,-3 .0891561771,2.6620165388,1.3537935553\C,2.3978339631,-1.3480911367,2.3 661973011\C,-5.7202605397,-0.8812318923,-1.0935489767\C,3.937130283,-0 .5701201617,0.5045362333\C,-2.655615718,3.7463648004,-0.3778698702\C,5 .120665291,-0.6361906394,1.2473776697\C,3.9895988304,-0.0915881464,-0. 8083015344\C,6.3245366254,-0.2300823664,0.7000359315\C,5.1894535543,0. 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FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 4 hours 38 minutes 21.1 seconds. Elapsed time: 0 days 1 hours 9 minutes 39.2 seconds. File lengths (MBytes): RWF= 1795 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 12 22:49:23 2023.